{
    "coordinate_units": "angstrom",
    "document": {
        "atoms": [
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "befdfbe0104b415aac56c9e28ccb7517",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    1.2141606831867162,
                    0.4358825480033518,
                    -0.07362437311709845
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "dccf449befa543a1a50fb9cf09ccff28",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    0.9931075378107003,
                    -0.8897878084128378,
                    0.03895839008933913
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "fb16d835b3624006bc848e9eea0af973",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -0.26783565340611715,
                    -1.3688191809535386,
                    0.07857097167483444
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "4d1f5101fc1b465c9e73aecba6b2bad0",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -1.295045391729347,
                    -0.49697596657721055,
                    0.011916722271983055
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "b4123d38e9404efda7188ffe823624c8",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -1.091841354815134,
                    0.831896319905326,
                    -0.08839085012763795
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "1f6038e52a0643bb9fc24ae5e84794da",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    0.17597417998613823,
                    1.2941640069796543,
                    -0.13230814756990708
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "f96cd31534c142ef8f795e0975542133",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    2.5366713136947108,
                    0.9232465672787228,
                    -0.1307958842960288
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "0671f6b357014be09004710ed9c09aec",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    1.8244433409868661,
                    -1.5881125182067581,
                    0.09479207631791045
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "a28deec2a4db463396e8cb036cb5c639",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -0.4242515363781991,
                    -2.4410036398048245,
                    0.16359547775697775
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 1,
                "ghost": false,
                "id": "a26b44adb8e5465fb3035e60b1744413",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -2.6697136962470998,
                    -1.0114232783180195,
                    0.04408399201392874
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "2236675a52b04d00a5ddd4608a2189c8",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -1.9153120420974445,
                    1.5403750412396922,
                    -0.135788797844654
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "e3260af9a8b840dab4a6b201dcd26d63",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    0.34673972909395084,
                    2.364939401133427,
                    -0.21003687627646106
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "97f25782cf6440919d99f7e3098ad02b",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    3.277208459902742,
                    0.2604702802392062,
                    -0.33228674791542673
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "334c8e38d1834493bb709efac7dba37c",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    2.6840874223693127,
                    1.8226598898969801,
                    -0.5754057917780645
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "016d87c4bcb74c158147c45e44b75c0f",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -3.598896458540175,
                    -0.18969853570239603,
                    0.03635614818282194
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": -1,
                "ghost": false,
                "id": "d16b9de3e5cb4dc4b6183d950d8a775b",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -2.830739156859828,
                    -2.240986593679773,
                    0.07183119472550732
                ],
                "radical": 0,
                "stereo": ""
            }
        ],
        "bonds": [
            {
                "a": "befdfbe0104b415aac56c9e28ccb7517",
                "b": "dccf449befa543a1a50fb9cf09ccff28",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "dccf449befa543a1a50fb9cf09ccff28",
                "b": "fb16d835b3624006bc848e9eea0af973",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "fb16d835b3624006bc848e9eea0af973",
                "b": "4d1f5101fc1b465c9e73aecba6b2bad0",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "4d1f5101fc1b465c9e73aecba6b2bad0",
                "b": "b4123d38e9404efda7188ffe823624c8",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "b4123d38e9404efda7188ffe823624c8",
                "b": "1f6038e52a0643bb9fc24ae5e84794da",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "1f6038e52a0643bb9fc24ae5e84794da",
                "b": "befdfbe0104b415aac56c9e28ccb7517",
                "kind": "aromatic",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "dccf449befa543a1a50fb9cf09ccff28",
                "b": "0671f6b357014be09004710ed9c09aec",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "fb16d835b3624006bc848e9eea0af973",
                "b": "a28deec2a4db463396e8cb036cb5c639",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "b4123d38e9404efda7188ffe823624c8",
                "b": "2236675a52b04d00a5ddd4608a2189c8",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "1f6038e52a0643bb9fc24ae5e84794da",
