# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:14:53 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  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_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  -0.330   1.3206   1.7139   1.0506
 4G7  C4   C  CR6   0   0.131   2.7614   1.2653   0.9996
 4G7  C5   C  CR16  0  -0.325   3.1768   0.2748   0.1217
 4G7  C6   C  CR6   0   0.012   4.5099  -0.1227   0.0697
 4G7  C11  C  CR16  0  -0.253   5.0390   1.4782   1.7780
 4G7  C12  C  CR16  0  -0.331   3.7064   1.8621   1.8291
 4G7  C19  C  C     0   0.562  -0.4101   0.5440  -0.2584
 4G7  O20  O  O     0  -0.440  -0.4935   1.3977  -1.1256
 4G7  C21  C  CR6   0  -0.272  -1.1963  -0.7292  -0.3208
 4G7  C24  C  CR16  0  -0.391  -1.2297  -3.1422  -0.5542
 4G7  C30  C  CR6   0   0.373  -2.5976  -0.7053  -0.3396
 4G7  C32  C  CH2   0  -0.280  -4.5703   0.5817  -0.1307
 4G7  C33  C  C     0   0.520  -4.9257   2.0318   0.0910
 4G7  N1   N  NH1   0  -0.593   0.3901   0.6367   0.8188
 4G7  C10  C  CR16  0  -0.302   5.4475   0.4847   0.9021
 4G7  C22  C  CR16  0  -0.190  -0.5383  -1.9459  -0.4201
 4G7  C26  C  CR6   0   0.474  -2.6053  -3.0796  -0.5710
 4G7  F27  F  F     0  -0.332  -3.3072  -4.2126  -0.6981
 4G7  C28  C  CR16  0  -0.528  -3.3100  -1.8934  -0.4615
 4G7  O31  O  O2    0  -0.334  -3.1717   0.4998  -0.2063
 4G7  O34  O  OH1   0  -0.570  -6.2412   2.1725   0.1437
 4G7  O35  O  O     0  -0.504  -4.1342   2.9267   0.2039
 4G7  H1   H  HCH2  0   0.247   1.1135   2.1694   2.0209
 4G7  H2   H  HCH2  0   0.237   1.1442   2.4841   0.2993
 4G7  H3   H  HCR6  0   0.252   2.4611  -0.2034  -0.5345
 4G7  H5   H  HCR6  0   0.272   5.7596   1.9475   2.4341
 4G7  H6   H  HCR6  0   0.248   3.3981   2.6300   2.5286
 4G7  H7   H  HCR6  0   0.269  -0.7093  -4.0856  -0.6441
 4G7  H8   H  HCH2  0   0.320  -4.9710  -0.0100   0.7010
 4G7  H9   H  HCH2  0   0.296  -5.0541   0.2308  -1.0498
 4G7  H10  H  HNH1  0   0.413   0.3332  -0.0850   1.5208
 4G7  H11  H  HCR6  0   0.267   6.4866   0.1877   0.8823
 4G7  H12  H  HCR6  0   0.251   0.5442  -1.9730  -0.4092
 4G7  H13  H  HCR6  0   0.304  -4.3905  -1.9239  -0.4721
 4G7  H14  H  HOH1  0   0.511  -6.4752   3.1003   0.2955
 4G7  C1   C  C     0   0.539   4.8720  -1.2060  -0.8788
 4G7  O1   O  OH1   0  -0.617   6.1687  -1.4845  -0.8775
 4G7  O2   O  O     0  -0.398   4.0727  -1.7780  -1.5805
 4G7  H4   H  HOH1  0   0.489   6.3530  -2.1983  -1.5061

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  1.393  0.020  1.393
 4G7  C10  C11  aromatic  1.386  0.020  1.386
 4G7  C6   C5   aromatic  1.392  0.020  1.392
 4G7  C11  C12  aromatic  1.388  0.020  1.388
 4G7  C5   C4   aromatic  1.387  0.020  1.387
 4G7  C12  C4   aromatic  1.392  0.020  1.392
 4G7  C4   C3   single    1.510  0.020  1.510
 4G7  C3   N1   single    1.442  0.020  1.442
 4G7  N1   C19  single    1.345  0.020  1.345
 4G7  O20  C19  double    1.220  0.020  1.220
 4G7  C19  C21  single    1.498  0.020  1.498
 4G7  C22  C21  aromatic  1.387  0.020  1.387
 4G7  C22  C24  aromatic  1.388  0.020  1.388
 4G7  C21  C30  aromatic  1.402  0.020  1.402
 4G7  C24  C26  aromatic  1.377  0.020  1.377
 4G7  O35  C33  double    1.200  0.020  1.200
 4G7  C30  O31  single    1.341  0.020  1.341
 4G7  C30  C28  aromatic  1.391  0.020  1.391
 4G7  O31  C32  single    1.403  0.020  1.403
