# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:22:40 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(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
 452  452  '2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid'  ligand  39  25  .  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_452
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
 452  C1    C   CH3   0  -0.804   4.4042  -3.6198  -0.0999
 452  C2    C   C     0   0.407   3.1838  -2.7372  -0.0646
 452  O1    O   O     0  -0.431   2.0719  -3.2427  -0.1322
 452  C3    C   CR6   0  -0.106   3.3632  -1.2812   0.0528
 452  C4    C   CR16  0  -0.472   4.6593  -0.7583   0.1289
 452  C5    C   CR6   0   0.608   4.8851   0.5859   0.2450
 452  C6    C   CR6   0  -0.218   3.8101   1.4636   0.2918
 452  C7    C   CR16  0  -0.324   2.5190   0.9935   0.2184
 452  C8    C   CR6   0   0.405   2.2538  -0.3861   0.0945
 452  N1    N   NH1   0  -0.712   0.9823  -0.8231   0.0177
 452  C9    C   CH2   0  -0.415  -0.1612   0.0307   0.0759
 452  C10   C   C     0   0.545  -1.4293  -0.8010  -0.0336
 452  O2    O   O     0  -0.446  -1.4009  -2.0138  -0.0899
 452  N2    N   NH1   0  -0.776  -2.5443  -0.0302  -0.0517
 452  C11   C   CR6   0   0.390  -3.8813  -0.4040  -0.1136
 452  C12   C   CR16  0  -0.317  -4.2836  -1.7412  -0.1813
 452  C13   C   CR16  0  -0.233  -5.6258  -2.0702  -0.2410
 452  C14   C   CR16  0  -0.254  -6.6060  -1.0878  -0.2356
 452  C15   C   CR16  0  -0.264  -6.2226   0.2363  -0.1689
 452  C16   C   CR6   0  -0.184  -4.8755   0.6046  -0.1073
 452  C17   C   C     0   0.589  -4.5222   2.0398  -0.0371
 452  O3    O   OH1   0  -0.583  -5.5701   2.8429  -0.0337
 452  O4    O   O     0  -0.468  -3.3854   2.4720   0.0137
 452  CL1   CL  CL    0  -0.075   4.1104   3.1492   0.4443
 452  F1    F   F     0  -0.303   6.1345   1.0645   0.3129
 452  H11   H   HCH3  0   0.270   5.0085  -3.5018   0.8006
 452  H12A  H   HCH3  0   0.274   4.0990  -4.6605  -0.1784
 452  H13A  H   HCH3  0   0.271   5.0440  -3.3806  -0.9505
 452  H4    H   HCR6  0   0.297   5.5169  -1.4163   0.0983
 452  H7    H   HCR6  0   0.307   1.7093   1.7074   0.2565
 452  HN1   H   HNH1  0   0.414   0.8402  -1.8228  -0.0440
 452  H91   H   HCH2  0   0.284  -0.2037   0.5967   1.0157
 452  H92   H   HCH2  0   0.281  -0.1590   0.7721  -0.7327
 452  HN2   H   HNH1  0   0.440  -2.4114   0.9782  -0.0086
 452  H12   H   HCR6  0   0.295  -3.5495  -2.5279  -0.1879
 452  H13   H   HCR6  0   0.272  -5.9035  -3.1149  -0.2932
 452  H14   H   HCR6  0   0.266  -7.6539  -1.3489  -0.2834
 452  H15   H   HCR6  0   0.277  -6.9866   0.9998  -0.1650
 452  HO3   H   HOH1  0   0.494  -5.2767   3.7655   0.0109

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
 452  C1   C2    single    1.506  0.020  1.506
 452  C1   H11   single    0.970  0.020  1.090
 452  C1   H12A  single    0.970  0.020  1.090
 452  C1   H13A  single    0.970  0.020  1.090
 452  C2   C3    single    1.472  0.020  1.472
 452  C2   O1    double    1.223  0.020  1.223
 452  C3   C4    aromatic  1.400  0.020  1.400
 452  C3   C8    aromatic  1.426  0.020  1.426
 452  C4   C5    aromatic  1.368  0.020  1.368
 452  C4   H4    single    0.930  0.020  1.080
 452  C5   F1    single    1.340  0.020  1.340
 452  C5   C6    aromatic  1.389  0.020  1.389
 452  C6   CL1   single    1.719  0.020  1.719
 452  C6   C7    aromatic  1.376  0.020  1.376
 452  C7   C8    aromatic  1.410  0.020  1.410
 452  C7   H7    single    0.930  0.020  1.080
 452  C8   N1    single    1.347  0.020  1.347
