# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:59:55 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1
#
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
 LZ9  LZ9  4-{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide  ligand  37  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ9
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
 LZ9  F1   F  F     0  -0.317  33.7296  10.2271  66.3971
 LZ9  C2   C  CR6   0   0.511  32.7710   9.3246  66.1272
 LZ9  C3   C  CR16  0  -0.397  32.7862   8.1089  66.7828
 LZ9  C4   C  CR16  0  -0.338  31.7942   7.1875  66.4983
 LZ9  C5   C  CR6   0   0.379  30.7916   7.4695  65.5676
 LZ9  N6   N  NH1   0  -0.757  29.8386   6.4694  65.3534
 LZ9  C7   C  C     0   0.555  28.7826   6.4615  64.5133
 LZ9  O8   O  O     0  -0.481  28.4667   7.3832  63.7704
 LZ9  C9   C  CR5   0   0.069  27.9912   5.2210  64.5395
 LZ9  N10  N  N     0  -0.271  28.2976   4.1982  65.3243
 LZ9  N11  N  NR15  0  -0.405  27.3895   3.2891  65.0766
 LZ9  C12  C  CR15  0   0.002  26.4790   3.6594  64.1539
 LZ9  C13  C  CR5   0   0.135  26.8415   4.9343  63.7709
 LZ9  N14  N  NH1   0  -0.710  26.2620   5.7933  62.8504
 LZ9  C15  C  C     0   0.519  25.1628   5.5205  62.1225
 LZ9  O16  O  O     0  -0.439  24.5249   4.4895  62.2101
 LZ9  C17  C  CR6   0  -0.482  24.7746   6.6136  61.1747
 LZ9  C18  C  CR6   0   0.571  23.5906   7.3160  61.3398
 LZ9  F19  F  F     0  -0.294  22.8487   7.0438  62.4173
 LZ9  C20  C  CR16  0  -0.419  23.1710   8.2876  60.4554
 LZ9  C21  C  CR16  0  -0.224  23.9656   8.5578  59.3496
 LZ9  C22  C  CR16  0  -0.416  25.1547   7.8762  59.1355
 LZ9  C23  C  CR6   0   0.587  25.5324   6.9191  60.0552
 LZ9  F24  F  F     0  -0.296  26.6687   6.2392  59.8642
 LZ9  C25  C  CR16  0  -0.300  30.7992   8.7060  64.9203
 LZ9  C26  C  CR16  0  -0.400  31.7941   9.6320  65.2041
 LZ9  H3   H  HCR6  0   0.285  33.5586   7.8790  67.5049
 LZ9  H26  H  HCR6  0   0.283  31.7974  10.5900  64.7010
 LZ9  H4   H  HCR6  0   0.283  31.8022   6.2326  67.0099
 LZ9  H6   H  HNH1  0   0.426  29.9633   5.6286  65.9014
 LZ9  H25  H  HCR6  0   0.292  30.0419   8.9617  64.1981
 LZ9  H12  H  HCR5  0   0.311  25.6795   3.0079  63.8536
 LZ9  H20  H  HCR6  0   0.293  22.2457   8.8206  60.6258
 LZ9  H21  H  HCR6  0   0.289  23.6514   9.3126  58.6422
 LZ9  H22  H  HCR6  0   0.293  25.7738   8.0808  58.2727
 LZ9  H11  H  HNR5  0   0.437  27.4172   2.4069  65.5651
 LZ9  H14  H  HNH1  0   0.427  26.7074   6.6972  62.7642

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
 LZ9  F1   C2   single    1.344  0.020  1.344
 LZ9  C2   C3   aromatic  1.381  0.020  1.381
