# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:01:40 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)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
 AVE  AVE  '4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid'  ligand  37  29  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AVE
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
 AVE  C1    C   CR6   0   0.412   5.9218  -1.4394   0.4683
 AVE  C2    C   CR6   0   0.426   4.7322  -2.0697   0.1458
 AVE  C3    C   CR16  0  -0.424   3.6493  -1.3289  -0.2683
 AVE  C13   C   C     0   0.753   0.1443   1.0084  -0.5727
 AVE  C15   C   CR6   0   0.317  -2.1716   0.8153   0.1304
 AVE  C16   C   CR16  0  -0.275  -2.6307   2.1193  -0.0316
 AVE  C19   C   CR16  0  -0.316  -4.4679   0.0419   0.1307
 AVE  C20   C   CR6   0   0.298  -3.1149  -0.2117   0.1974
 AVE  O28   O   O     0  -0.388   2.6799   1.6000  -1.8229
 AVE  C30   C   CT    0   1.083  -2.4976  -2.2833  -0.6871
 AVE  C5    C   CR6   0  -0.076   4.9527   0.6738  -0.0561
 AVE  C6    C   CR16  0  -0.348   6.0396  -0.0694   0.3785
 AVE  F11   F   F     0  -0.291   6.9555  -2.1703   0.8739
 AVE  F34   F   F     0  -0.294   4.6485  -3.3950   0.2412
 AVE  C4    C   CR6   0   0.006   3.7480   0.0561  -0.3786
 AVE  N12   N   NH1   0  -0.740   1.4108   0.5401  -0.2373
 AVE  O27   O   O     0  -0.446  -0.0795   1.7510  -1.4967
 AVE  N14   N   NH1   0  -0.783  -0.8154   0.5192   0.2692
 AVE  C17   C   CR16  0  -0.258  -3.9850   2.3811  -0.1283
 AVE  C18   C   CR6   0  -0.088  -4.9143   1.3476  -0.0412
 AVE  O26   O   OH1   0  -0.591  -6.6902   2.8533  -0.2836
 AVE  O25   O   O     0  -0.433  -7.1974   0.6949  -0.0357
 AVE  O29   O   O2    0  -0.520  -2.6701  -1.5090   0.3994
 AVE  F32   F   F     0  -0.271  -2.0147  -3.4420  -0.2763
 AVE  F33   F   F     0  -0.294  -3.6371  -2.5072  -1.3395
 AVE  F31   F   F     0  -0.295  -1.6463  -1.7531  -1.5650
 AVE  H3    H   HCR6  0   0.311   2.7305  -1.8416  -0.5252
 AVE  H16   H   HCR6  0   0.289  -1.9281   2.9383  -0.0609
 AVE  H19   H   HCR6  0   0.292  -5.1743  -0.7728   0.2160
 AVE  H6    H   HCR6  0   0.323   6.9717   0.4087   0.6484
 AVE  HN12  H   HNH1  0   0.438   1.4962  -0.0344   0.5890
 AVE  HN14  H   HNH1  0   0.423  -0.5716  -0.2116   0.9220
 AVE  H17   H   HCR6  0   0.281  -4.3052   3.4058  -0.2507
 AVE  HO26  H   HOH1  0   0.491  -7.6527   2.9587  -0.3237
 AVE  C9    C   C     0   0.535   2.5781   0.8291  -0.9036
 AVE  CL10  CL  CL    0  -0.090   5.1233   2.3873  -0.1258
 AVE  C24   C   C     0   0.544  -6.3782   1.5781  -0.1165

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
 AVE  C1   C2    aromatic  1.384  0.020  1.384
 AVE  F11  C1    single    1.329  0.020  1.329
 AVE  C1   C6    aromatic  1.378  0.020  1.378
 AVE  C2   C3    aromatic  1.376  0.020  1.376
 AVE  F34  C2    single    1.331  0.020  1.331
 AVE  C3   C4    aromatic  1.393  0.020  1.393
 AVE  C3   H3    single    0.930  0.020  1.080
 AVE  C4   C9    single    1.497  0.020  1.497
 AVE  N12  C9    single    1.375  0.020  1.375
 AVE  C9   O28   double    1.204  0.020  1.204
 AVE  O27  C13   double    1.206  0.020  1.206
 AVE  N12  C13   single    1.391  0.020  1.391
 AVE  C13  N14   single    1.367  0.020  1.367
 AVE  N14  C15   single    1.395  0.020  1.395
 AVE  C16  C15   aromatic  1.392  0.020  1.392
