#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
NH2   NH2       "AMINO GROUP" NON-POLYMER 4 1 . 
#
data_comp_NH2
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
NH2 N   N   N N33 0 10.074 8.950 -7.668 10.074 8.950 -7.668
NH2 HN1 HN1 H H   0 10.905 8.798 -7.974 10.905 8.798 -7.974
NH2 HN2 HN2 H H   0 9.761  9.680 -8.087 9.761  9.680 -8.087
NH2 H   H   H H   0 9.563  8.255 -7.916 9.563  8.255 -7.916

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
NH2 N   N(H)3
NH2 HN1 H(NHH)
NH2 HN2 H(NHH)
NH2 H   H(NHH)

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
NH2 N HN1 SINGLE n 1.018 0.0520 0.898 0.0200
NH2 N HN2 SINGLE n 1.018 0.0520 0.898 0.0200
NH2 N H   SINGLE n 1.018 0.0520 0.898 0.0200

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
NH2 HN1 N HN2 107.512 3.00
NH2 HN1 N H   107.512 3.00
NH2 HN2 N H   107.512 3.00

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
NH2  SMILES            ACDLabs               10.04  N
NH2  InChI             InChI                 1.02b  InChI=1/H3N/h1H3
NH2  InChIKey          InChI                 1.02b  QGZKDVFQNNGYKY-UHFFFAOYAF
NH2  SMILES_CANONICAL  CACTVS                3.341  "[NH2]"
NH2  SMILES            CACTVS                3.341  "[NH2]"
NH2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "[NH2]"
NH2  SMILES            "OpenEye OEToolkits"  1.5.0  "[NH2]"

loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
NH2     acedrg               290         "dictionary generator"                  
NH2     acedrg_database      12          "data source"                           
NH2     rdkit                2019.09.1   "Chemoinformatics tool"
NH2 servalcat 0.4.57 'optimization tool'