 452  N1   C9    single    1.428  0.020  1.428
 452  N1   HN1   single    0.860  0.020  1.020
 452  C9   C10   single    1.520  0.020  1.520
 452  C9   H91   single    0.970  0.020  1.090
 452  C9   H92   single    0.970  0.020  1.090
 452  C10  O2    double    1.214  0.020  1.214
 452  C10  N2    single    1.356  0.020  1.356
 452  N2   C11   single    1.390  0.020  1.390
 452  N2   HN2   single    0.860  0.020  1.020
 452  C11  C12   aromatic  1.398  0.020  1.398
 452  C11  C16   aromatic  1.416  0.020  1.416
 452  C12  C13   aromatic  1.383  0.020  1.383
 452  C12  H12   single    0.930  0.020  1.080
 452  C13  C14   aromatic  1.388  0.020  1.388
 452  C13  H13   single    0.930  0.020  1.080
 452  C14  C15   aromatic  1.380  0.020  1.380
 452  C14  H14   single    0.930  0.020  1.080
 452  C15  C16   aromatic  1.398  0.020  1.398
 452  C15  H15   single    0.930  0.020  1.080
 452  C16  C17   single    1.480  0.020  1.480
 452  C17  O4    double    1.217  0.020  1.217
 452  C17  O3    single    1.320  0.020  1.320
 452  O3   HO3   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
 452  H13A  C1   H12A  108.55  3.000
 452  H13A  C1   H11   107.15  3.000
 452  H12A  C1   H11   108.58  3.000
 452  H13A  C1   C2    111.40  3.000
 452  H12A  C1   C2    109.58  3.000
 452  H11   C1   C2    111.47  3.000
 452  C3    C2   O1    121.60  3.000
 452  O1    C2   C1    119.54  3.000
 452  C3    C2   C1    118.87  3.000
 452  C8    C3   C4    118.97  3.000
 452  C8    C3   C2    121.90  3.000
 452  C4    C3   C2    119.13  3.000
 452  H4    C4   C5    117.99  3.000
 452  H4    C4   C3    120.37  3.000
 452  C5    C4   C3    121.64  3.000
 452  F1    C5   C6    119.64  3.000
 452  C6    C5   C4    119.74  3.000
 452  F1    C5   C4    120.62  3.000
 452  CL1   C6   C7    120.25  3.000
 452  C7    C6   C5    120.58  3.000
 452  CL1   C6   C5    119.18  3.000
 452  H7    C7   C8    120.57  3.000
 452  H7    C7   C6    118.40  3.000
 452  C8    C7   C6    121.02  3.000
 452  N1    C8   C7    120.00  3.000
 452  N1    C8   C3    121.95  3.000
 452  C7    C8   C3    118.05  3.000
 452  HN1   N1   C9    118.73  3.000
 452  HN1   N1   C8    117.18  3.000
 452  C9    N1   C8    124.03  3.000
 452  H92   C9   H91   106.42  3.000
 452  H92   C9   C10   108.56  3.000
 452  H91   C9   C10   108.14  3.000
 452  H92   C9   N1    111.86  3.000
 452  H91   C9   N1    111.96  3.000
 452  C10   C9   N1    109.74  3.000
 452  N2    C10  O2    125.91  3.000
 452  N2    C10  C9    112.08  3.000
 452  O2    C10  C9    122.01  3.000
 452  HN2   N2   C11   113.20  3.000
 452  HN2   N2   C10   117.09  3.000
 452  C11   N2   C10   129.72  3.000
 452  C16   C11  C12   118.64  3.000
 452  C16   C11  N2    118.92  3.000
 452  C12   C11  N2    122.43  3.000
 452  H12   C12  C13   119.20  3.000
 452  H12   C12  C11   120.22  3.000
 452  C13   C12  C11   120.59  3.000
 452  H13   C13  C14   120.15  3.000
 452  H13   C13  C12   118.73  3.000
 452  C14   C13  C12   121.12  3.000
 452  H14   C14  C15   120.21  3.000
 452  H14   C14  C13   120.90  3.000
 452  C15   C14  C13   118.89  3.000
 452  H15   C15  C16   119.68  3.000
 452  H15   C15  C14   118.81  3.000
 452  C16   C15  C14   121.51  3.000
 452  C17   C16  C15   119.19  3.000
 452  C17   C16  C11   121.56  3.000
 452  C15   C16  C11   119.25  3.000
 452  O4    C17  O3    121.68  3.000
 452  O3    C17  C16   113.61  3.000
 452  O4    C17  C16   124.71  3.000
 452  HO3   O3   C17   109.81  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