 AVE  C15  C20   aromatic  1.396  0.020  1.396
 AVE  C16  C17   aromatic  1.383  0.020  1.383
 AVE  C16  H16   single    0.930  0.020  1.080
 AVE  C20  C19   aromatic  1.378  0.020  1.378
 AVE  C18  C19   aromatic  1.391  0.020  1.391
 AVE  C19  H19   single    0.930  0.020  1.080
 AVE  C20  O29   single    1.386  0.020  1.386
 AVE  C18  C24   single    1.484  0.020  1.484
 AVE  O25  C24   double    1.207  0.020  1.207
 AVE  C24  O26   single    1.323  0.020  1.323
 AVE  O29  C30   single    1.345  0.020  1.345
 AVE  F33  C30   single    1.332  0.020  1.332
 AVE  C30  F31   single    1.333  0.020  1.333
 AVE  C30  F32   single    1.321  0.020  1.321
 AVE  C5   CL10  single    1.723  0.020  1.723
 AVE  C5   C6    aromatic  1.387  0.020  1.387
 AVE  C5   C4    aromatic  1.392  0.020  1.392
 AVE  C6   H6    single    0.930  0.020  1.080
 AVE  N12  HN12  single    0.860  0.020  1.020
 AVE  N14  HN14  single    0.860  0.020  1.020
 AVE  C17  C18   aromatic  1.393  0.020  1.393
 AVE  C17  H17   single    0.930  0.020  1.080
 AVE  O26  HO26  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
 AVE  F11   C1   C6    120.00  3.000
 AVE  C6    C1   C2    120.73  3.000
 AVE  F11   C1   C2    119.27  3.000
 AVE  F34   C2   C3    120.53  3.000
 AVE  F34   C2   C1    119.38  3.000
 AVE  C3    C2   C1    120.09  3.000
 AVE  H3    C3   C4    120.80  3.000
 AVE  H3    C3   C2    118.96  3.000
 AVE  C4    C3   C2    120.23  3.000
 AVE  N14   C13  O27   124.17  3.000
 AVE  N14   C13  N12   111.72  3.000
 AVE  O27   C13  N12   124.10  3.000
 AVE  N14   C15  C20   119.73  3.000
 AVE  C20   C15  C16   118.16  3.000
 AVE  N14   C15  C16   122.08  3.000
 AVE  H16   C16  C17   119.47  3.000
 AVE  H16   C16  C15   119.95  3.000
 AVE  C17   C16  C15   120.57  3.000
 AVE  H19   C19  C18   120.49  3.000
 AVE  H19   C19  C20   119.91  3.000
 AVE  C18   C19  C20   119.60  3.000
 AVE  O29   C20  C19   119.62  3.000
 AVE  O29   C20  C15   118.60  3.000
 AVE  C19   C20  C15   121.71  3.000
 AVE  F31   C30  F33   106.90  3.000
 AVE  F31   C30  F32   108.68  3.000
 AVE  F33   C30  F32   108.52  3.000
 AVE  F32   C30  O29   107.50  3.000
 AVE  F31   C30  O29   112.64  3.000
 AVE  F33   C30  O29   112.50  3.000
 AVE  C4    C5   C6    120.88  3.000
 AVE  C4    C5   CL10  121.17  3.000
 AVE  C6    C5   CL10  117.90  3.000
 AVE  H6    C6   C5    121.12  3.000
 AVE  H6    C6   C1    119.79  3.000
 AVE  C5    C6   C1    119.09  3.000
 AVE  C5    C4   C9    121.90  3.000
 AVE  C5    C4   C3    118.97  3.000
 AVE  C9    C4   C3    119.06  3.000
 AVE  HN12  N12  C13   117.75  3.000
 AVE  HN12  N12  C9    116.37  3.000
 AVE  C13   N12  C9    125.83  3.000
 AVE  HN14  N14  C15   116.91  3.000
 AVE  HN14  N14  C13   119.18  3.000
 AVE  C15   N14  C13   123.04  3.000
 AVE  H17   C17  C18   120.87  3.000
 AVE  H17   C17  C16   118.54  3.000
 AVE  C18   C17  C16   120.58  3.000
 AVE  C17   C18  C24   122.68  3.000
 AVE  C17   C18  C19   119.36  3.000
 AVE  C24   C18  C19   117.96  3.000
 AVE  HO26  O26  C24   110.13  3.000
 AVE  C30   O29  C20   117.53  3.000
 AVE  N12   C9   C4    112.65  3.000
 AVE  N12   C9   O28   125.20  3.000
 AVE  C4    C9   O28   122.15  3.000
 AVE  O25   C24  O26   123.60  3.000
 AVE  O26   C24  C18   112.87  3.000
 AVE  O25   C24  C18   123.53  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
