# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:15:16 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
#
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
 866  866  5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide  ligand  58  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_866
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
 866  C1    C   CH3   0  -0.651  -4.9922   2.1972   1.5257
 866  C2    C   CH2   0  -0.342  -4.1361   0.9455   1.5986
 866  N1    N   NT    0  -0.421  -3.5315   0.5765   0.3178
 866  C3    C   CH2   0  -0.379  -2.3837   1.3575  -0.1283
 866  C4    C   CT    0   0.025  -1.0015   0.6749  -0.1853
 866  O1    O   OH1   0  -0.698  -0.9151  -0.3213  -1.1603
 866  C5    C   CH2   0  -0.311  -0.0049   1.7990  -0.5500
 866  N2    N   NH1   0  -0.661   1.2968   1.3171  -0.9141
 866  C6    C   C     0   0.550   2.3967   1.4675  -0.1452
 866  O2    O   O     0  -0.513   2.3925   2.1392   0.8863
 866  C7    C   CR5   0  -0.336   3.6030   0.7956  -0.6075
 866  C8    C   CR15  0  -0.064   3.8219  -0.0975  -1.6818
 866  N3    N   N     0  -0.287   5.0488  -0.5382  -1.7177
 866  N4    N   NR5   0  -0.451   5.6728   0.0648  -0.6729
 866  C9    C   CR5   0   0.605   4.8415   0.8630   0.0331
 866  N5    N   NH2   0  -0.846   5.2303   1.5827   1.1114
 866  C10   C   CR6   0   0.302   7.0236  -0.2333  -0.3982
 866  C11   C   CR16  0  -0.256   7.4304  -1.5618  -0.3502
 866  C12   C   CR16  0  -0.409   8.7561  -1.8721  -0.0965
 866  C13   C   CR6   0   0.533   9.6508  -0.8408   0.1203
 866  F1    F   F     0  -0.310  10.9321  -1.1382   0.3771
 866  C14   C   CR16  0  -0.406   9.2677   0.4853   0.0793
 866  C15   C   CR16  0  -0.276   7.9423   0.7890  -0.1938
 866  C16   C   CT    0   1.038  -0.6376   0.0251   1.1550
 866  F2    F   F     0  -0.305  -1.4854  -0.9557   1.4843
 866  F3    F   F     0  -0.304   0.5806  -0.5227   1.1375
 866  F4    F   F     0  -0.314  -0.6557   0.9139   2.1606
 866  C17   C   C     0   0.536  -4.0669  -0.3165  -0.5176
 866  O3    O   O     0  -0.490  -3.5340  -0.6686  -1.5679
 866  C18   C   CR6   0   0.088  -5.4107  -0.8913  -0.1806
 866  C19   C   CR6   0  -0.082  -5.5455  -2.0474   0.5783
 866  CL1   CL  CL    0  -0.089  -4.1320  -2.7660   1.2629
 866  C20   C   CR16  0  -0.193  -6.7816  -2.6260   0.8105
 866  C21   C   CR16  0  -0.273  -7.9110  -2.0417   0.2591
 866  C22   C   CR16  0  -0.193  -7.8105  -0.8982  -0.5178
 866  C23   C   CR6   0  -0.091  -6.5610  -0.3426  -0.7355
 866  CL2   CL  CL    0  -0.090  -6.4232   1.0667  -1.7284
 866  H1    H   HCH3  0   0.237  -4.4247   3.0521   1.1560
 866  H1A   H   HCH3  0   0.229  -5.8572   2.0594   0.8793
 866  H1B   H   HCH3  0   0.246  -5.3521   2.4479   2.5229
 866  H2    H   HCH2  0   0.268  -3.3260   1.0926   2.3116
 866  H2A   H   HCH2  0   0.272  -4.7167   0.1074   1.9774
 866  H3    H   HCH2  0   0.300  -2.5871   1.7428  -1.1309
 866  H3A   H   HCH2  0   0.296  -2.3249   2.2306   0.5212
