# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:19:16 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  36  29  .  2021-08-06  2021-08-06  
;
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   5.9762  -1.3969  -0.3026
 AVE  C2    C   CR6    0   0.425   4.7923  -2.0493  -0.0043
 AVE  C3    C   CR16   0  -0.421   3.6636  -1.3249   0.3038
 AVE  C13   C   C      0   0.745   0.0797   0.9437   0.2497
 AVE  C15   C   CR6    0   0.283  -2.1713   0.7432  -0.6239
 AVE  C16   C   CR16   0  -0.274  -2.6527   2.0471  -0.5930
 AVE  C19   C   CR16   0  -0.355  -4.4594  -0.0560  -0.6526
 AVE  C20   C   CR6    0   0.302  -3.0990  -0.2958  -0.6414
 AVE  O28   O   O      0  -0.392   2.5194   1.6302   1.6497
 AVE  C30   C   CT     0   1.079  -2.4793  -2.2845   0.4219
 AVE  C5    C   CR6    0  -0.077   4.9082   0.7069   0.0308
 AVE  C6    C   CR16   0  -0.348   6.0422  -0.0203  -0.2970
 AVE  F11   F   F      0  -0.292   7.0562  -2.1126  -0.6007
 AVE  F34   F   F      0  -0.294   4.7589  -3.3803  -0.0176
 AVE  C4    C   CR6    0   0.004   3.7102   0.0665   0.3310
 AVE  N12   N   NH1    0  -0.737   1.3789   0.4909   0.0198
 AVE  O27   O   O      0  -0.456  -0.2246   1.6751   1.1614
 AVE  N14   N   NH1    0  -0.779  -0.7970   0.4643  -0.6747
 AVE  C17   C   CR16   0  -0.292  -4.0155   2.2910  -0.5700
 AVE  C18   C   CR6    0  -0.100  -4.9365   1.2488  -0.6080
 AVE  O26   O   OC    -1  -0.588  -6.7797   2.7169  -0.5332
 AVE  O25   O   O      0  -0.587  -7.1811   0.5288  -0.6925
 AVE  O29   O   O2     0  -0.521  -2.6287  -1.6025  -0.7222
 AVE  F32   F   F      0  -0.276  -1.9453  -3.4573   0.1215
 AVE  F33   F   F      0  -0.299  -1.6793  -1.6669   1.2933
 AVE  F31   F   F      0  -0.297  -3.6364  -2.4993   1.0491
 AVE  H3    H   HCR6   0   0.311   2.7487  -1.8529   0.5432
 AVE  H16   H   HCR6   0   0.272  -1.9560   2.8736  -0.6030
 AVE  H19   H   HCR6   0   0.270  -5.1549  -0.8832  -0.7011
 AVE  H6    H   HCR6   0   0.322   6.9709   0.4742  -0.5481
 AVE  HN12  H   HNH1   0   0.435   1.5353  -0.1040  -0.7814
 AVE  HN14  H   HNH1   0   0.417  -0.4900  -0.2360  -1.3334
 AVE  H17   H   HCR6   0   0.256  -4.3706   3.3120  -0.5428
 AVE  C9    C   C      0   0.532   2.4902   0.8277   0.7514
 AVE  CL10  CL  CL     0  -0.091   5.0124   2.4272  -0.0023
 AVE  C24   C   C      0   0.409  -6.4369   1.5234  -0.6112

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    1.332  0.020  1.332
 AVE  C3   C4    aromatic  1.392  0.020  1.392
 AVE  C3   H3    single    0.930  0.020  1.080
 AVE  C4   C9    single    1.498  0.020  1.498
 AVE  N12  C9    single    1.372  0.020  1.372
 AVE  C9   O28   double    1.205  0.020  1.205
 AVE  O27  C13   double    1.208  0.020  1.208
 AVE  N12  C13   single    1.395  0.020  1.395
 AVE  C13  N14   single    1.361  0.020  1.361
 AVE  N14  C15   single    1.403  0.020  1.403
 AVE  C16  C15   aromatic  1.390  0.020  1.390
 AVE  C15  C20   aromatic  1.393  0.020  1.393
 AVE  C16  C17   aromatic  1.385  0.020  1.385
 AVE  C16  H16   single    0.930  0.020  1.080
 AVE  C20  C19   aromatic  1.381  0.020  1.381
 AVE  C18  C19   aromatic  1.390  0.020  1.390
 AVE  C19  H19   single    0.930  0.020  1.080
 AVE  C20  O29   single    1.391  0.020  1.391