 AVE  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 AVE  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 AVE  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 AVE  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 AVE  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 AVE  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 AVE  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 AVE  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 AVE  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 AVE  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 AVE  CONST_11  C17   C16  C15  C20    0.00   0.0  0
 AVE  CONST_12  C17   C18  C19  C20    0.00   0.0  0
 AVE  CONST_13  CL10  C5   C6   C1   180.00   0.0  0
 AVE  CONST_14  C9    C4   C3   C2   180.00   0.0  0
 AVE  CONST_15  F11   C1   C2   C3   180.00   0.0  0
 AVE  CONST_16  CL10  C5   C4   C3   180.00   0.0  0
 AVE  CONST_17  C6    C5   C4   C9   180.00   0.0  0
 AVE  CONST_18  O29   C20  C15  C16  180.00   0.0  0
 AVE  CONST_19  C24   C18  C17  C16  180.00   0.0  0
 AVE  CONST_20  N14   C15  C20  C19  180.00   0.0  0
 AVE  CONST_21  C24   C18  C19  C20  180.00   0.0  0
 AVE  CONST_22  F11   C1   C6   C5   180.00   0.0  0
 AVE  CONST_23  F34   C2   C1   C6   180.00   0.0  0
 AVE  CONST_24  C4    C3   C2   F34  180.00   0.0  0
 AVE  CONST_25  C17   C16  C15  N14  180.00   0.0  0
 AVE  CONST_26  O29   C20  C19  C18  180.00   0.0  0
 AVE  CONST_27  H3    C3   C2   C1   180.00   0.0  0
 AVE  CONST_28  H6    C6   C1   C2   180.00   0.0  0
 AVE  CONST_29  H17   C17  C16  C15  180.00   0.0  0
 AVE  CONST_30  H19   C19  C20  C15  180.00   0.0  0
 AVE  CONST_31  H16   C16  C15  C20  180.00   0.0  0
 AVE  CONST_35  C4    C9   N12  C13  180.00   0.0  0
 AVE  CONST_36  O27   C13  N14  C15    0.00   0.0  0
 AVE  CONST_37  N12   C13  N14  C15  180.00   0.0  0
 AVE  CONST_38  HN12  N12  C9   C4     0.00   0.0  0
 AVE  CONST_39  HO26  O26  C24  C18  180.00   0.0  0
 AVE  CONST_40  O27   C13  N12  C9     0.00   0.0  0
 AVE  CONST_41  O28   C9   N12  C13    0.00   0.0  0
 AVE  CONST_42  N14   C13  N12  C9   180.00   0.0  0
 AVE  Var_01    N12   C9   C4   C3    52.18  30.0  2
 AVE  Var_02    O25   C24  C18  C19    0.05  30.0  2
 AVE  Var_03    F33   C30  O29  C20  -63.51  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
 AVE  plan-1  C1    0.020
 AVE  plan-1  C2    0.020
 AVE  plan-1  C3    0.020
 AVE  plan-1  C5    0.020
 AVE  plan-1  C6    0.020
 AVE  plan-1  F11   0.020
 AVE  plan-1  F34   0.020
 AVE  plan-1  C4    0.020
 AVE  plan-1  H3    0.020
 AVE  plan-1  H6    0.020
 AVE  plan-1  C9    0.020
 AVE  plan-1  CL10  0.020
 AVE  plan-2  C15   0.020
 AVE  plan-2  C16   0.020
 AVE  plan-2  C19   0.020
 AVE  plan-2  C20   0.020
 AVE  plan-2  N14   0.020
 AVE  plan-2  C17   0.020
 AVE  plan-2  C18   0.020
 AVE  plan-2  O29   0.020
 AVE  plan-2  H16   0.020
 AVE  plan-2  H19   0.020
 AVE  plan-2  H17   0.020
 AVE  plan-2  C24   0.020
 AVE  plan-3  C13   0.020
 AVE  plan-3  C15   0.020
 AVE  plan-3  O28   0.020
 AVE  plan-3  C4    0.020
 AVE  plan-3  N12   0.020
 AVE  plan-3  O27   0.020
 AVE  plan-3  N14   0.020
 AVE  plan-3  HN12  0.020
 AVE  plan-3  HN14  0.020
 AVE  plan-3  C9    0.020
 AVE  plan-4  C18   0.020
 AVE  plan-4  O26   0.020
 AVE  plan-4  O25   0.020
 AVE  plan-4  HO26  0.020
 AVE  plan-4  C24   0.020

