# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:59:13 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)butan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4
#
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
 842  842  N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)butan-2-yl]acetamide  ligand  67  35  .  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_842
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
 842  C1    C  CH3   0  -0.773   2.9185  -3.3003   1.5443
 842  C2    C  C     0   0.524   2.3884  -2.5782   0.3303
 842  N3    N  NH1   0  -0.638   1.9085  -1.3441   0.5625
 842  C4    C  CH1   0  -0.099   1.4029  -0.4369  -0.4483
 842  C5    C  CH1   0   0.004   0.1421  -0.9455  -1.1723
 842  C6    C  CH2   0  -0.275  -0.8845  -1.4935  -0.1747
 842  N7    N  NH1   0  -0.616  -2.1429  -1.7984  -0.8303
 842  C8    C  CT    0   0.015  -3.3422  -1.7652   0.0012
 842  C9    C  CH2   0  -0.426  -4.5561  -1.9551  -0.9250
 842  C10   C  CH2   0  -0.422  -4.5422  -3.3016  -1.6423
 842  C11   C  CH2   0  -0.434  -4.4477  -4.4519  -0.6467
 842  C12   C  CH2   0  -0.419  -3.2450  -4.2859   0.2768
 842  C13   C  CH2   0  -0.435  -3.2893  -2.9398   0.9913
 842  C14   C  CR6   0   0.206  -3.4906  -0.4219   0.7306
 842  C15   C  CR16  0  -0.364  -3.0018   0.7172   0.1025
 842  C16   C  CR6   0   0.396  -2.9436   1.9359   0.7526
 842  C17   C  CR16  0  -0.332  -3.4932   2.0854   2.0193
 842  C18   C  CR16  0  -0.231  -4.0751   0.9771   2.6150
 842  C19   C  CR16  0  -0.348  -4.0521  -0.2683   1.9960
 842  N20   N  NR5   0  -0.373  -2.2534   2.9926   0.1228
 842  N21   N  N     0  -0.322  -1.2142   2.7240  -0.6773
 842  C22   C  CR15  0  -0.005  -0.7639   3.8967  -1.0762
 842  C23   C  CR15  0  -0.514  -1.5173   4.9472  -0.5265
 842  C24   C  CR15  0   0.041  -2.4670   4.3204   0.2408
 842  O25   O  O     0  -0.500   2.3872  -3.0990  -0.7776
 842  C26   C  CH2   0  -0.532   2.4970  -0.0027  -1.4382
 842  C27   C  CR6   0   0.180   3.6343   0.6752  -0.7334
 842  C28   C  CR16  0  -0.493   4.7864  -0.0314  -0.4032
 842  C29   C  CR6   0   0.563   5.7954   0.6146   0.2851
 842  C30   C  CR16  0  -0.574   5.7141   1.9387   0.6680
 842  C31   C  CR6   0   0.560   4.5562   2.6111   0.3244
 842  C32   C  CR16  0  -0.471   3.5202   2.0138  -0.3636
 842  F33   F  F     0  -0.310   6.9050  -0.0692   0.5963
 842  F34   F  F     0  -0.310   4.4437   3.8997   0.6748
 842  O35   O  OH1   0  -0.686  -0.3824   0.0989  -1.9686
 842  H1    H  HCH3  0   0.250   2.9621  -2.6809   2.4382
 842  H1A   H  HCH3  0   0.268   2.2855  -4.1628   1.7559
 842  H1B   H  HCH3  0   0.265   3.9185  -3.6771   1.3328
 842  HN3   H  HNH1  0   0.405   1.9683  -0.9865   1.5007
 842  H4    H  HCH1  0   0.257   1.0889   0.4499   0.1136
 842  H5    H  HCH1  0   0.236   0.4069  -1.7381  -1.8758
 842  H6    H  HCH2  0   0.235  -0.4806  -2.4013   0.2799
 842  H6A   H  HCH2  0   0.200  -0.9909  -0.7651   0.6435
 842  HN7   H  HNH1  0   0.351  -2.2664  -1.2040  -1.6393
 842  H9    H  HCH2  0   0.228  -5.4659  -1.8741  -0.3215
 842  H9A   H  HCH2  0   0.233  -4.5938  -1.1343  -1.6496
 842  H10   H  HCH2  0   0.223  -5.4467  -3.3964  -2.2487
 842  H10A  H  HCH2  0   0.217  -3.6959  -3.3443  -2.3315
 842  H11   H  HCH2  0   0.206  -5.3624  -4.4800  -0.0433
 842  H11A  H  HCH2  0   0.225  -4.3947  -5.4074  -1.1748
 842  H12   H  HCH2  0   0.222  -3.2258  -5.0885   1.0182
 842  H12A  H  HCH2  0   0.218  -2.3225  -4.3664  -0.3025
 842  H13   H  HCH2  0   0.238  -2.4335  -2.8280   1.6634
 842  H13A  H  HCH2  0   0.226  -4.1807  -2.9201   1.6232
 842  H15   H  HCR6  0   0.245  -2.6109   0.6522  -0.9004
 842  H17   H  HCR6  0   0.277  -3.4481   3.0293   2.5472
 842  H18   H  HCR6  0   0.262  -4.5147   1.0766   3.5989
 842  H19   H  HCR6  0   0.250  -4.4674  -1.1156   2.5245
 842  H22   H  HCR5  0   0.273   0.0849   3.9535  -1.7400
 842  H23   H  HCR5  0   0.273  -1.3889   6.0060  -0.6737
 842  H24   H  HCR5  0   0.303  -3.2736   4.7166   0.8355
