# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 23:15:13 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-(acetylamino)-1,1':4',1''-terphenyl-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1C(O)=O)c2ccc(cc2)c3ccccc3
#
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
 VGN  VGN  '4-(acetylamino)-1,1':4',1''-terphenyl-3-carboxylic acid'  ligand  42  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VGN
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
 VGN  CB    C  CR16  0  -0.306   2.7668  -1.5303   0.4675
 VGN  CG    C  CR16  0  -0.293   1.3893  -1.4535   0.4659
 VGN  C16   C  CR6   0   0.076  -3.5799  -0.1042   0.0526
 VGN  O1    O  O     0  -0.464   4.8393   1.9990  -0.8994
 VGN  C22   C  CR16  0  -0.240  -7.1825  -0.6701  -0.9186
 VGN  C9    C  CR16  0  -0.296  -1.5286  -1.3474  -0.2754
 VGN  C19   C  CR16  0  -0.312  -5.7968  -0.7313  -0.9119
 VGN  C17   C  CR6   0   0.091  -5.0544  -0.0380   0.0466
 VGN  C8    C  CR16  0  -0.298  -1.4249   0.9459   0.3917
 VGN  C12   C  CR16  0  -0.295  -2.8080   1.0090   0.3886
 VGN  C18   C  CR16  0  -0.312  -5.7414   0.7181   0.9988
 VGN  C6    C  CR6   0   0.370   3.5485  -0.4464   0.0530
 VGN  C3    C  CR6   0   0.111   0.7146  -0.3030   0.0579
 VGN  C4    C  CR6   0  -0.160   2.8821   0.7312  -0.3644
 VGN  O2    O  OH1   0  -0.584   2.8470   2.9356  -1.1620
 VGN  C13   C  CR16  0  -0.295  -2.9115  -1.2839  -0.2782
 VGN  C5    C  C     0   0.587   3.6276   1.9245  -0.8262
 VGN  C2    C  CR16  0  -0.342   1.4870   0.7730  -0.3517
 VGN  C21   C  CR16  0  -0.266  -7.8539   0.0861   0.0334
 VGN  C23   C  CR6   0   0.082  -0.7575  -0.2333   0.0584
 VGN  C20   C  CR16  0  -0.240  -7.1271   0.7798   0.9923
 VGN  N10   N  NH1   0  -0.759   4.9334  -0.4878   0.0366
 VGN  C1    C  CH3   0  -0.787   7.2374  -1.1134   0.2982
 VGN  C14   C  C     0   0.517   5.7820  -1.4868   0.4167
 VGN  O15   O  O     0  -0.461   5.4259  -2.5703   0.8407
 VGN  HB    H  HCR6  0   0.295   3.2373  -2.4382   0.8019
 VGN  HG    H  HCR6  0   0.267   0.8305  -2.3138   0.8125
 VGN  H12   H  HCR6  0   0.257  -3.2891   1.9453   0.6416
 VGN  H13   H  HCR6  0   0.257  -3.4753  -2.1727  -0.5318
 VGN  H19   H  HCR6  0   0.255  -5.2876  -1.3078  -1.6746
 VGN  H21   H  HCR6  0   0.258  -8.9351   0.1345   0.0282
 VGN  H9    H  HCR6  0   0.257  -1.0469  -2.2769  -0.5523
 VGN  H18   H  HCR6  0   0.254  -5.1907   1.2456   1.7679
 VGN  H8    H  HCR6  0   0.257  -0.8614   1.8270   0.6730
 VGN  H20   H  HCR6  0   0.258  -7.6406   1.3643   1.7446
 VGN  H10   H  HNH1  0   0.431   5.3596   0.3688  -0.3009
 VGN  H2    H  HCR6  0   0.273   0.9874   1.6682  -0.6940
 VGN  HA    H  HOH1  0   0.494   3.3869   3.6844  -1.4568
 VGN  H11C  H  HCH3  0   0.279   7.5894  -0.7437   1.2631
 VGN  H12C  H  HCH3  0   0.271   7.8244  -1.9938   0.0465
 VGN  H13C  H  HCH3  0   0.256   7.4262  -0.3398  -0.4440
 VGN  H22   H  HCR6  0   0.258  -7.7385  -1.2078  -1.6756