 866  HO1   H   HOH1  0   0.469  -1.8146  -0.5179  -1.4897
 866  H5    H   HCH2  0   0.274  -0.4322   2.3326  -1.4025
 866  H5A   H   HCH2  0   0.273   0.0968   2.5237   0.2554
 866  HN2   H   HNH1  0   0.399   1.3503   0.7545  -1.7470
 866  H8    H   HCR5  0   0.266   3.1174  -0.4330  -2.4293
 866  HN5   H   HNH2  0   0.404   4.4614   1.9578   1.6457
 866  HN5A  H   HNH2  0   0.399   5.9808   1.2129   1.6750
 866  H11   H   HCR6  0   0.284   6.7127  -2.3544  -0.5106
 866  H12   H   HCR6  0   0.290   9.0833  -2.9024  -0.0562
 866  H14   H   HCR6  0   0.290   9.9909   1.2732   0.2411
 866  H15   H   HCR6  0   0.293   7.6363   1.8247  -0.2561
 866  H20   H   HCR6  0   0.293  -6.8603  -3.5214   1.4108
 866  H21   H   HCR6  0   0.287  -8.8815  -2.4852   0.4333
 866  H22   H   HCR6  0   0.294  -8.6912  -0.4485  -0.9542

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
 866  C1   C2    single    1.518  0.020  1.518
 866  C2   N1    single    1.464  0.020  1.464
 866  N1   C3    single    1.458  0.020  1.458
 866  N1   C17   single    1.335  0.020  1.335
 866  C3   C4    single    1.543  0.020  1.543
 866  C4   O1    single    1.397  0.020  1.397
 866  C4   C5    single    1.546  0.020  1.546
 866  C4   C16   single    1.533  0.020  1.533
 866  C5   N2    single    1.435  0.020  1.435
 866  N2   C6    single    1.350  0.020  1.350
 866  C6   O2    double    1.231  0.020  1.231
 866  C6   C7    single    1.456  0.020  1.456
 866  C7   C8    aromatic  1.414  0.020  1.414
 866  C7   C9    aromatic  1.396  0.020  1.396
 866  C8   N3    aromatic  1.304  0.020  1.304
 866  N3   N4    aromatic  1.358  0.020  1.358
 866  N4   C9    aromatic  1.352  0.020  1.352
 866  N4   C10   single    1.410  0.020  1.410
 866  C9   N5    single    1.353  0.020  1.353
 866  C10  C11   aromatic  1.390  0.020  1.390
 866  C10  C15   aromatic  1.390  0.020  1.390
 866  C11  C12   aromatic  1.385  0.020  1.385
 866  C12  C13   aromatic  1.382  0.020  1.382
 866  C13  F1    single    1.340  0.020  1.340
 866  C13  C14   aromatic  1.381  0.020  1.381
 866  C14  C15   aromatic  1.387  0.020  1.387
 866  C16  F2    single    1.338  0.020  1.338
 866  C16  F3    single    1.336  0.020  1.336
 866  C16  F4    single    1.342  0.020  1.342
 866  C17  O3    double    1.229  0.020  1.229
 866  C17  C18   single    1.500  0.020  1.500
 866  C18  C19   aromatic  1.389  0.020  1.389
 866  C18  C23   aromatic  1.390  0.020  1.390
 866  C19  CL1   single    1.727  0.020  1.727
 866  C19  C20   aromatic  1.384  0.020  1.384
 866  C20  C21   aromatic  1.386  0.020  1.386
 866  C21  C22   aromatic  1.386  0.020  1.386
 866  C22  C23   aromatic  1.385  0.020  1.385
 866  C23  CL2   single    1.729  0.020  1.729
 866  C1   H1    single    0.970  0.020  1.090
 866  C1   H1A   single    0.970  0.020  1.090
 866  C1   H1B   single    0.970  0.020  1.090
 866  C2   H2    single    0.970  0.020  1.090
 866  C2   H2A   single    0.970  0.020  1.090
