# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:45:24 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(2-aminophenyl)-3-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1C(=O)CC(O)=O
#
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
 61M  61M  '3-(2-aminophenyl)-3-oxopropanoic acid'  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61M
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
 61M  C10   C  CH2    0  -0.748  -1.7118   0.5592   0.6939
 61M  C01   C  CR16   0  -0.294   0.9746   1.3075  -0.1062
 61M  C02   C  CR6    0  -0.110   0.7361  -0.0358   0.2275
 61M  C03   C  CR6    0   0.341   1.8250  -0.9486   0.1747
 61M  C04   C  CR16   0  -0.337   3.0919  -0.4566  -0.2062
 61M  C05   C  CR16   0  -0.246   3.2815   0.8674  -0.5220
 61M  C06   C  CR16   0  -0.283   2.2174   1.7711  -0.4752
 61M  N07   N  NH2    0  -0.861   1.7105  -2.2556   0.4986
 61M  C08   C  C      0   0.425  -0.6204  -0.4717   0.6030
 61M  O09   O  O      0  -0.450  -0.8766  -1.6467   0.8395
 61M  C11   C  C      0   0.427  -2.2329   0.9560  -0.7136
 61M  O12   O  OC    -1  -0.605  -2.8425   2.0358  -0.7927
 61M  O13   O  O      0  -0.593  -2.0125   0.1381  -1.6251
 61M  H101  H  HCH2   0   0.272  -2.5451   0.1167   1.2471
 61M  H102  H  HCH2   0   0.251  -1.3982   1.4409   1.2552
 61M  H041  H  HCR6   0   0.259   3.9259  -1.1475  -0.2451
 61M  H051  H  HCR6   0   0.258   4.2687   1.2064  -0.8097
 61M  H061  H  HCR6   0   0.250   2.3648   2.8126  -0.7252
 61M  H071  H  HNH2   0   0.401   0.7928  -2.6463   0.6232
 61M  H072  H  HNH2   0   0.389   2.4678  -2.8790   0.2809
 61M  H011  H  HCR6   0   0.255   0.1570   2.0145  -0.0778

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
 61M  N07  C03   single    1.351  0.020  1.351
 61M  C04  C03   aromatic  1.411  0.020  1.411
 61M  C04  C05   aromatic  1.374  0.020  1.374
 61M  C03  C02   aromatic  1.422  0.020  1.422
 61M  C05  C06   aromatic  1.397  0.020  1.397
 61M  O09  C08   double    1.226  0.020  1.226
 61M  C02  C08   single    1.473  0.020  1.473
 61M  C02  C01   aromatic  1.405  0.020  1.405
 61M  C06  C01   aromatic  1.377  0.020  1.377
 61M  C08  C10   single    1.504  0.020  1.504
 61M  C10  C11   single    1.552  0.020  1.552
 61M  O13  C11   deloc     1.244  0.020  1.244
 61M  C11  O12   deloc     1.243  0.020  1.243
 61M  C10  H101  single    0.970  0.020  1.090
 61M  C10  H102  single    0.970  0.020  1.090
 61M  C01  H011  single    0.930  0.020  1.080
 61M  C04  H041  single    0.930  0.020  1.080
 61M  C05  H051  single    0.930  0.020  1.080
 61M  C06  H061  single    0.930  0.020  1.080
 61M  N07  H071  single    0.890  0.020  1.040
 61M  N07  H072  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
 61M  H102  C10  H101  106.59  3.000
 61M  H102  C10  C11   110.87  3.000
 61M  H101  C10  C11   107.83  3.000
 61M  H102  C10  C08   112.11  3.000
 61M  H101  C10  C08   107.83  3.000
 61M  C11   C10  C08   111.35  3.000
 61M  H011  C01  C06   118.00  3.000
 61M  H011  C01  C02   119.39  3.000
 61M  C06   C01  C02   122.62  3.000
 61M  C08   C02  C03   121.64  3.000
 61M  C08   C02  C01   119.99  3.000
 61M  C03   C02  C01   118.37  3.000
 61M  N07   C03  C04   118.54  3.000
 61M  C04   C03  C02   118.27  3.000
 61M  N07   C03  C02   123.17  3.000
 61M  H041  C04  C05   119.98  3.000
 61M  H041  C04  C03   118.57  3.000
 61M  C05   C04  C03   121.44  3.000
 61M  H051  C05  C06   120.06  3.000
 61M  H051  C05  C04   119.25  3.000
 61M  C06   C05  C04   120.70  3.000
 61M  H061  C06  C05   120.77  3.000
 61M  H061  C06  C01   120.63  3.000
 61M  C05   C06  C01   118.60  3.000
 61M  H072  N07  H071  118.28  3.000
 61M  H072  N07  C03   118.97  3.000
 61M  H071  N07  C03   118.88  3.000
 61M  O09   C08  C02   121.68  3.000
 61M  C02   C08  C10   118.73  3.000
 61M  O09   C08  C10   119.59  3.000
 61M  O13   C11  O12   127.70  3.000
 61M  O12   C11  C10   116.39  3.000
 61M  O13   C11  C10   115.89  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
 61M  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 61M  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 61M  CONST_03  C05   C04  C03  C02    0.00   0.0  0
 61M  CONST_04  C05   C06  C01  C02    0.00   0.0  0
 61M  CONST_05  C06   C05  C04  C03    0.00   0.0  0
 61M  CONST_06  C06   C01  C02  C03    0.00   0.0  0
 61M  CONST_07  N07   C03  C02  C01  180.00   0.0  0
 61M  CONST_08  C08   C02  C03  C04  180.00   0.0  0
 61M  CONST_09  N07   C03  C04  C05  180.00   0.0  0
 61M  CONST_10  C08   C02  C01  C06  180.00   0.0  0
 61M  CONST_11  H051  C05  C06  C01  180.00   0.0  0
 61M  CONST_12  H041  C04  C03  C02  180.00   0.0  0
 61M  CONST_13  H061  C06  C01  C02  180.00   0.0  0
 61M  CONST_14  H011  C01  C02  C03  180.00   0.0  0
 61M  CONST_15  H071  N07  C03  C02    0.00   0.0  0
 61M  CONST_16  H072  N07  C03  C02  180.00   0.0  0
 61M  Var_01    C03   C02  C08  C10  177.46  30.0  2
 61M  Var_02    C11   C10  C08  C02   77.80  30.0  3
 61M  Var_03    O13   C11  C10  C08   21.00  30.0  3

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
 61M  plan-1  C01   0.020
 61M  plan-1  C02   0.020
 61M  plan-1  C03   0.020
 61M  plan-1  C04   0.020
 61M  plan-1  C05   0.020
 61M  plan-1  C06   0.020
 61M  plan-1  N07   0.020
 61M  plan-1  C08   0.020
 61M  plan-1  H041  0.020
 61M  plan-1  H051  0.020
 61M  plan-1  H061  0.020
 61M  plan-1  H011  0.020
 61M  plan-2  C03   0.020
 61M  plan-2  N07   0.020
 61M  plan-2  H071  0.020
 61M  plan-2  H072  0.020
 61M  plan-3  C10   0.020
 61M  plan-3  C02   0.020
 61M  plan-3  C08   0.020
 61M  plan-3  O09   0.020
 61M  plan-4  C10   0.020
 61M  plan-4  C11   0.020
 61M  plan-4  O12   0.020
 61M  plan-4  O13   0.020