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
 VGN  CB   CG    aromatic  1.380  0.020  1.380
 VGN  CB   C6    aromatic  1.399  0.020  1.399
 VGN  CG   C3    aromatic  1.395  0.020  1.395
 VGN  C16  C17   single    1.476  0.020  1.476
 VGN  C16  C12   aromatic  1.396  0.020  1.396
 VGN  C16  C13   aromatic  1.396  0.020  1.396
 VGN  O1   C5    double    1.216  0.020  1.216
 VGN  C22  C19   aromatic  1.387  0.020  1.387
 VGN  C22  C21   aromatic  1.389  0.020  1.389
 VGN  C9   C13   aromatic  1.384  0.020  1.384
 VGN  C9   C23   aromatic  1.395  0.020  1.395
 VGN  C19  C17   aromatic  1.397  0.020  1.397
 VGN  C17  C18   aromatic  1.396  0.020  1.396
 VGN  C8   C12   aromatic  1.385  0.020  1.385
 VGN  C8   C23   aromatic  1.395  0.020  1.395
 VGN  C18  C20   aromatic  1.387  0.020  1.387
 VGN  C6   C4    aromatic  1.416  0.020  1.416
 VGN  C6   N10   single    1.386  0.020  1.386
 VGN  C3   C2    aromatic  1.386  0.020  1.386
 VGN  C3   C23   single    1.474  0.020  1.474
 VGN  C4   C5    single    1.481  0.020  1.481
 VGN  C4   C2    aromatic  1.396  0.020  1.396
 VGN  O2   C5    single    1.321  0.020  1.321
 VGN  C21  C20   aromatic  1.389  0.020  1.389
 VGN  N10  C14   single    1.365  0.020  1.365
 VGN  C1   C14   single    1.507  0.020  1.507
 VGN  C14  O15   double    1.217  0.020  1.217
 VGN  CB   HB    single    0.930  0.020  1.080
 VGN  CG   HG    single    0.930  0.020  1.080
 VGN  C12  H12   single    0.930  0.020  1.080
 VGN  C13  H13   single    0.930  0.020  1.080
 VGN  C22  H22   single    0.930  0.020  1.080
 VGN  C19  H19   single    0.930  0.020  1.080
 VGN  C21  H21   single    0.930  0.020  1.080
 VGN  C9   H9    single    0.930  0.020  1.080
 VGN  C18  H18   single    0.930  0.020  1.080
 VGN  C8   H8    single    0.930  0.020  1.080
 VGN  C20  H20   single    0.930  0.020  1.080
 VGN  N10  H10   single    0.860  0.020  1.020
 VGN  C2   H2    single    0.930  0.020  1.080
 VGN  O2   HA    single    0.850  0.020  0.980
 VGN  C1   H11C  single    0.970  0.020  1.090
 VGN  C1   H12C  single    0.970  0.020  1.090
 VGN  C1   H13C  single    0.970  0.020  1.090

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
 VGN  HB    CB   C6    120.09  3.000
 VGN  HB    CB   CG    118.95  3.000
 VGN  C6    CB   CG    120.95  3.000
 VGN  HG    CG   C3    119.96  3.000
 VGN  HG    CG   CB    118.08  3.000
 VGN  C3    CG   CB    121.96  3.000
 VGN  C13   C16  C12   117.80  3.000
 VGN  C13   C16  C17   121.03  3.000
 VGN  C12   C16  C17   121.18  3.000
 VGN  H22   C22  C21   120.10  3.000
 VGN  H22   C22  C19   119.65  3.000
 VGN  C21   C22  C19   120.24  3.000
 VGN  H9    C9   C23   120.04  3.000
 VGN  H9    C9   C13   118.89  3.000
 VGN  C23   C9   C13   121.06  3.000
 VGN  H19   C19  C17   119.84  3.000
 VGN  H19   C19  C22   119.32  3.000
 VGN  C17   C19  C22   120.82  3.000
 VGN  C18   C17  C19   118.38  3.000