 866  C3   H3    single    0.970  0.020  1.090
 866  C3   H3A   single    0.970  0.020  1.090
 866  O1   HO1   single    0.850  0.020  0.980
 866  C5   H5    single    0.970  0.020  1.090
 866  C5   H5A   single    0.970  0.020  1.090
 866  N2   HN2   single    0.860  0.020  1.020
 866  C8   H8    single    0.930  0.020  1.080
 866  N5   HN5   single    0.890  0.020  1.040
 866  N5   HN5A  single    0.890  0.020  1.040
 866  C11  H11   single    0.930  0.020  1.080
 866  C12  H12   single    0.930  0.020  1.080
 866  C14  H14   single    0.930  0.020  1.080
 866  C15  H15   single    0.930  0.020  1.080
 866  C20  H20   single    0.930  0.020  1.080
 866  C21  H21   single    0.930  0.020  1.080
 866  C22  H22   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
 866  H1B   C1   H1A  108.07  3.000
 866  H1B   C1   H1   107.57  3.000
 866  H1A   C1   H1   108.14  3.000
 866  H1B   C1   C2   109.39  3.000
 866  H1A   C1   C2   111.86  3.000
 866  H1    C1   C2   111.66  3.000
 866  H2A   C2   H2   105.85  3.000
 866  H2A   C2   N1   109.32  3.000
 866  H2    C2   N1   107.44  3.000
 866  H2A   C2   C1   110.55  3.000
 866  H2    C2   C1   109.85  3.000
 866  N1    C2   C1   113.50  3.000
 866  C17   N1   C3   118.85  3.000
 866  C17   N1   C2   123.41  3.000
 866  C3    N1   C2   117.24  3.000
 866  H3A   C3   H3   105.92  3.000
 866  H3A   C3   C4   109.16  3.000
 866  H3    C3   C4   106.79  3.000
 866  H3A   C3   N1   106.81  3.000
 866  H3    C3   N1   108.84  3.000
 866  C4    C3   N1   118.66  3.000
 866  C16   C4   C5   111.19  3.000
 866  C16   C4   O1   107.05  3.000
 866  C5    C4   O1   108.31  3.000
 866  C16   C4   C3   111.58  3.000
 866  C5    C4   C3   105.34  3.000
 866  O1    C4   C3   113.38  3.000
 866  HO1   O1   C4   108.76  3.000
 866  H5A   C5   H5   106.79  3.000
 866  H5A   C5   N2   109.06  3.000
 866  H5    C5   N2   108.71  3.000
 866  H5A   C5   C4   111.71  3.000
 866  H5    C5   C4   106.68  3.000
 866  N2    C5   C4   113.61  3.000
 866  HN2   N2   C6   119.36  3.000
 866  HN2   N2   C5   116.47  3.000
 866  C6    N2   C5   123.84  3.000
 866  C7    C6   O2   121.38  3.000
 866  C7    C6   N2   116.27  3.000
 866  O2    C6   N2   122.36  3.000
 866  C9    C7   C8   104.00  3.000
 866  C9    C7   C6   124.54  3.000
 866  C8    C7   C6   131.37  3.000
 866  H8    C8   N3   119.29  3.000
 866  H8    C8   C7   128.37  3.000
 866  N3    C8   C7   112.33  3.000
 866  N4    N3   C8   105.13  3.000
 866  C10   N4   C9   127.75  3.000
 866  C10   N4   N3   119.74  3.000
 866  C9    N4   N3   112.43  3.000
 866  N5    C9   N4   123.61  3.000
 866  N5    C9   C7   130.25  3.000
 866  N4    C9   C7   106.10  3.000
 866  HN5A  N5   HN5  114.05  3.000
 866  HN5A  N5   C9   117.64  3.000
 866  HN5   N5   C9   113.63  3.000
 866  C15   C10  C11  120.30  3.000
 866  C15   C10  N4   120.42  3.000
 866  C11   C10  N4   119.28  3.000
 866  H11   C11  C12  119.88  3.000