 LZ9  C2   C26  aromatic  1.379  0.020  1.379
 LZ9  C3   C4   aromatic  1.383  0.020  1.383
 LZ9  C4   C5   aromatic  1.397  0.020  1.397
 LZ9  C5   N6   single    1.398  0.020  1.398
 LZ9  C5   C25  aromatic  1.396  0.020  1.396
 LZ9  N6   C7   single    1.349  0.020  1.349
 LZ9  C7   O8   double    1.225  0.020  1.225
 LZ9  C7   C9   single    1.472  0.020  1.472
 LZ9  C9   N10  aromatic  1.325  0.020  1.325
 LZ9  C9   C13  aromatic  1.412  0.020  1.412
 LZ9  N10  N11  aromatic  1.309  0.020  1.309
 LZ9  N11  C12  aromatic  1.348  0.020  1.348
 LZ9  C12  C13  aromatic  1.380  0.020  1.380
 LZ9  C13  N14  single    1.386  0.020  1.386
 LZ9  N14  C15  single    1.346  0.020  1.346
 LZ9  C15  O16  double    1.216  0.020  1.216
 LZ9  C15  C17  single    1.498  0.020  1.498
 LZ9  C17  C18  aromatic  1.386  0.020  1.386
 LZ9  C17  C23  aromatic  1.386  0.020  1.386
 LZ9  C18  F19  single    1.336  0.020  1.336
 LZ9  C18  C20  aromatic  1.379  0.020  1.379
 LZ9  C20  C21  aromatic  1.388  0.020  1.388
 LZ9  C21  C22  aromatic  1.387  0.020  1.387
 LZ9  C22  C23  aromatic  1.380  0.020  1.380
 LZ9  C23  F24  single    1.338  0.020  1.338
 LZ9  C25  C26  aromatic  1.388  0.020  1.388
 LZ9  C3   H3   single    0.930  0.020  1.080
 LZ9  C26  H26  single    0.930  0.020  1.080
 LZ9  C4   H4   single    0.930  0.020  1.080
 LZ9  N6   H6   single    0.860  0.020  1.020
 LZ9  C25  H25  single    0.930  0.020  1.080
 LZ9  C12  H12  single    0.930  0.020  1.080
 LZ9  C20  H20  single    0.930  0.020  1.080
 LZ9  C21  H21  single    0.930  0.020  1.080
 LZ9  C22  H22  single    0.930  0.020  1.080
 LZ9  N11  H11  single    0.860  0.020  1.020
 LZ9  N14  H14  single    0.860  0.020  1.020

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
 LZ9  C26  C2   C3   121.46  3.000
 LZ9  C26  C2   F1   119.34  3.000
 LZ9  C3   C2   F1   119.20  3.000
 LZ9  H3   C3   C4   120.50  3.000
 LZ9  H3   C3   C2   120.77  3.000
 LZ9  C4   C3   C2   118.73  3.000
 LZ9  H4   C4   C5   119.86  3.000
 LZ9  H4   C4   C3   118.99  3.000
 LZ9  C5   C4   C3   121.15  3.000
 LZ9  C25  C5   N6   124.50  3.000
 LZ9  C25  C5   C4   118.95  3.000
 LZ9  N6   C5   C4   116.55  3.000
 LZ9  H6   N6   C7   115.41  3.000
 LZ9  H6   N6   C5   115.32  3.000
 LZ9  C7   N6   C5   129.27  3.000
 LZ9  C9   C7   O8   120.41  3.000
 LZ9  C9   C7   N6   114.49  3.000
 LZ9  O8   C7   N6   125.09  3.000
 LZ9  C13  C9   N10  110.72  3.000
 LZ9  C13  C9   C7   126.81  3.000
 LZ9  N10  C9   C7   122.47  3.000
 LZ9  N11  N10  C9   105.29  3.000
 LZ9  H11  N11  C12  126.17  3.000
 LZ9  H11  N11  N10  119.79  3.000
 LZ9  C12  N11  N10  114.04  3.000
