# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:05:37 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1
#
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
 7HH  7HH  N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine  ligand  49  31  .  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_7HH
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
 7HH  N14  N   NH1    0  -0.655  -5.4790   1.1433   0.0479
 7HH  C16  C   C      0   0.400  -7.5673   2.3408  -0.3975
 7HH  C15  C   CH2    0  -0.410  -6.9112   1.0636   0.1675
 7HH  C20  C   CH2    0  -0.260   1.5419   2.1525  -0.1573
 7HH  C21  C   CR6    0   0.105   3.0173   1.8934  -0.1506
 7HH  C22  C   CR16   0  -0.290   3.5978   1.1770   0.8939
 7HH  C23  C   CR16   0  -0.195   4.9579   0.9172   0.9076
 7HH  C24  C   CR6    0  -0.050   5.7442   1.3850  -0.1362
 7HH  C12  C   C      0   0.541  -4.6418   0.1692   0.4100
 7HH  C27  C   CR16   0  -0.265   1.0568  -4.9204  -0.5027
 7HH  CL1  CL  CL     0  -0.126   7.4471   1.0657  -0.1254
 7HH  C2   C   CR6    0  -0.038  -3.1820   0.4408   0.2219
 7HH  C3   C   CR16   0  -0.349  -2.3212  -0.6584   0.2084
 7HH  C4   C   CR6    0   0.310  -0.9558  -0.4902   0.0464
 7HH  C5   C   CR6    0   0.342  -0.4392   0.8156  -0.0899
 7HH  C6   C   CR16   0  -0.361  -1.2905   1.9067  -0.0616
 7HH  C7   C   CR16   0  -0.305  -2.6576   1.7184   0.0918
 7HH  N8   N   NH1    0  -0.754  -0.0130  -1.5201   0.0335
 7HH  C9   C   C      0   0.527  -0.2094  -2.8619   0.0479
 7HH  C10  C   CR6    0  -0.039   1.0488  -3.6652   0.1023
 7HH  O11  O   O      0  -0.458  -1.3042  -3.3958   0.0066
 7HH  O13  O   O      0  -0.507  -5.0304  -0.9020   0.8686
 7HH  O17  O   OC    -1  -0.607  -8.8071   2.3774  -0.3339
 7HH  O18  O   O      0  -0.598  -6.8026   3.2086  -0.8630
 7HH  O19  O   O2     0  -0.485   0.8954   0.8880  -0.2374
 7HH  C25  C   CR16   0  -0.195   5.1922   2.1022  -1.1839
 7HH  C26  C   CR16   0  -0.307   3.8252   2.3465  -1.1848
 7HH  C28  C   CR16   0  -0.241   2.1998  -5.7034  -0.4712
 7HH  C29  C   CR16   0  -0.249   3.3382  -5.2503   0.1842
 7HH  C30  C   CR16   0  -0.238   3.3292  -4.0108   0.8089
 7HH  C31  C   CR16   0  -0.293   2.1910  -3.2190   0.7656
 7HH  H36  H   HNH1   0   0.391  -5.1593   1.9880  -0.4043
 7HH  H37  H   HCH2   0   0.241  -7.3024   0.1947  -0.3709
 7HH  H38  H   HCH2   0   0.242  -7.2115   0.9395   1.2127
 7HH  H41  H   HCH2   0   0.255   1.2330   2.6669   0.7584
 7HH  H40  H   HCH2   0   0.256   1.2633   2.7801  -1.0087
 7HH  H42  H   HCR6   0   0.266   2.9896   0.8174   1.7150
 7HH  H43  H   HCR6   0   0.283   5.4000   0.3625   1.7238
 7HH  H46  H   HCR6   0   0.264   0.1717  -5.2797  -1.0108
 7HH  H32  H   HCR6   0   0.281  -2.7337  -1.6463   0.3283
 7HH  H33  H   HCR6   0   0.293  -0.9059   2.9129  -0.1585
 7HH  H34  H   HCR6   0   0.256  -3.2864   2.5979   0.1321
 7HH  H35  H   HNH1   0   0.417   0.9409  -1.2067  -0.0637
 7HH  H44  H   HCR6   0   0.283   5.8113   2.4631  -1.9938
 7HH  H45  H   HCR6   0   0.269   3.3895   2.8956  -2.0102
 7HH  H47  H   HCR6   0   0.265   2.2027  -6.6695  -0.9583
 7HH  H48  H   HCR6   0   0.267   4.2280  -5.8655   0.2113
 7HH  H49  H   HCR6   0   0.266   4.2062  -3.6606   1.3368
 7HH  H50  H   HCR6   0   0.255   2.1971  -2.2690   1.2867