 866  H11   C11  C10  120.08  3.000
 866  C12   C11  C10  120.04  3.000
 866  H12   C12  C13  120.59  3.000
 866  H12   C12  C11  120.65  3.000
 866  C13   C12  C11  118.75  3.000
 866  C14   C13  F1   118.95  3.000
 866  C14   C13  C12  122.15  3.000
 866  F1    C13  C12  118.90  3.000
 866  H14   C14  C15  120.59  3.000
 866  H14   C14  C13  120.64  3.000
 866  C15   C14  C13  118.77  3.000
 866  H15   C15  C14  119.43  3.000
 866  H15   C15  C10  120.60  3.000
 866  C14   C15  C10  119.98  3.000
 866  F4    C16  F3   107.08  3.000
 866  F4    C16  F2   107.02  3.000
 866  F3    C16  F2   106.29  3.000
 866  F4    C16  C4   111.78  3.000
 866  F3    C16  C4   112.25  3.000
 866  F2    C16  C4   112.06  3.000
 866  C18   C17  O3   118.07  3.000
 866  C18   C17  N1   118.36  3.000
 866  O3    C17  N1   123.54  3.000
 866  C23   C18  C19  117.79  3.000
 866  C23   C18  C17  120.03  3.000
 866  C19   C18  C17  121.90  3.000
 866  C20   C19  CL1  119.36  3.000
 866  C20   C19  C18  121.73  3.000
 866  CL1   C19  C18  118.90  3.000
 866  H20   C20  C21  120.72  3.000
 866  H20   C20  C19  120.29  3.000
 866  C21   C20  C19  118.99  3.000
 866  H21   C21  C22  119.59  3.000
 866  H21   C21  C20  119.63  3.000
 866  C22   C21  C20  120.77  3.000
 866  H22   C22  C23  120.32  3.000
 866  H22   C22  C21  120.69  3.000
 866  C23   C22  C21  118.99  3.000
 866  CL2   C23  C22  119.28  3.000
 866  CL2   C23  C18  119.01  3.000
 866  C22   C23  C18  121.71  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
 866  CONST_01  N4   N3   C8   C7      0.00   0.0  0
 866  CONST_02  N3   N4   C9   C7      0.00   0.0  0
 866  CONST_03  C10  N4   C9   C7    180.00   0.0  0
 866  CONST_04  N4   C9   C7   C8      0.00   0.0  0
 866  CONST_05  C9   N4   N3   C8      0.00   0.0  0
 866  CONST_06  C10  N4   N3   C8    180.00   0.0  0
 866  CONST_07  C9   C7   C8   N3      0.00   0.0  0
 866  CONST_10  C12  C11  C10  N4    180.00   0.0  0
 866  CONST_11  C14  C15  C10  N4    180.00   0.0  0
 866  CONST_14  C13  C12  C11  C10     0.00   0.0  0
 866  CONST_15  C13  C14  C15  C10     0.00   0.0  0
 866  CONST_16  C14  C15  C10  C11     0.00   0.0  0
 866  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 866  CONST_18  C15  C10  C11  C12     0.00   0.0  0
 866  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 866  CONST_20  C21  C20  C19  C18     0.00   0.0  0
 866  CONST_21  C21  C22  C23  C18     0.00   0.0  0
 866  CONST_22  C22  C23  C18  C19     0.00   0.0  0
 866  CONST_23  C22  C21  C20  C19     0.00   0.0  0
 866  CONST_24  C23  C18  C19  C20     0.00   0.0  0
 866  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 866  CONST_26  N3   C8   C7   C6    180.00   0.0  0
 866  CONST_27  N4   C9   C7   C6    180.00   0.0  0
 866  CONST_28  N5   C9   C7   C8    180.00   0.0  0
 866  CONST_29  N5   C9   N4   N3    180.00   0.0  0
 866  CONST_30  C10  N4   C9   N5      0.00   0.0  0