 452  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 452  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 452  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 452  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 452  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 452  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 452  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 452  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 452  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 452  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 452  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 452  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 452  CONST_13  C5   C4   C3   C2    180.00   0.0  0
 452  CONST_14  C7   C8   C3   C2    180.00   0.0  0
 452  CONST_15  F1   C5   C4   C3    180.00   0.0  0
 452  CONST_16  N1   C8   C3   C4    180.00   0.0  0
 452  CONST_17  CL1  C6   C5   C4    180.00   0.0  0
 452  CONST_18  N1   C8   C7   C6    180.00   0.0  0
 452  CONST_19  F1   C5   C6   C7    180.00   0.0  0
 452  CONST_20  CL1  C6   C7   C8    180.00   0.0  0
 452  CONST_21  C13  C12  C11  N2    180.00   0.0  0
 452  CONST_22  C15  C16  C11  N2    180.00   0.0  0
 452  CONST_23  C17  C16  C11  C12   180.00   0.0  0
 452  CONST_24  C17  C16  C15  C14   180.00   0.0  0
 452  CONST_25  H7   C7   C8   C3    180.00   0.0  0
 452  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 452  CONST_27  H13  C13  C12  C11   180.00   0.0  0
 452  CONST_28  H15  C15  C16  C11   180.00   0.0  0
 452  CONST_29  H14  C14  C13  C12   180.00   0.0  0
 452  CONST_30  H12  C12  C13  C14   180.00   0.0  0
 452  CONST_31  C9   N1   C8   C3    180.00   0.0  0
 452  CONST_32  C9   N1   C8   C7      0.00   0.0  0
 452  CONST_33  C12  C11  N2   C10     0.00   0.0  0
 452  CONST_34  C16  C11  N2   C10   180.00   0.0  0
 452  CONST_35  HN1  N1   C8   C3      0.00   0.0  0
 452  CONST_36  HN2  N2   C11  C12   180.00   0.0  0
 452  CONST_37  C11  N2   C10  C9    180.00   0.0  0
 452  CONST_38  C11  N2   C10  O2      0.00   0.0  0
 452  CONST_39  HO3  O3   C17  C16   180.00   0.0  0
 452  Var_01    C4   C3   C2   C1     -0.03  30.0  2
 452  Var_02    O4   C17  C16  C11     0.34  30.0  2
 452  Var_03    C10  C9   N1   C8   -179.70  30.0  3
 452  Var_04    H11  C1   C2   C3     59.22  30.0  3
 452  Var_05    O2   C10  C9   N1      3.42  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
 452  plan-1  C2   0.020
 452  plan-1  C3   0.020
 452  plan-1  C4   0.020
 452  plan-1  C5   0.020
 452  plan-1  C6   0.020
 452  plan-1  C7   0.020
 452  plan-1  C8   0.020
 452  plan-1  N1   0.020
 452  plan-1  CL1  0.020
 452  plan-1  F1   0.020
 452  plan-1  H4   0.020
 452  plan-1  H7   0.020
 452  plan-2  N2   0.020
 452  plan-2  C11  0.020
 452  plan-2  C12  0.020
 452  plan-2  C13  0.020
 452  plan-2  C14  0.020
 452  plan-2  C15  0.020
 452  plan-2  C16  0.020
 452  plan-2  C17  0.020
 452  plan-2  H12  0.020
 452  plan-2  H13  0.020
 452  plan-2  H14  0.020
 452  plan-2  H15  0.020
 452  plan-3  C9   0.020
 452  plan-3  C10  0.020
 452  plan-3  O2   0.020
 452  plan-3  N2   0.020
 452  plan-3  C11  0.020
 452  plan-3  HN2  0.020
 452  plan-4  C8   0.020
 452  plan-4  N1   0.020
 452  plan-4  C9   0.020
 452  plan-4  HN1  0.020
 452  plan-5  C1   0.020
 452  plan-5  C2   0.020
 452  plan-5  O1   0.020
 452  plan-5  C3   0.020
 452  plan-6  C16  0.020
 452  plan-6  C17  0.020
 452  plan-6  O3   0.020
 452  plan-6  O4   0.020
 452  plan-6  HO3  0.020