 LZ9  H12  C12  C13  132.73  3.000
 LZ9  H12  C12  N11  121.83  3.000
 LZ9  C13  C12  N11  105.45  3.000
 LZ9  N14  C13  C12  130.33  3.000
 LZ9  N14  C13  C9   125.17  3.000
 LZ9  C12  C13  C9   104.51  3.000
 LZ9  H14  N14  C15  119.65  3.000
 LZ9  H14  N14  C13  115.23  3.000
 LZ9  C15  N14  C13  125.09  3.000
 LZ9  C17  C15  O16  121.91  3.000
 LZ9  C17  C15  N14  113.94  3.000
 LZ9  O16  C15  N14  124.16  3.000
 LZ9  C23  C17  C18  116.83  3.000
 LZ9  C23  C17  C15  122.02  3.000
 LZ9  C18  C17  C15  121.04  3.000
 LZ9  C20  C18  F19  119.45  3.000
 LZ9  C20  C18  C17  122.71  3.000
 LZ9  F19  C18  C17  117.84  3.000
 LZ9  H20  C20  C21  121.28  3.000
 LZ9  H20  C20  C18  120.44  3.000
 LZ9  C21  C20  C18  118.28  3.000
 LZ9  H21  C21  C22  119.42  3.000
 LZ9  H21  C21  C20  119.39  3.000
 LZ9  C22  C21  C20  121.19  3.000
 LZ9  H22  C22  C23  120.41  3.000
 LZ9  H22  C22  C21  121.39  3.000
 LZ9  C23  C22  C21  118.20  3.000
 LZ9  F24  C23  C22  119.32  3.000
 LZ9  F24  C23  C17  117.89  3.000
 LZ9  C22  C23  C17  122.79  3.000
 LZ9  H25  C25  C26  118.85  3.000
 LZ9  H25  C25  C5   121.16  3.000
 LZ9  C26  C25  C5   120.00  3.000
 LZ9  H26  C26  C25  119.84  3.000
 LZ9  H26  C26  C2   120.43  3.000
 LZ9  C25  C26  C2   119.73  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
 LZ9  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 LZ9  CONST_02  C5   C25  C26  C2      0.00   0.0  0
 LZ9  CONST_03  C25  C26  C2   C3      0.00   0.0  0
 LZ9  CONST_04  C25  C5   C4   C3      0.00   0.0  0
 LZ9  CONST_05  C26  C2   C3   C4      0.00   0.0  0
 LZ9  CONST_06  C26  C25  C5   C4      0.00   0.0  0
 LZ9  CONST_07  C12  N11  N10  C9      0.00   0.0  0
 LZ9  CONST_08  N11  C12  C13  C9      0.00   0.0  0
 LZ9  CONST_09  C12  C13  C9   N10     0.00   0.0  0
 LZ9  CONST_10  C13  C12  N11  N10     0.00   0.0  0
 LZ9  CONST_11  C13  C9   N10  N11     0.00   0.0  0
 LZ9  CONST_12  C21  C20  C18  C17     0.00   0.0  0
 LZ9  CONST_13  C21  C22  C23  C17     0.00   0.0  0
 LZ9  CONST_14  C22  C23  C17  C18     0.00   0.0  0
 LZ9  CONST_15  C22  C21  C20  C18     0.00   0.0  0
 LZ9  CONST_16  C23  C17  C18  C20     0.00   0.0  0
 LZ9  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 LZ9  CONST_18  C4   C3   C2   F1    180.00   0.0  0
 LZ9  CONST_19  C25  C26  C2   F1    180.00   0.0  0
 LZ9  CONST_20  N6   C5   C4   C3    180.00   0.0  0
 LZ9  CONST_21  C26  C25  C5   N6    180.00   0.0  0
 LZ9  CONST_22  N11  N10  C9   C7    180.00   0.0  0
 LZ9  CONST_23  C12  C13  C9   C7    180.00   0.0  0
 LZ9  CONST_24  N14  C13  C9   N10   180.00   0.0  0
 LZ9  CONST_25  N14  C13  C12  N11   180.00   0.0  0