 866  CONST_31  F1   C13  C12  C11   180.00   0.0  0
 866  CONST_32  C15  C14  C13  F1    180.00   0.0  0
 866  CONST_33  C20  C19  C18  C17   180.00   0.0  0
 866  CONST_34  C22  C23  C18  C17   180.00   0.0  0
 866  CONST_35  CL2  C23  C18  C19   180.00   0.0  0
 866  CONST_36  C23  C18  C19  CL1   180.00   0.0  0
 866  CONST_37  C21  C20  C19  CL1   180.00   0.0  0
 866  CONST_38  CL2  C23  C22  C21   180.00   0.0  0
 866  CONST_39  H8   C8   N3   N4    180.00   0.0  0
 866  CONST_40  H11  C11  C10  N4      0.00   0.0  0
 866  CONST_41  H15  C15  C10  N4      0.00   0.0  0
 866  CONST_42  H12  C12  C11  C10   180.00   0.0  0
 866  CONST_43  H14  C14  C15  C10   180.00   0.0  0
 866  CONST_44  H20  C20  C19  C18   180.00   0.0  0
 866  CONST_45  H22  C22  C23  C18   180.00   0.0  0
 866  CONST_46  H21  C21  C20  C19   180.00   0.0  0
 866  CONST_49  C18  C17  N1   C2      0.00   0.0  0
 866  CONST_50  C18  C17  N1   C3    180.00   0.0  0
 866  CONST_51  C7   C6   N2   C5    180.00   0.0  0
 866  CONST_52  HN2  N2   C6   C7      0.00   0.0  0
 866  CONST_53  O3   C17  N1   C2    180.00   0.0  0
 866  CONST_54  O3   C17  N1   C3      0.00   0.0  0
 866  CONST_55  O2   C6   N2   C5      0.00   0.0  0
 866  Var_01    C19  C18  C17  N1    -90.20  30.0  2
 866  Var_02    C8   C7   C6   N2     -6.00  30.0  2
 866  Var_03    C3   N1   C2   C1     76.16  30.0  3
 866  Var_04    C4   C3   N1   C2    112.18  30.0  3
 866  Var_05    C6   N2   C5   C4   -109.07  30.0  3
 866  Var_06    H1   C1   C2   N1    -57.25  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 866  chir_01  C4  O1  C5  C16  positiv

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
 866  plan-1  C6    0.020
 866  plan-1  C7    0.020
 866  plan-1  C8    0.020
 866  plan-1  N3    0.020
 866  plan-1  N4    0.020
 866  plan-1  C9    0.020
 866  plan-1  N5    0.020
 866  plan-1  C10   0.020
 866  plan-1  H8    0.020
 866  plan-2  N4    0.020
 866  plan-2  C10   0.020
 866  plan-2  C11   0.020
 866  plan-2  C12   0.020
 866  plan-2  C13   0.020
 866  plan-2  F1    0.020
 866  plan-2  C14   0.020
 866  plan-2  C15   0.020
 866  plan-2  H11   0.020
 866  plan-2  H12   0.020
 866  plan-2  H14   0.020
 866  plan-2  H15   0.020
 866  plan-3  C17   0.020
 866  plan-3  C18   0.020
 866  plan-3  C19   0.020
 866  plan-3  CL1   0.020
 866  plan-3  C20   0.020
 866  plan-3  C21   0.020
 866  plan-3  C22   0.020
 866  plan-3  C23   0.020
 866  plan-3  CL2   0.020
 866  plan-3  H20   0.020
 866  plan-3  H21   0.020
 866  plan-3  H22   0.020
 866  plan-4  C5    0.020
 866  plan-4  N2    0.020
 866  plan-4  C6    0.020
 866  plan-4  O2    0.020
 866  plan-4  C7    0.020
 866  plan-4  HN2   0.020
 866  plan-5  C2    0.020
 866  plan-5  N1    0.020
 866  plan-5  C3    0.020
 866  plan-5  C17   0.020
 866  plan-5  O3    0.020
 866  plan-5  C18   0.020
 866  plan-6  C9    0.020
 866  plan-6  N5    0.020
 866  plan-6  HN5   0.020
 866  plan-6  HN5A  0.020