 AVE  C18  C24   single    1.525  0.020  1.525
 AVE  O25  C24   deloc     1.245  0.020  1.245
 AVE  C24  O26   deloc     1.244  0.020  1.244
 AVE  O29  C30   single    1.340  0.020  1.340
 AVE  F33  C30   single    1.334  0.020  1.334
 AVE  C30  F31   single    1.334  0.020  1.334
 AVE  C30  F32   single    1.323  0.020  1.323
 AVE  C5   CL10  single    1.724  0.020  1.724
 AVE  C5   C6    aromatic  1.386  0.020  1.386
 AVE  C5   C4    aromatic  1.391  0.020  1.391
 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  1.391  0.020  1.391
 AVE  C17  H17   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
 AVE  F11   C1   C6    119.98  3.000
 AVE  C6    C1   C2    120.72  3.000
 AVE  F11   C1   C2    119.30  3.000
 AVE  F34   C2   C3    120.52  3.000
 AVE  F34   C2   C1    119.37  3.000
 AVE  C3    C2   C1    120.11  3.000
 AVE  H3    C3   C4    120.74  3.000
 AVE  H3    C3   C2    119.06  3.000
 AVE  C4    C3   C2    120.19  3.000
 AVE  N14   C13  O27   124.31  3.000
 AVE  N14   C13  N12   111.94  3.000
 AVE  O27   C13  N12   123.75  3.000
 AVE  N14   C15  C20   120.24  3.000
 AVE  C20   C15  C16   117.98  3.000
 AVE  N14   C15  C16   121.75  3.000
 AVE  H16   C16  C17   119.99  3.000
 AVE  H16   C16  C15   119.59  3.000
 AVE  C17   C16  C15   120.42  3.000
 AVE  H19   C19  C18   119.90  3.000
 AVE  H19   C19  C20   120.05  3.000
 AVE  C18   C19  C20   120.05  3.000
 AVE  O29   C20  C19   119.70  3.000
 AVE  O29   C20  C15   118.44  3.000
 AVE  C19   C20  C15   121.77  3.000
 AVE  F31   C30  F33   106.71  3.000
 AVE  F31   C30  F32   108.31  3.000
 AVE  F33   C30  F32   108.46  3.000
 AVE  F32   C30  O29   107.59  3.000
 AVE  F31   C30  O29   112.75  3.000
 AVE  F33   C30  O29   112.88  3.000
 AVE  C4    C5   C6    120.93  3.000
 AVE  C4    C5   CL10  121.04  3.000
 AVE  C6    C5   CL10  118.00  3.000
 AVE  H6    C6   C5    121.16  3.000
 AVE  H6    C6   C1    119.79  3.000
 AVE  C5    C6   C1    119.06  3.000
 AVE  C5    C4   C9    121.86  3.000
 AVE  C5    C4   C3    118.99  3.000
 AVE  C9    C4   C3    119.07  3.000
 AVE  HN12  N12  C13   117.78  3.000
 AVE  HN12  N12  C9    116.23  3.000
 AVE  C13   N12  C9    125.92  3.000
 AVE  HN14  N14  C15   117.35  3.000
 AVE  HN14  N14  C13   119.45  3.000
 AVE  C15   N14  C13   122.43  3.000
 AVE  H17   C17  C18   119.37  3.000
 AVE  H17   C17  C16   119.34  3.000
 AVE  C18   C17  C16   121.28  3.000
 AVE  C17   C18  C24   121.09  3.000
 AVE  C17   C18  C19   118.47  3.000
 AVE  C24   C18  C19   120.43  3.000
 AVE  C30   O29  C20   117.78  3.000
 AVE  N12   C9   C4    112.65  3.000
 AVE  N12   C9   O28   125.48  3.000
 AVE  C4    C9   O28   121.86  3.000
 AVE  O25   C24  O26   127.29  3.000
 AVE  O26   C24  C18   116.33  3.000
 AVE  O25   C24  C18   116.38  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  O27   C13  N12  C9     0.00   0.0  0
 AVE  CONST_40  O28   C9   N12  C13    0.00   0.0  0
 AVE  CONST_41  N14   C13  N12  C9   180.00   0.0  0
 AVE  Var_01    N12   C9   C4   C3   -54.37  30.0  2
 AVE  Var_02    O25   C24  C18  C19   -1.91  30.0  2
 AVE  Var_03    F33   C30  O29  C20  -56.39  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  C24   0.020