                "b": "e3260af9a8b840dab4a6b201dcd26d63",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "f96cd31534c142ef8f795e0975542133",
                "b": "97f25782cf6440919d99f7e3098ad02b",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "f96cd31534c142ef8f795e0975542133",
                "b": "334c8e38d1834493bb709efac7dba37c",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "befdfbe0104b415aac56c9e28ccb7517",
                "b": "f96cd31534c142ef8f795e0975542133",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            },
            {
                "a": "a26b44adb8e5465fb3035e60b1744413",
                "b": "016d87c4bcb74c158147c45e44b75c0f",
                "kind": "double",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "a26b44adb8e5465fb3035e60b1744413",
                "b": "d16b9de3e5cb4dc4b6183d950d8a775b",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "4d1f5101fc1b465c9e73aecba6b2bad0",
                "b": "a26b44adb8e5465fb3035e60b1744413",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            }
        ],
        "centers": [],
        "chains": {},
        "charge": 0,
        "id": "9b2e1356ae90494db9913936911536cf",
        "metadata": {
            "accept_2d": true,
            "molforma_energy": 44.21507656737646,
            "molforma_force_field": "MMFF94"
        },
        "multiplicity": 1,
        "nwchem": {
            "basis": "6-31g*",
            "basis_functions": "auto",
            "basis_overrides": {},
            "bsse": false,
            "cc_maxiter": 50,
            "constraints": [],
            "dielectric": 78.4,
            "dispersion": "none",
            "extra_input": "",
            "extra_tasks": "",
            "followup": false,
            "followup_basis": "def2-tzvp",
            "followup_dispersion": "none",
            "followup_functional": "b3lyp",
            "followup_method": "dft",
            "freeze_core": false,
            "functional": "b3lyp",
            "geometry_units": "angstrom",
            "grid": "fine",
            "include_point_charges": false,
            "irc_points": 30,
            "irc_stride": 0.1,
            "memory_mb": 1024,
            "method": "dft",
            "numerical_frequencies": false,
            "opt_convergence": "default",
            "opt_maxiter": 100,
            "prop_esp": false,
            "prop_mulliken": false,
            "prop_nmr": false,
            "prop_polarizability": false,
            "reference": "auto",
            "relativistic": "none",
            "ri_j": false,
            "scan_atoms": [],
            "scan_end": 2,
            "scan_relaxed": true,
            "scan_start": 1,
            "scan_steps": 6,
            "scf_convergence": "tight",
            "scf_maxiter": 100,
            "solvent": "none",
            "solvent_name": "dielectric",
            "start": "molforma",
            "task": "optimize_frequencies",
            "tddft": false,
            "tddft_roots": 10,
            "tddft_tda": false,
            "tddft_triplets": false,
            "title": "p-nitroaniline",
            "xc_custom": ""
        },
        "parts": [
            {
                "atoms": [
                    "befdfbe0104b415aac56c9e28ccb7517",
                    "dccf449befa543a1a50fb9cf09ccff28",
                    "fb16d835b3624006bc848e9eea0af973",
                    "4d1f5101fc1b465c9e73aecba6b2bad0",
                    "b4123d38e9404efda7188ffe823624c8",
                    "1f6038e52a0643bb9fc24ae5e84794da",
                    "0671f6b357014be09004710ed9c09aec",
                    "a28deec2a4db463396e8cb036cb5c639",
                    "2236675a52b04d00a5ddd4608a2189c8",
                    "e3260af9a8b840dab4a6b201dcd26d63"
                ],
                "connections": [],
                "id": "7047f0e2c5794a6b9d5c5eefb89ca35e",
                "metadata": {
                    "category": "skeleton",
                    "name_en": "Benzene",
                    "name_ja": "ベンゼン"
                },
                "template": "skeleton:benzene"
            },
            {
                "atoms": [
                    "f96cd31534c142ef8f795e0975542133",
                    "97f25782cf6440919d99f7e3098ad02b",
                    "334c8e38d1834493bb709efac7dba37c"
                ],
                "connections": [
                    "f96cd31534c142ef8f795e0975542133"
                ],
                "id": "a6cb6fecef474af1bb73a3728cd73566",
                "metadata": {
                    "category": "substituent",
                    "name_en": "Amino",
                    "name_ja": "アミノ"
                },
                "template": "substituent:amino"
            },
            {
                "atoms": [
                    "a26b44adb8e5465fb3035e60b1744413",
                    "016d87c4bcb74c158147c45e44b75c0f",
                    "d16b9de3e5cb4dc4b6183d950d8a775b"
                ],
                "connections": [
                    "a26b44adb8e5465fb3035e60b1744413"
                ],
                "id": "7ab513d4b9ae4b41ae40572dbfa216cc",
                "metadata": {
                    "category": "substituent",
                    "name_en": "Nitro",
                    "name_ja": "ニトロ"
                },
                "template": "substituent:nitro"
            }
        ],
        "point_charges": [],
        "residues": [],
        "units": "angstrom"
    },
    "format": "molforma-project",
    "version": 1
}