# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 01:07:01 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(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
 4G7  4G7  '3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid'  ligand  37  25  .  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_4G7
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
 4G7  C3   C  CH2    0  -0.369   1.3352   1.6795   1.1369
 4G7  C4   C  CR6    0   0.170   2.7495   1.1492   1.0897
 4G7  C5   C  CR16   0  -0.306   3.1066   0.1303   0.2146
 4G7  C6   C  CR6    0  -0.128   4.4066  -0.3603   0.1554
 4G7  C11  C  CR16   0  -0.255   5.0303   1.2175   1.8686
 4G7  C12  C  CR16   0  -0.290   3.7250   1.6888   1.9224
 4G7  C19  C  C      0   0.528  -0.4023   0.5786  -0.2268
 4G7  O20  O  O      0  -0.296  -0.4237   1.4282  -1.1025
 4G7  C21  C  CR6    0  -0.129  -1.2008  -0.6847  -0.3266
 4G7  C24  C  CR16   0  -0.406  -1.2645  -3.0828  -0.6653
 4G7  C30  C  CR6    0   0.409  -2.6031  -0.6395  -0.2998
 4G7  C32  C  CH2    0  -0.252  -4.5646   0.6638  -0.0126
 4G7  C33  C  C      0   0.341  -4.9869   2.1225   0.2319
 4G7  N1   N  NH1    0  -0.669   0.3497   0.6569   0.8849
 4G7  C10  C  CR16   0  -0.169   5.3704   0.1978   0.9909
 4G7  C22  C  CR16   0  -0.257  -0.5559  -1.8993  -0.5000
 4G7  C26  C  CR6    0   0.436  -2.6396  -3.0046  -0.6352
 4G7  F27  F  F      0  -0.314  -3.3571  -4.1273  -0.7886
 4G7  C28  C  CR16   0  -0.484  -3.3291  -1.8195  -0.4515
 4G7  O31  O  O2     0  -0.426  -3.1534   0.5588  -0.1020
 4G7  O34  O  OC    -1  -0.803  -6.2206   2.2657   0.3367
 4G7  O35  O  O      0  -0.478  -4.1052   2.9893   0.2938
 4G7  H1   H  HCH2   0   0.256   1.1439   2.1334   2.1115
 4G7  H2   H  HCH2   0   0.203   1.2009   2.4671   0.3948
 4G7  H3   H  HCR6   0   0.253   2.3667  -0.3095  -0.4412
 4G7  H5   H  HCR6   0   0.244   5.7799   1.6409   2.5253
 4G7  H6   H  HCR6   0   0.233   3.4651   2.4752   2.6219
 4G7  H7   H  HCR6   0   0.274  -0.7587  -4.0267  -0.8134
 4G7  H8   H  HCH2   0   0.188  -4.9428   0.0386   0.8049
 4G7  H9   H  HCH2   0   0.178  -5.0350   0.3078  -0.9370
 4G7  H10  H  HNH1   0   0.392   0.2817  -0.0922   1.5557
 4G7  H11  H  HCR6   0   0.254   6.3852  -0.1754   0.9595
 4G7  H12  H  HCR6   0   0.277   0.5271  -1.9355  -0.5244
 4G7  H13  H  HCR6   0   0.318  -4.4098  -1.8378  -0.4270
 4G7  C1   C  C      0   0.382   4.7529  -1.4979  -0.7986
 4G7  O1   O  OC    -1  -0.714   5.9464  -1.8557  -0.8287
 4G7  O2   O  O      0  -0.591   3.8119  -1.9736  -1.4627

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
 4G7  C10  C6   aromatic  1.392  0.020  1.392
 4G7  C10  C11  aromatic  1.388  0.020  1.388
 4G7  C6   C5   aromatic  1.391  0.020  1.391
 4G7  C11  C12  aromatic  1.389  0.020  1.389
 4G7  C5   C4   aromatic  1.390  0.020  1.390
 4G7  C12  C4   aromatic  1.391  0.020  1.391
 4G7  C4   C3   single    1.511  0.020  1.511
 4G7  C3   N1   single    1.442  0.020  1.442
 4G7  N1   C19  single    1.344  0.020  1.344
 4G7  O20  C19  double    1.220  0.020  1.220
 4G7  C19  C21  single    1.498  0.020  1.498
 4G7  C22  C21  aromatic  1.386  0.020  1.386
 4G7  C22  C24  aromatic  1.389  0.020  1.389
 4G7  C21  C30  aromatic  1.403  0.020  1.403