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
 7HH  C29  C30  aromatic  1.388  0.020  1.388
 7HH  C29  C28  aromatic  1.389  0.020  1.389
 7HH  C30  C31  aromatic  1.387  0.020  1.387
 7HH  C28  C27  aromatic  1.386  0.020  1.386
 7HH  C31  C10  aromatic  1.394  0.020  1.394
 7HH  C27  C10  aromatic  1.393  0.020  1.393
 7HH  CL1  C24  single    1.733  0.020  1.733
 7HH  C10  C9   single    1.494  0.020  1.494
 7HH  C23  C24  aromatic  1.388  0.020  1.388
 7HH  C23  C22  aromatic  1.385  0.020  1.385
 7HH  C24  C25  aromatic  1.384  0.020  1.384
 7HH  C9   N8   single    1.356  0.020  1.356
 7HH  C9   O11  double    1.219  0.020  1.219
 7HH  C22  C21  aromatic  1.393  0.020  1.393
 7HH  N8   C4   single    1.396  0.020  1.396
 7HH  C25  C26  aromatic  1.389  0.020  1.389
 7HH  C21  C26  aromatic  1.388  0.020  1.388
 7HH  C21  C20  single    1.498  0.020  1.498
 7HH  O19  C5   single    1.345  0.020  1.345
 7HH  O19  C20  single    1.422  0.020  1.422
 7HH  C4   C3   aromatic  1.385  0.020  1.385
 7HH  C4   C5   aromatic  1.411  0.020  1.411
 7HH  C3   C2   aromatic  1.396  0.020  1.396
 7HH  C5   C6   aromatic  1.384  0.020  1.384
 7HH  C2   C7   aromatic  1.387  0.020  1.387
 7HH  C2   C12  single    1.497  0.020  1.497
 7HH  C6   C7   aromatic  1.388  0.020  1.388
 7HH  O13  C12  double    1.228  0.020  1.228
 7HH  C12  N14  single    1.334  0.020  1.334
 7HH  N14  C15  single    1.439  0.020  1.439
 7HH  C15  C16  single    1.543  0.020  1.543
 7HH  C16  O17  deloc     1.242  0.020  1.242
 7HH  C16  O18  deloc     1.247  0.020  1.247
 7HH  N14  H36  single    0.860  0.020  1.020
 7HH  C15  H37  single    0.970  0.020  1.090
 7HH  C15  H38  single    0.970  0.020  1.090
 7HH  C20  H41  single    0.970  0.020  1.090
 7HH  C20  H40  single    0.970  0.020  1.090
 7HH  C22  H42  single    0.930  0.020  1.080
 7HH  C23  H43  single    0.930  0.020  1.080
 7HH  C27  H46  single    0.930  0.020  1.080
 7HH  C3   H32  single    0.930  0.020  1.080
 7HH  C6   H33  single    0.930  0.020  1.080
 7HH  C7   H34  single    0.930  0.020  1.080
 7HH  N8   H35  single    0.860  0.020  1.020
 7HH  C25  H44  single    0.930  0.020  1.080
 7HH  C26  H45  single    0.930  0.020  1.080
 7HH  C28  H47  single    0.930  0.020  1.080
 7HH  C29  H48  single    0.930  0.020  1.080
 7HH  C30  H49  single    0.930  0.020  1.080
 7HH  C31  H50  single    0.930  0.020  1.080

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
 7HH  H36  N14  C12  122.23  3.000
 7HH  H36  N14  C15  113.48  3.000
 7HH  C12  N14  C15  124.15  3.000
 7HH  O18  C16  O17  127.65  3.000
 7HH  O18  C16  C15  116.87  3.000
 7HH  O17  C16  C15  115.48  3.000
 7HH  H38  C15  H37  106.36  3.000
 7HH  H38  C15  C16  109.08  3.000
 7HH  H37  C15  C16  108.97  3.000
 7HH  H38  C15  N14  111.01  3.000
 7HH  H37  C15  N14  111.02  3.000
 7HH  C16  C15  N14  110.30  3.000
 7HH  H40  C20  H41  108.03  3.000
 7HH  H40  C20  O19  110.51  3.000
 7HH  H41  C20  O19  109.67  3.000
 7HH  H40  C20  C21  110.71  3.000
 7HH  H41  C20  C21  110.82  3.000
 7HH  O19  C20  C21  107.11  3.000
 7HH  C26  C21  C22  118.94  3.000
 7HH  C26  C21  C20  120.88  3.000
 7HH  C22  C21  C20  120.17  3.000
 7HH  H42  C22  C23  118.79  3.000