 4G7  C26  C28  aromatic  1.384  0.020  1.384
 4G7  C26  F27  single    1.339  0.020  1.339
 4G7  C33  C32  single    1.509  0.020  1.509
 4G7  C33  O34  single    1.324  0.020  1.324
 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  O34  H14  single    0.850  0.020  0.980
 4G7  C6   C1   single    1.485  0.020  1.485
 4G7  C1   O1   single    1.326  0.020  1.326
 4G7  C1   O2   double    1.208  0.020  1.208
 4G7  O1   H4   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
 4G7  H2   C3   H1   106.68  3.000
 4G7  H2   C3   N1   108.21  3.000
 4G7  H1   C3   N1   109.39  3.000
 4G7  H2   C3   C4   109.93  3.000
 4G7  H1   C3   C4   109.58  3.000
 4G7  N1   C3   C4   112.85  3.000
 4G7  C12  C4   C5   118.69  3.000
 4G7  C12  C4   C3   120.02  3.000
 4G7  C5   C4   C3   121.28  3.000
 4G7  H3   C5   C6   118.97  3.000
 4G7  H3   C5   C4   120.08  3.000
 4G7  C6   C5   C4   120.95  3.000
 4G7  C1   C6   C10  122.39  3.000
 4G7  C1   C6   C5   117.76  3.000
 4G7  C10  C6   C5   119.85  3.000
 4G7  H5   C11  C10  119.86  3.000
 4G7  H5   C11  C12  119.83  3.000
 4G7  C10  C11  C12  120.31  3.000
 4G7  H6   C12  C11  119.55  3.000
 4G7  H6   C12  C4   119.69  3.000
 4G7  C11  C12  C4   120.76  3.000
 4G7  N1   C19  C21  113.84  3.000
 4G7  C21  C19  O20  121.97  3.000
 4G7  N1   C19  O20  124.18  3.000
 4G7  C22  C21  C30  119.23  3.000
 4G7  C30  C21  C19  120.72  3.000
 4G7  C22  C21  C19  119.99  3.000
 4G7  H7   C24  C26  121.30  3.000
 4G7  H7   C24  C22  121.35  3.000
 4G7  C26  C24  C22  117.35  3.000
 4G7  O31  C30  C28  123.84  3.000
 4G7  C28  C30  C21  119.92  3.000
 4G7  O31  C30  C21  116.22  3.000
 4G7  H9   C32  H8   107.57  3.000
 4G7  H9   C32  O31  112.09  3.000
 4G7  H8   C32  O31  111.94  3.000
 4G7  H9   C32  C33  109.07  3.000
 4G7  H8   C32  C33  108.72  3.000
 4G7  O31  C32  C33  107.38  3.000
 4G7  O35  C33  O34  124.91  3.000
 4G7  O34  C33  C32  109.99  3.000
 4G7  O35  C33  C32  125.10  3.000
 4G7  H10  N1   C19  118.34  3.000
 4G7  H10  N1   C3   117.32  3.000
 4G7  C19  N1   C3   124.34  3.000
 4G7  H11  C10  C11  119.47  3.000
 4G7  H11  C10  C6   121.08  3.000
 4G7  C11  C10  C6   119.45  3.000
 4G7  H12  C22  C24  118.50  3.000
 4G7  H12  C22  C21  119.70  3.000
 4G7  C24  C22  C21  121.78  3.000
 4G7  C28  C26  F27  117.77  3.000
 4G7  F27  C26  C24  119.10  3.000
 4G7  C28  C26  C24  123.14  3.000
 4G7  H13  C28  C26  118.95  3.000
 4G7  H13  C28  C30  122.48  3.000
 4G7  C26  C28  C30  118.57  3.000
 4G7  C32  O31  C30  118.97  3.000
 4G7  H14  O34  C33  110.36  3.000
 4G7  O2   C1   O1   123.24  3.000
 4G7  O2   C1   C6   123.74  3.000
 4G7  O1   C1   C6   113.02  3.000
 4G7  H4   O1   C1   109.88  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  H4   O1   C1   C6    180.00   0.0  0
 4G7  CONST_33  O20  C19  N1   C3      0.00   0.0  0
 4G7  CONST_34  H14  O34  C33  C32   180.00   0.0  0
 4G7  Var_01    O1   C1   C6   C5    178.27  30.0  2
 4G7  Var_02    N1   C3   C4   C5     35.20  30.0  2
 4G7  Var_03    C22  C21  C19  O20   116.77  30.0  2
 4G7  Var_04    C28  C30  O31  C32     2.62  30.0  1
 4G7  Var_05    C19  N1   C3   C4   -113.31  30.0  3
 4G7  Var_06    C33  C32  O31  C30   176.92  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-4  H14  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
 4G7  plan-5  H4   0.020