 4G7  C24  C26  aromatic  1.378  0.020  1.378
 4G7  O35  C33  deloc     1.238  0.020  1.238
 4G7  C30  O31  single    1.333  0.020  1.333
 4G7  C30  C28  aromatic  1.394  0.020  1.394
 4G7  O31  C32  single    1.418  0.020  1.418
 4G7  C26  C28  aromatic  1.383  0.020  1.383
 4G7  C26  F27  single    1.341  0.020  1.341
 4G7  C33  C32  single    1.538  0.020  1.538
 4G7  C33  O34  deloc     1.246  0.020  1.246
 4G7  C3   H1   single    0.970  0.020  1.090
 4G7  C3   H2   single    0.970  0.020  1.090
 4G7  C5   H3   single    0.930  0.020  1.080
 4G7  C11  H5   single    0.930  0.020  1.080
 4G7  C12  H6   single    0.930  0.020  1.080
 4G7  C24  H7   single    0.930  0.020  1.080
 4G7  C32  H8   single    0.970  0.020  1.090
 4G7  C32  H9   single    0.970  0.020  1.090
 4G7  N1   H10  single    0.860  0.020  1.020
 4G7  C10  H11  single    0.930  0.020  1.080
 4G7  C22  H12  single    0.930  0.020  1.080
 4G7  C28  H13  single    0.930  0.020  1.080
 4G7  C6   C1   single    1.525  0.020  1.525
 4G7  C1   O1   deloc     1.246  0.020  1.246
 4G7  C1   O2   deloc     1.246  0.020  1.246

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
 4G7  H2   C3   H1   106.59  3.000
 4G7  H2   C3   N1   108.00  3.000
 4G7  H1   C3   N1   109.32  3.000
 4G7  H2   C3   C4   110.33  3.000
 4G7  H1   C3   C4   109.74  3.000
 4G7  N1   C3   C4   112.66  3.000
 4G7  C12  C4   C5   118.75  3.000
 4G7  C12  C4   C3   120.09  3.000
 4G7  C5   C4   C3   121.16  3.000
 4G7  H3   C5   C6   118.03  3.000
 4G7  H3   C5   C4   120.26  3.000
 4G7  C6   C5   C4   121.71  3.000
 4G7  C1   C6   C10  121.16  3.000
 4G7  C1   C6   C5   120.14  3.000
 4G7  C10  C6   C5   118.69  3.000
 4G7  H5   C11  C10  120.08  3.000
 4G7  H5   C11  C12  119.63  3.000
 4G7  C10  C11  C12  120.28  3.000
 4G7  H6   C12  C11  119.77  3.000
 4G7  H6   C12  C4   119.96  3.000
 4G7  C11  C12  C4   120.27  3.000
 4G7  N1   C19  C21  113.72  3.000
 4G7  C21  C19  O20  122.01  3.000
 4G7  N1   C19  O20  124.24  3.000
 4G7  C22  C21  C30  119.71  3.000
 4G7  C30  C21  C19  120.28  3.000
 4G7  C22  C21  C19  119.96  3.000
 4G7  H7   C24  C26  121.30  3.000
 4G7  H7   C24  C22  121.43  3.000
 4G7  C26  C24  C22  117.27  3.000
 4G7  O31  C30  C28  124.20  3.000
 4G7  C28  C30  C21  119.42  3.000
 4G7  O31  C30  C21  116.37  3.000
 4G7  H9   C32  H8   107.18  3.000
 4G7  H9   C32  O31  110.48  3.000
 4G7  H8   C32  O31  110.37  3.000
 4G7  H9   C32  C33  108.91  3.000
 4G7  H8   C32  C33  109.11  3.000
 4G7  O31  C32  C33  110.70  3.000
 4G7  O35  C33  O34  128.34  3.000
 4G7  O34  C33  C32  113.21  3.000
 4G7  O35  C33  C32  118.45  3.000
 4G7  H10  N1   C19  117.99  3.000
 4G7  H10  N1   C3   117.18  3.000
 4G7  C19  N1   C3   124.61  3.000
 4G7  H11  C10  C11  120.12  3.000
 4G7  H11  C10  C6   119.58  3.000
 4G7  C11  C10  C6   120.30  3.000
 4G7  H12  C22  C24  118.59  3.000
 4G7  H12  C22  C21  119.81  3.000
 4G7  C24  C22  C21  121.60  3.000
 4G7  C28  C26  F27  117.76  3.000
 4G7  F27  C26  C24  118.94  3.000
 4G7  C28  C26  C24  123.30  3.000
 4G7  H13  C28  C26  119.12  3.000
 4G7  H13  C28  C30  122.18  3.000
 4G7  C26  C28  C30  118.69  3.000
 4G7  C32  O31  C30  119.12  3.000