 7HH  H42  C22  C21  120.33  3.000
 7HH  C23  C22  C21  120.87  3.000
 7HH  H43  C23  C24  120.59  3.000
 7HH  H43  C23  C22  120.35  3.000
 7HH  C24  C23  C22  119.06  3.000
 7HH  C25  C24  CL1  119.48  3.000
 7HH  C25  C24  C23  121.19  3.000
 7HH  CL1  C24  C23  119.34  3.000
 7HH  O13  C12  C2   120.92  3.000
 7HH  O13  C12  N14  122.64  3.000
 7HH  C2   C12  N14  116.44  3.000
 7HH  H46  C27  C28  119.85  3.000
 7HH  H46  C27  C10  119.89  3.000
 7HH  C28  C27  C10  120.25  3.000
 7HH  C7   C2   C3   119.41  3.000
 7HH  C7   C2   C12  123.21  3.000
 7HH  C3   C2   C12  117.36  3.000
 7HH  H32  C3   C4   120.12  3.000
 7HH  H32  C3   C2   119.00  3.000
 7HH  C4   C3   C2   120.88  3.000
 7HH  N8   C4   C5   115.75  3.000
 7HH  C5   C4   C3   118.99  3.000
 7HH  N8   C4   C3   125.25  3.000
 7HH  O19  C5   C6   124.76  3.000
 7HH  C6   C5   C4   120.16  3.000
 7HH  O19  C5   C4   115.08  3.000
 7HH  H33  C6   C7   119.09  3.000
 7HH  H33  C6   C5   120.85  3.000
 7HH  C7   C6   C5   120.06  3.000
 7HH  H34  C7   C6   117.79  3.000
 7HH  H34  C7   C2   121.69  3.000
 7HH  C6   C7   C2   120.50  3.000
 7HH  H35  N8   C9   116.45  3.000
 7HH  H35  N8   C4   114.22  3.000
 7HH  C9   N8   C4   129.18  3.000
 7HH  O11  C9   C10  121.49  3.000
 7HH  O11  C9   N8   124.28  3.000
 7HH  C10  C9   N8   114.23  3.000
 7HH  C31  C10  C9   122.37  3.000
 7HH  C9   C10  C27  118.26  3.000
 7HH  C31  C10  C27  119.35  3.000
 7HH  C5   O19  C20  119.52  3.000
 7HH  H44  C25  C26  120.29  3.000
 7HH  H44  C25  C24  120.76  3.000
 7HH  C26  C25  C24  118.95  3.000
 7HH  H45  C26  C25  119.06  3.000
 7HH  H45  C26  C21  119.95  3.000
 7HH  C25  C26  C21  120.99  3.000
 7HH  H47  C28  C29  120.09  3.000
 7HH  H47  C28  C27  119.76  3.000
 7HH  C29  C28  C27  120.15  3.000
 7HH  H48  C29  C30  120.11  3.000
 7HH  H48  C29  C28  120.01  3.000
 7HH  C30  C29  C28  119.88  3.000
 7HH  H49  C30  C31  119.71  3.000
 7HH  H49  C30  C29  120.23  3.000
 7HH  C31  C30  C29  120.07  3.000
 7HH  H50  C31  C30  118.74  3.000
 7HH  H50  C31  C10  120.93  3.000
 7HH  C30  C31  C10  120.29  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
 7HH  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 7HH  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 7HH  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 7HH  CONST_04  C25  C26  C21  C22     0.00   0.0  0
 7HH  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 7HH  CONST_06  C26  C21  C22  C23     0.00   0.0  0
 7HH  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 7HH  CONST_08  C30  C31  C10  C27     0.00   0.0  0
 7HH  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 7HH  CONST_10  C5   C6   C7   C2      0.00   0.0  0
 7HH  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 7HH  CONST_12  C6   C7   C2   C3      0.00   0.0  0
 7HH  CONST_13  C7   C2   C3   C4      0.00   0.0  0
 7HH  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 7HH  CONST_15  C29  C30  C31  C10     0.00   0.0  0
 7HH  CONST_16  C29  C28  C27  C10     0.00   0.0  0
 7HH  CONST_17  C31  C30  C29  C28     0.00   0.0  0
 7HH  CONST_18  C31  C10  C27  C28     0.00   0.0  0
 7HH  CONST_19  C23  C22  C21  C20   180.00   0.0  0
 7HH  CONST_20  C25  C26  C21  C20   180.00   0.0  0
