# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 21:55:35 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  22  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  -0.691  -1.6073   0.9825  -0.2286
 61M  C01   C  CR16  0  -0.298   1.2428   1.4700  -0.1094
 61M  C02   C  CR6   0  -0.101   0.8043   0.1343  -0.0468
 61M  C03   C  CR6   0   0.364   1.7758  -0.8979   0.0872
 61M  C04   C  CR16  0  -0.338   3.1360  -0.5218   0.1617
 61M  C05   C  CR16  0  -0.239   3.5195   0.7945   0.0988
 61M  C06   C  CR16  0  -0.279   2.5712   1.8140  -0.0410
 61M  N07   N  NH2   0  -0.859   1.4658  -2.2057   0.1351
 61M  C08   C  C     0   0.403  -0.6225  -0.1723  -0.1132
 61M  O09   O  O     0  -0.433  -1.0656  -1.3114  -0.0863
 61M  C11   C  C     0   0.533  -3.0169   0.4546  -0.2129
 61M  O12   O  OH1   0  -0.584  -3.4477   0.2372   1.0216
 61M  O13   O  O     0  -0.436  -3.6796   0.2508  -1.1976
 61M  H101  H  HCH2  0   0.308  -1.4550   1.6957   0.5841
 61M  H102  H  HCH2  0   0.312  -1.4389   1.5171  -1.1653
 61M  H041  H  HCR6  0   0.265   3.8834  -1.2990   0.2658
 61M  H051  H  HCR6  0   0.264   4.5726   1.0390   0.1585
 61M  H061  H  HCR6  0   0.255   2.8744   2.8503  -0.0919
 61M  H071  H  HNH2  0   0.408   0.5064  -2.5014   0.1677
 61M  H072  H  HNH2  0   0.397   2.1832  -2.8797   0.3359
 61M  H1    H  HOH1  0   0.484  -4.3452  -0.1283   1.0017
 61M  H011  H  HCR6  0   0.268   0.5161   2.2634  -0.2137

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    1.345  0.020  1.345
 61M  C04  C03   aromatic  1.413  0.020  1.413
 61M  C04  C05   aromatic  1.372  0.020  1.372
 61M  C03  C02   aromatic  1.424  0.020  1.424
 61M  C05  C06   aromatic  1.399  0.020  1.399
 61M  O09  C08   double    1.223  0.020  1.223
 61M  C02  C08   single    1.461  0.020  1.461
 61M  C02  C01   aromatic  1.407  0.020  1.407
 61M  C06  C01   aromatic  1.374  0.020  1.374
 61M  C08  C10   single    1.522  0.020  1.522
 61M  C10  C11   single    1.505  0.020  1.505
 61M  O13  C11   double    1.204  0.020  1.204
 61M  C11  O12   single    1.325  0.020  1.325
 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    0.860  0.020  1.020
 61M  N07  H072  single    0.860  0.020  1.020
 61M  O12  H1    single    0.850  0.020  0.980

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  107.29  3.000
 61M  H102  C10  C11   108.97  3.000
 61M  H101  C10  C11   110.60  3.000
 61M  H102  C10  C08   109.69  3.000
 61M  H101  C10  C08   110.42  3.000
 61M  C11   C10  C08   109.82  3.000
 61M  H011  C01  C06   118.10  3.000
 61M  H011  C01  C02   119.44  3.000
 61M  C06   C01  C02   122.46  3.000
 61M  C08   C02  C03   121.23  3.000
 61M  C08   C02  C01   120.10  3.000
 61M  C03   C02  C01   118.67  3.000
 61M  N07   C03  C04   118.61  3.000
 61M  C04   C03  C02   117.95  3.000
 61M  N07   C03  C02   123.44  3.000
 61M  H041  C04  C05   119.98  3.000
 61M  H041  C04  C03   118.57  3.000
 61M  C05   C04  C03   121.45  3.000
 61M  H051  C05  C06   120.00  3.000
 61M  H051  C05  C04   119.07  3.000
 61M  C06   C05  C04   120.93  3.000
 61M  H061  C06  C05   120.86  3.000
 61M  H061  C06  C01   120.60  3.000
 61M  C05   C06  C01   118.54  3.000
 61M  H072  N07  H071  118.56  3.000
 61M  H072  N07  C03   119.66  3.000
 61M  H071  N07  C03   120.51  3.000
 61M  O09   C08  C02   123.27  3.000
 61M  C02   C08  C10   118.43  3.000
 61M  O09   C08  C10   118.30  3.000
 61M  O13   C11  O12   123.71  3.000
 61M  O12   C11  C10   111.81  3.000
 61M  O13   C11  C10   124.48  3.000
 61M  H1    O12  C11   110.10  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  CONST_17  H1    O12  C11  C10   180.00   0.0  0
 61M  Var_01    C03   C02  C08  C10   178.80  30.0  2
 61M  Var_02    C11   C10  C08  C02  -177.18  30.0  3
 61M  Var_03    O13   C11  C10  C08   -97.24  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
 61M  plan-4  H1    0.020