 4G7  O2   C1   O1   126.92  3.000
 4G7  O2   C1   C6   116.54  3.000
 4G7  O1   C1   C6   116.54  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
 4G7  CONST_01  C10  C6   C5   C4      0.00   0.0  0
 4G7  CONST_02  C10  C11  C12  C4      0.00   0.0  0
 4G7  CONST_03  C11  C10  C6   C5      0.00   0.0  0
 4G7  CONST_04  C11  C12  C4   C5      0.00   0.0  0
 4G7  CONST_05  C12  C11  C10  C6      0.00   0.0  0
 4G7  CONST_06  C12  C4   C5   C6      0.00   0.0  0
 4G7  CONST_07  C26  C24  C22  C21     0.00   0.0  0
 4G7  CONST_08  C26  C28  C30  C21     0.00   0.0  0
 4G7  CONST_09  C30  C21  C22  C24     0.00   0.0  0
 4G7  CONST_10  C30  C28  C26  C24     0.00   0.0  0
 4G7  CONST_11  C28  C30  C21  C22     0.00   0.0  0
 4G7  CONST_12  C28  C26  C24  C22     0.00   0.0  0
 4G7  CONST_13  C6   C5   C4   C3    180.00   0.0  0
 4G7  CONST_14  C11  C12  C4   C3    180.00   0.0  0
 4G7  CONST_15  C1   C6   C5   C4    180.00   0.0  0
 4G7  CONST_16  C1   C6   C10  C11   180.00   0.0  0
 4G7  CONST_17  C24  C22  C21  C19   180.00   0.0  0
 4G7  CONST_18  C28  C30  C21  C19   180.00   0.0  0
 4G7  CONST_19  F27  C26  C28  C30   180.00   0.0  0
 4G7  CONST_20  O31  C30  C21  C22   180.00   0.0  0
 4G7  CONST_21  F27  C26  C24  C22   180.00   0.0  0
 4G7  CONST_22  O31  C30  C28  C26   180.00   0.0  0
 4G7  CONST_23  H5   C11  C12  C4    180.00   0.0  0
 4G7  CONST_24  H11  C10  C6   C5    180.00   0.0  0
 4G7  CONST_25  H6   C12  C4   C5    180.00   0.0  0
 4G7  CONST_26  H3   C5   C4   C12   180.00   0.0  0
 4G7  CONST_27  H7   C24  C22  C21   180.00   0.0  0
 4G7  CONST_28  H13  C28  C30  C21   180.00   0.0  0
 4G7  CONST_29  H12  C22  C21  C30   180.00   0.0  0
 4G7  CONST_30  C21  C19  N1   C3    180.00   0.0  0
 4G7  CONST_31  H10  N1   C19  C21     0.00   0.0  0
 4G7  CONST_32  O20  C19  N1   C3      0.00   0.0  0
 4G7  Var_01    O1   C1   C6   C5    177.72  30.0  2
 4G7  Var_02    N1   C3   C4   C5     34.15  30.0  2
 4G7  Var_03    C22  C21  C19  O20   111.04  30.0  2
 4G7  Var_04    C28  C30  O31  C32     1.18  30.0  1
 4G7  Var_05    C19  N1   C3   C4   -109.89  30.0  3
 4G7  Var_06    C33  C32  O31  C30   179.34  30.0  3
 4G7  Var_07    O35  C33  C32  O31     1.28  30.0  2

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
 4G7  plan-1  C3   0.020
 4G7  plan-1  C4   0.020
 4G7  plan-1  C5   0.020
 4G7  plan-1  C6   0.020
 4G7  plan-1  C11  0.020
 4G7  plan-1  C12  0.020
 4G7  plan-1  C10  0.020
 4G7  plan-1  H3   0.020
 4G7  plan-1  H5   0.020
 4G7  plan-1  H6   0.020
 4G7  plan-1  H11  0.020
 4G7  plan-1  C1   0.020
 4G7  plan-2  C19  0.020
 4G7  plan-2  C21  0.020
 4G7  plan-2  C24  0.020
 4G7  plan-2  C30  0.020
 4G7  plan-2  C22  0.020
 4G7  plan-2  C26  0.020
 4G7  plan-2  F27  0.020
 4G7  plan-2  C28  0.020
 4G7  plan-2  O31  0.020
 4G7  plan-2  H7   0.020
 4G7  plan-2  H12  0.020
 4G7  plan-2  H13  0.020
 4G7  plan-3  C3   0.020
 4G7  plan-3  C19  0.020
 4G7  plan-3  O20  0.020
 4G7  plan-3  C21  0.020
 4G7  plan-3  N1   0.020
 4G7  plan-3  H10  0.020
 4G7  plan-4  C32  0.020
 4G7  plan-4  C33  0.020
 4G7  plan-4  O34  0.020
 4G7  plan-4  O35  0.020
 4G7  plan-5  C6   0.020
 4G7  plan-5  C1   0.020
 4G7  plan-5  O1   0.020
 4G7  plan-5  O2   0.020