 LZ9  CONST_26  C20  C18  C17  C15   180.00   0.0  0
 LZ9  CONST_27  C22  C23  C17  C15   180.00   0.0  0
 LZ9  CONST_28  F24  C23  C17  C18   180.00   0.0  0
 LZ9  CONST_29  C23  C17  C18  F19   180.00   0.0  0
 LZ9  CONST_30  C21  C20  C18  F19   180.00   0.0  0
 LZ9  CONST_31  F24  C23  C22  C21   180.00   0.0  0
 LZ9  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 LZ9  CONST_33  H25  C25  C26  C2    180.00   0.0  0
 LZ9  CONST_34  H26  C26  C2   C3    180.00   0.0  0
 LZ9  CONST_35  H3   C3   C4   C5    180.00   0.0  0
 LZ9  CONST_36  H11  N11  N10  C9    180.00   0.0  0
 LZ9  CONST_37  H12  C12  C13  C9    180.00   0.0  0
 LZ9  CONST_38  H20  C20  C18  C17   180.00   0.0  0
 LZ9  CONST_39  H22  C22  C23  C17   180.00   0.0  0
 LZ9  CONST_40  H21  C21  C20  C18   180.00   0.0  0
 LZ9  CONST_41  C9   C7   N6   C5    180.00   0.0  0
 LZ9  CONST_42  C17  C15  N14  C13   180.00   0.0  0
 LZ9  CONST_43  C7   N6   C5   C4    180.00   0.0  0
 LZ9  CONST_44  C25  C5   N6   C7      0.00   0.0  0
 LZ9  CONST_45  C15  N14  C13  C9    180.00   0.0  0
 LZ9  CONST_46  C15  N14  C13  C12     0.00   0.0  0
 LZ9  CONST_47  H6   N6   C5   C4      0.00   0.0  0
 LZ9  CONST_48  H14  N14  C13  C9      0.00   0.0  0
 LZ9  CONST_49  O8   C7   N6   C5      0.00   0.0  0
 LZ9  CONST_50  O16  C15  N14  C13     0.00   0.0  0
 LZ9  Var_01    N10  C9   C7   N6     -0.12  30.0  2
 LZ9  Var_02    C18  C17  C15  N14  -114.19  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
 LZ9  plan-1  C7   0.020
 LZ9  plan-1  C9   0.020
 LZ9  plan-1  N10  0.020
 LZ9  plan-1  N11  0.020
 LZ9  plan-1  C12  0.020
 LZ9  plan-1  C13  0.020
 LZ9  plan-1  N14  0.020
 LZ9  plan-1  H12  0.020
 LZ9  plan-1  H11  0.020
 LZ9  plan-2  F1   0.020
 LZ9  plan-2  C2   0.020
 LZ9  plan-2  C3   0.020
 LZ9  plan-2  C4   0.020
 LZ9  plan-2  C5   0.020
 LZ9  plan-2  N6   0.020
 LZ9  plan-2  C25  0.020
 LZ9  plan-2  C26  0.020
 LZ9  plan-2  H3   0.020
 LZ9  plan-2  H26  0.020
 LZ9  plan-2  H4   0.020
 LZ9  plan-2  H25  0.020
 LZ9  plan-3  C15  0.020
 LZ9  plan-3  C17  0.020
 LZ9  plan-3  C18  0.020
 LZ9  plan-3  F19  0.020
 LZ9  plan-3  C20  0.020
 LZ9  plan-3  C21  0.020
 LZ9  plan-3  C22  0.020
 LZ9  plan-3  C23  0.020
 LZ9  plan-3  F24  0.020
 LZ9  plan-3  H20  0.020
 LZ9  plan-3  H21  0.020
 LZ9  plan-3  H22  0.020
 LZ9  plan-4  C5   0.020
 LZ9  plan-4  N6   0.020
 LZ9  plan-4  C7   0.020
 LZ9  plan-4  O8   0.020
 LZ9  plan-4  C9   0.020
 LZ9  plan-4  H6   0.020
 LZ9  plan-5  C13  0.020
 LZ9  plan-5  N14  0.020
 LZ9  plan-5  C15  0.020
 LZ9  plan-5  O16  0.020
 LZ9  plan-5  C17  0.020
 LZ9  plan-5  H14  0.020