 VGN  C18   C17  C16   120.86  3.000
 VGN  C19   C17  C16   120.76  3.000
 VGN  H8    C8   C23   120.05  3.000
 VGN  H8    C8   C12   118.90  3.000
 VGN  C23   C8   C12   121.05  3.000
 VGN  H12   C12  C8    118.86  3.000
 VGN  H12   C12  C16   120.02  3.000
 VGN  C8    C12  C16   121.11  3.000
 VGN  H18   C18  C20   119.31  3.000
 VGN  H18   C18  C17   119.86  3.000
 VGN  C20   C18  C17   120.81  3.000
 VGN  N10   C6   C4    119.46  3.000
 VGN  N10   C6   CB    122.60  3.000
 VGN  C4    C6   CB    117.94  3.000
 VGN  C23   C3   C2    121.33  3.000
 VGN  C23   C3   CG    121.48  3.000
 VGN  C2    C3   CG    117.20  3.000
 VGN  C2    C4   C5    118.81  3.000
 VGN  C2    C4   C6    119.52  3.000
 VGN  C5    C4   C6    121.67  3.000
 VGN  HA    O2   C5    109.85  3.000
 VGN  H13   C13  C9    118.88  3.000
 VGN  H13   C13  C16   120.00  3.000
 VGN  C9    C13  C16   121.11  3.000
 VGN  O2    C5   C4    113.49  3.000
 VGN  O2    C5   O1    121.78  3.000
 VGN  C4    C5   O1    124.73  3.000
 VGN  H2    C2   C4    118.95  3.000
 VGN  H2    C2   C3    118.61  3.000
 VGN  C4    C2   C3    122.43  3.000
 VGN  H21   C21  C20   120.25  3.000
 VGN  H21   C21  C22   120.27  3.000
 VGN  C20   C21  C22   119.49  3.000
 VGN  C3    C23  C8    121.19  3.000
 VGN  C3    C23  C9    120.94  3.000
 VGN  C8    C23  C9    117.88  3.000
 VGN  H20   C20  C21   120.09  3.000
 VGN  H20   C20  C18   119.65  3.000
 VGN  C21   C20  C18   120.25  3.000
 VGN  H10   N10  C14   116.72  3.000
 VGN  H10   N10  C6    113.49  3.000
 VGN  C14   N10  C6    129.79  3.000
 VGN  H13C  C1   H12C  108.90  3.000
 VGN  H13C  C1   H11C  107.82  3.000
 VGN  H12C  C1   H11C  107.74  3.000
 VGN  H13C  C1   C14   113.40  3.000
 VGN  H12C  C1   C14   109.80  3.000
 VGN  H11C  C1   C14   109.01  3.000
 VGN  O15   C14  C1    122.05  3.000
 VGN  O15   C14  N10   124.54  3.000
 VGN  C1    C14  N10   113.40  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
 VGN  CONST_01  C2    C3   CG   CB     0.00   0.0  0
 VGN  CONST_02  C23   C3   CG   CB   180.00   0.0  0
 VGN  CONST_03  C2    C4   C6   CB     0.00   0.0  0
 VGN  CONST_04  C4    C6   CB   CG     0.00   0.0  0
 VGN  CONST_05  C4    C2   C3   CG     0.00   0.0  0
 VGN  CONST_08  C22   C19  C17  C16  180.00   0.0  0
 VGN  CONST_09  C20   C18  C17  C16  180.00   0.0  0
 VGN  CONST_10  C23   C8   C12  C16    0.00   0.0  0
 VGN  CONST_11  C23   C9   C13  C16    0.00   0.0  0
 VGN  CONST_12  C18   C17  C19  C22    0.00   0.0  0
 VGN  CONST_13  C18   C20  C21  C22    0.00   0.0  0
 VGN  CONST_14  C17   C16  C13  C9   180.00   0.0  0
 VGN  CONST_15  C12   C16  C13  C9     0.00   0.0  0
 VGN  CONST_16  C12   C8   C23  C9     0.00   0.0  0
 VGN  CONST_18  C20   C21  C22  C19    0.00   0.0  0
 VGN  CONST_21  C20   C18  C17  C19    0.00   0.0  0
 VGN  CONST_22  C8    C12  C16  C17  180.00   0.0  0
 VGN  CONST_23  C21   C22  C19  C17    0.00   0.0  0
