# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:59:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 6-amino-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2OC(=O)C=Cc2c1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4JQ  4JQ  '6-amino-2H-chromen-2-one '  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4JQ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 4JQ  C1  C  CR16  0  -0.295   2.1596   1.2116  -0.0427
 4JQ  C2  C  CR16  0  -0.291   0.8313   1.5836  -0.0178
 4JQ  C3  C  CR66  0   0.350  -0.1508   0.6051  -0.0184
 4JQ  C4  C  CR6   0   0.545  -2.4889   0.1312   0.0095
 4JQ  C5  C  CR16  0  -0.447  -2.1556  -1.2810  -0.0167
 4JQ  C6  C  CR16  0  -0.099  -0.8778  -1.6940  -0.0404
 4JQ  C7  C  CR66  0   0.027   0.1979  -0.7423  -0.0420
 4JQ  C8  C  CR16  0  -0.370   1.5459  -1.1050  -0.0645
 4JQ  O1  O  O     0  -0.434  -3.6045   0.5897   0.0334
 4JQ  O   O  O     0  -0.460  -1.4507   0.9984   0.0070
 4JQ  C   C  CR6   0   0.344   2.5443  -0.1395  -0.0651
 4JQ  N   N  NH2   0  -0.839   3.8793  -0.4826  -0.1401
 4JQ  H1  H  HCR6  0   0.246   2.9172   1.9848  -0.0460
 4JQ  H2  H  HCR6  0   0.261   0.5600   2.6305   0.0037
 4JQ  H3  H  HCR6  0   0.269  -2.9793  -1.9791  -0.0174
 4JQ  H4  H  HCR6  0   0.257  -0.6506  -2.7522  -0.0604
 4JQ  H5  H  HCR6  0   0.231   1.8036  -2.1573  -0.0841
 4JQ  H6  H  HNH2  0   0.353   4.5277   0.1975   0.2177
 4JQ  H7  H  HNH2  0   0.353   4.1116  -1.4153   0.1546

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 4JQ  C2  C1  aromatic  1.380  0.020  1.380
 4JQ  C2  C3  aromatic  1.386  0.020  1.386
 4JQ  O   C3  single    1.358  0.020  1.358
 4JQ  O   C4  single    1.353  0.020  1.353
 4JQ  O1  C4  double    1.206  0.020  1.206
 4JQ  C1  C   aromatic  1.405  0.020  1.405
 4JQ  C3  C7  aromatic  1.392  0.020  1.392
 4JQ  C4  C5  single    1.451  0.020  1.451
 4JQ  C   N   single    1.380  0.020  1.380
 4JQ  C   C8  aromatic  1.389  0.020  1.389
 4JQ  C7  C8  aromatic  1.396  0.020  1.396
 4JQ  C7  C6  single    1.436  0.020  1.436
 4JQ  C5  C6  double    1.343  0.020  1.343
 4JQ  C1  H1  single    0.930  0.020  1.080
 4JQ  C2  H2  single    0.930  0.020  1.080
 4JQ  C5  H3  single    0.930  0.020  1.080
 4JQ  C6  H4  single    0.930  0.020  1.080
 4JQ  C8  H5  single    0.930  0.020  1.080
 4JQ  N   H6  single    0.890  0.020  1.040
 4JQ  N   H7  single    0.890  0.020  1.040

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
 4JQ  H1  C1  C   119.68  3.000
 4JQ  H1  C1  C2  118.77  3.000
 4JQ  C   C1  C2  121.55  3.000
 4JQ  H2  C2  C3  120.35  3.000
 4JQ  H2  C2  C1  120.19  3.000
 4JQ  C3  C2  C1  119.46  3.000
 4JQ  O   C3  C7  121.35  3.000
 4JQ  C7  C3  C2  120.38  3.000
 4JQ  O   C3  C2  118.27  3.000
 4JQ  O   C4  O1  117.78  3.000
 4JQ  O1  C4  C5  125.63  3.000
 4JQ  O   C4  C5  116.58  3.000
 4JQ  H3  C5  C6  121.80  3.000
 4JQ  H3  C5  C4  116.99  3.000
 4JQ  C6  C5  C4  121.20  3.000
 4JQ  H4  C6  C7  119.37  3.000
 4JQ  H4  C6  C5  120.05  3.000
 4JQ  C7  C6  C5  120.59  3.000
 4JQ  C8  C7  C6  123.44  3.000
 4JQ  C6  C7  C3  116.98  3.000
 4JQ  C8  C7  C3  119.57  3.000
 4JQ  H5  C8  C   120.27  3.000
 4JQ  H5  C8  C7  118.83  3.000
 4JQ  C   C8  C7  120.90  3.000
 4JQ  C4  O   C3  123.29  3.000
 4JQ  N   C   C8  121.50  3.000
 4JQ  C8  C   C1  118.14  3.000
 4JQ  N   C   C1  120.31  3.000
 4JQ  H7  N   H6  111.97  3.000
 4JQ  H7  N   C   115.98  3.000
 4JQ  H6  N   C   115.86  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 4JQ  CONST_01  C7  C3  C2  C1    0.00   0.0  0
 4JQ  CONST_02  C7  C8  C   C1    0.00   0.0  0
 4JQ  CONST_03  C8  C   C1  C2    0.00   0.0  0
 4JQ  CONST_04  C8  C7  C3  C2    0.00   0.0  0
 4JQ  CONST_05  C   C1  C2  C3    0.00   0.0  0
 4JQ  CONST_06  C   C8  C7  C3    0.00   0.0  0
 4JQ  CONST_07  N   C   C1  C2  180.00   0.0  0
 4JQ  CONST_08  N   C   C8  C7  180.00   0.0  0
 4JQ  CONST_09  H5  C8  C   C1  180.00   0.0  0
 4JQ  CONST_10  H1  C1  C2  C3  180.00   0.0  0
 4JQ  CONST_11  H2  C2  C3  C7  180.00   0.0  0
 4JQ  Var_01    C5  C4  O   C3   -0.00  30.0  1
 4JQ  Var_02    C5  C6  C7  C3   -0.01  30.0  1
 4JQ  Var_03    C7  C3  O   C4   -0.09  30.0  1
 4JQ  Var_04    C7  C6  C5  C4   -0.08  30.0  1
 4JQ  Var_05    O   C4  C5  C6    0.09  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4JQ  plan-1  C1  0.020
 4JQ  plan-1  C2  0.020
 4JQ  plan-1  C3  0.020
 4JQ  plan-1  C6  0.020
 4JQ  plan-1  C7  0.020
 4JQ  plan-1  C8  0.020
 4JQ  plan-1  O   0.020
 4JQ  plan-1  C   0.020
 4JQ  plan-1  N   0.020
 4JQ  plan-1  H1  0.020
 4JQ  plan-1  H2  0.020
 4JQ  plan-1  H5  0.020
 4JQ  plan-2  C   0.020
 4JQ  plan-2  N   0.020
 4JQ  plan-2  H6  0.020
 4JQ  plan-2  H7  0.020
 4JQ  plan-3  C4  0.020
 4JQ  plan-3  C5  0.020
 4JQ  plan-3  O1  0.020
 4JQ  plan-3  O   0.020