 7HH  CONST_21  CL1  C24  C23  C22   180.00   0.0  0
 7HH  CONST_22  C4   C3   C2   C12   180.00   0.0  0
 7HH  CONST_23  C6   C7   C2   C12   180.00   0.0  0
 7HH  CONST_24  C26  C25  C24  CL1   180.00   0.0  0
 7HH  CONST_25  N8   C4   C3   C2    180.00   0.0  0
 7HH  CONST_26  O19  C5   C4   C3    180.00   0.0  0
 7HH  CONST_27  N8   C4   C5   C6    180.00   0.0  0
 7HH  CONST_28  O19  C5   C6   C7    180.00   0.0  0
 7HH  CONST_29  C30  C31  C10  C9    180.00   0.0  0
 7HH  CONST_30  C28  C27  C10  C9    180.00   0.0  0
 7HH  CONST_31  H43  C23  C22  C21   180.00   0.0  0
 7HH  CONST_32  H44  C25  C26  C21   180.00   0.0  0
 7HH  CONST_33  H45  C26  C21  C22   180.00   0.0  0
 7HH  CONST_34  H42  C22  C23  C24   180.00   0.0  0
 7HH  CONST_35  H48  C29  C28  C27   180.00   0.0  0
 7HH  CONST_36  H50  C31  C10  C27   180.00   0.0  0
 7HH  CONST_37  H33  C6   C7   C2    180.00   0.0  0
 7HH  CONST_38  H34  C7   C2   C3    180.00   0.0  0
 7HH  CONST_39  H32  C3   C4   C5    180.00   0.0  0
 7HH  CONST_40  H49  C30  C31  C10   180.00   0.0  0
 7HH  CONST_41  H47  C28  C27  C10   180.00   0.0  0
 7HH  CONST_42  H46  C27  C28  C29   180.00   0.0  0
 7HH  CONST_43  C10  C9   N8   C4    180.00   0.0  0
 7HH  CONST_44  C9   N8   C4   C3      0.00   0.0  0
 7HH  CONST_45  C9   N8   C4   C5    180.00   0.0  0
 7HH  CONST_46  H35  N8   C4   C3    180.00   0.0  0
 7HH  CONST_47  C2   C12  N14  C15   180.00   0.0  0
 7HH  CONST_48  O11  C9   N8   C4      0.00   0.0  0
 7HH  CONST_49  H36  N14  C12  C2      0.00   0.0  0
 7HH  CONST_50  O13  C12  N14  C15     0.00   0.0  0
 7HH  Var_01    C3   C2   C12  N14  -161.51  30.0  2
 7HH  Var_02    C4   C5   O19  C20  -169.47  30.0  2
 7HH  Var_03    O19  C20  C21  C22   -63.14  30.0  2
 7HH  Var_04    N8   C9   C10  C27  -149.42  30.0  2
 7HH  Var_05    O17  C16  C15  N14  -179.54  30.0  3
 7HH  Var_06    C12  N14  C15  C16  -177.68  30.0  1

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
 7HH  plan-1  C20  0.020
 7HH  plan-1  C21  0.020
 7HH  plan-1  C22  0.020
 7HH  plan-1  C23  0.020
 7HH  plan-1  C24  0.020
 7HH  plan-1  CL1  0.020
 7HH  plan-1  C25  0.020
 7HH  plan-1  C26  0.020
 7HH  plan-1  H42  0.020
 7HH  plan-1  H43  0.020
 7HH  plan-1  H44  0.020
 7HH  plan-1  H45  0.020
 7HH  plan-2  C12  0.020
 7HH  plan-2  C2   0.020
 7HH  plan-2  C3   0.020
 7HH  plan-2  C4   0.020
 7HH  plan-2  C5   0.020
 7HH  plan-2  C6   0.020
 7HH  plan-2  C7   0.020
 7HH  plan-2  N8   0.020
 7HH  plan-2  O19  0.020
 7HH  plan-2  H32  0.020
 7HH  plan-2  H33  0.020
 7HH  plan-2  H34  0.020
 7HH  plan-3  C27  0.020
 7HH  plan-3  C9   0.020
 7HH  plan-3  C10  0.020
 7HH  plan-3  C28  0.020
 7HH  plan-3  C29  0.020
 7HH  plan-3  C30  0.020
 7HH  plan-3  C31  0.020
 7HH  plan-3  H46  0.020
 7HH  plan-3  H47  0.020
 7HH  plan-3  H48  0.020
 7HH  plan-3  H49  0.020
 7HH  plan-3  H50  0.020
 7HH  plan-4  N14  0.020
 7HH  plan-4  C15  0.020
 7HH  plan-4  C12  0.020
 7HH  plan-4  C2   0.020
 7HH  plan-4  O13  0.020
 7HH  plan-4  H36  0.020
 7HH  plan-5  C4   0.020
 7HH  plan-5  N8   0.020
 7HH  plan-5  C9   0.020
 7HH  plan-5  C10  0.020
 7HH  plan-5  O11  0.020
 7HH  plan-5  H35  0.020
 7HH  plan-6  C16  0.020
 7HH  plan-6  C15  0.020
 7HH  plan-6  O17  0.020
 7HH  plan-6  O18  0.020