 VGN  CONST_24  C21   C20  C18  C17    0.00   0.0  0
 VGN  CONST_25  C13   C16  C12  C8     0.00   0.0  0
 VGN  CONST_26  C13   C9   C23  C8     0.00   0.0  0
 VGN  CONST_29  C3    C23  C8   C12  180.00   0.0  0
 VGN  CONST_31  C3    CG   CB   C6     0.00   0.0  0
 VGN  CONST_32  C3    C2   C4   C6     0.00   0.0  0
 VGN  CONST_33  C13   C9   C23  C3   180.00   0.0  0
 VGN  CONST_34  C23   C3   C2   C4   180.00   0.0  0
 VGN  CONST_35  C5    C4   C6   CB   180.00   0.0  0
 VGN  CONST_36  N10   C6   CB   CG   180.00   0.0  0
 VGN  CONST_37  C5    C4   C2   C3   180.00   0.0  0
 VGN  CONST_38  N10   C6   C4   C2   180.00   0.0  0
 VGN  CONST_39  H2    C2   C3   CG   180.00   0.0  0
 VGN  CONST_40  H19   C19  C17  C16    0.00   0.0  0
 VGN  CONST_41  H18   C18  C17  C16    0.00   0.0  0
 VGN  CONST_42  H8    C8   C12  C16  180.00   0.0  0
 VGN  CONST_43  H9    C9   C13  C16  180.00   0.0  0
 VGN  CONST_44  H20   C20  C21  C22  180.00   0.0  0
 VGN  CONST_45  H21   C21  C22  C19  180.00   0.0  0
 VGN  CONST_46  H12   C12  C16  C17    0.00   0.0  0
 VGN  CONST_47  H13   C13  C16  C17    0.00   0.0  0
 VGN  CONST_48  H22   C22  C19  C17  180.00   0.0  0
 VGN  CONST_49  HG    CG   CB   C6   180.00   0.0  0
 VGN  CONST_50  HB    CB   CG   C3   180.00   0.0  0
 VGN  CONST_51  C14   N10  C6   CB     0.00   0.0  0
 VGN  CONST_52  C14   N10  C6   C4   180.00   0.0  0
 VGN  CONST_53  H10   N10  C6   CB   180.00   0.0  0
 VGN  CONST_54  C1    C14  N10  C6   180.00   0.0  0
 VGN  CONST_55  O15   C14  N10  C6     0.00   0.0  0
 VGN  CONST_56  HA    O2   C5   C4   180.00   0.0  0
 VGN  Var_01    C6    C4   C5   O1     0.68  30.0  3
 VGN  Var_02    H11C  C1   C14  N10   94.59  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
 VGN  plan-1  CB   0.020
 VGN  plan-1  CG   0.020
 VGN  plan-1  C6   0.020
 VGN  plan-1  C3   0.020
 VGN  plan-1  C4   0.020
 VGN  plan-1  C5   0.020
 VGN  plan-1  C2   0.020
 VGN  plan-1  C23  0.020
 VGN  plan-1  N10  0.020
 VGN  plan-1  HB   0.020
 VGN  plan-1  HG   0.020
 VGN  plan-1  H2   0.020
 VGN  plan-2  C16  0.020
 VGN  plan-2  C9   0.020
 VGN  plan-2  C17  0.020
 VGN  plan-2  C8   0.020
 VGN  plan-2  C12  0.020
 VGN  plan-2  C3   0.020
 VGN  plan-2  C13  0.020
 VGN  plan-2  C23  0.020
 VGN  plan-2  H12  0.020
 VGN  plan-2  H13  0.020
 VGN  plan-2  H9   0.020
 VGN  plan-2  H8   0.020
 VGN  plan-3  C16  0.020
 VGN  plan-3  C22  0.020
 VGN  plan-3  C19  0.020
 VGN  plan-3  C17  0.020
 VGN  plan-3  C18  0.020
 VGN  plan-3  C21  0.020
 VGN  plan-3  C20  0.020
 VGN  plan-3  H19  0.020
 VGN  plan-3  H21  0.020
 VGN  plan-3  H18  0.020
 VGN  plan-3  H20  0.020
 VGN  plan-3  H22  0.020
 VGN  plan-4  C6   0.020
 VGN  plan-4  N10  0.020
 VGN  plan-4  C1   0.020
 VGN  plan-4  C14  0.020
 VGN  plan-4  O15  0.020
 VGN  plan-4  H10  0.020
 VGN  plan-5  O1   0.020
 VGN  plan-5  C4   0.020
 VGN  plan-5  O2   0.020
 VGN  plan-5  C5   0.020
 VGN  plan-5  HA   0.020