 842  H26   H  HCH2  0   0.267   2.8577  -0.8708  -1.9899
 842  H26A  H  HCH2  0   0.266   2.0535   0.6798  -2.1634
 842  H28   H  HCR6  0   0.274   4.9032  -1.0688  -0.6905
 842  H30   H  HCR6  0   0.301   6.5170   2.4267   1.2042
 842  H32   H  HCR6  0   0.263   2.6348   2.5851  -0.6147
 842  HO35  H  HOH1  0   0.458  -0.5680   0.8847  -1.4242

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
 842  C2   C1    single    1.509  0.020  1.509
 842  C1   H1    single    0.970  0.020  1.090
 842  C1   H1A   single    0.970  0.020  1.090
 842  C1   H1B   single    0.970  0.020  1.090
 842  O25  C2    double    1.224  0.020  1.224
 842  C2   N3    single    1.344  0.020  1.344
 842  C4   N3    single    1.449  0.020  1.449
 842  N3   HN3   single    0.860  0.020  1.020
 842  C5   C4    single    1.540  0.020  1.540
 842  C4   C26   single    1.538  0.020  1.538
 842  C4   H4    single    0.970  0.020  1.090
 842  O35  C5    single    1.414  0.020  1.414
 842  C6   C5    single    1.533  0.020  1.533
 842  C5   H5    single    0.970  0.020  1.090
 842  N7   C6    single    1.451  0.020  1.451
 842  C6   H6    single    0.970  0.020  1.090
 842  C6   H6A   single    0.970  0.020  1.090
 842  C8   N7    single    1.460  0.020  1.460
 842  N7   HN7   single    0.890  0.020  1.040
 842  C14  C8    single    1.536  0.020  1.536
 842  C9   C8    single    1.539  0.020  1.539
 842  C8   C13   single    1.537  0.020  1.537
 842  C10  C9    single    1.526  0.020  1.526
 842  C9   H9    single    0.970  0.020  1.090
 842  C9   H9A   single    0.970  0.020  1.090
 842  C10  C11   single    1.524  0.020  1.524
 842  C10  H10   single    0.970  0.020  1.090
 842  C10  H10A  single    0.970  0.020  1.090
 842  C11  C12   single    1.525  0.020  1.525
 842  C11  H11   single    0.970  0.020  1.090
 842  C11  H11A  single    0.970  0.020  1.090
 842  C12  C13   single    1.525  0.020  1.525
 842  C12  H12   single    0.970  0.020  1.090
 842  C12  H12A  single    0.970  0.020  1.090
 842  C13  H13   single    0.970  0.020  1.090
 842  C13  H13A  single    0.970  0.020  1.090
 842  C15  C14   aromatic  1.390  0.020  1.390
 842  C19  C14   aromatic  1.393  0.020  1.393
 842  C16  C15   aromatic  1.382  0.020  1.382
 842  C15  H15   single    0.930  0.020  1.080
 842  N20  C16   single    1.411  0.020  1.411
 842  C17  C16   aromatic  1.389  0.020  1.389
 842  C17  C18   aromatic  1.386  0.020  1.386
 842  C17  H17   single    0.930  0.020  1.080
 842  C18  C19   aromatic  1.391  0.020  1.391
 842  C18  H18   single    0.930  0.020  1.080
 842  C19  H19   single    0.930  0.020  1.080
 842  N21  N20   aromatic  1.339  0.020  1.339
 842  C24  N20   aromatic  1.350  0.020  1.350
 842  C22  N21   aromatic  1.318  0.020  1.318
 842  C22  C23   aromatic  1.405  0.020  1.405
 842  C22  H22   single    0.930  0.020  1.080
 842  C23  C24   aromatic  1.372  0.020  1.372
 842  C23  H23   single    0.930  0.020  1.080
 842  C24  H24   single    0.930  0.020  1.080
 842  C26  C27   single    1.500  0.020  1.500
 842  C26  H26   single    0.970  0.020  1.090
 842  C26  H26A  single    0.970  0.020  1.090
 842  C32  C27   aromatic  1.393  0.020  1.393
 842  C27  C28   aromatic  1.391  0.020  1.391
 842  C28  C29   aromatic  1.382  0.020  1.382
 842  C28  H28   single    0.930  0.020  1.080
 842  C30  C29   aromatic  1.381  0.020  1.381
 842  C29  F33   single    1.340  0.020  1.340
 842  C31  C30   aromatic  1.382  0.020  1.382
 842  C30  H30   single    0.930  0.020  1.080
 842  F34  C31   single    1.340  0.020  1.340
 842  C32  C31   aromatic  1.380  0.020  1.380
 842  C32  H32   single    0.930  0.020  1.080
 842  O35  HO35  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
 842  H1B   C1   H1A  107.27  3.000
 842  H1B   C1   H1   108.64  3.000
 842  H1A   C1   H1   108.30  3.000
 842  H1B   C1   C2   109.38  3.000
 842  H1A   C1   C2   109.31  3.000
 842  H1    C1   C2   113.74  3.000
 842  O25   C2   N3   123.13  3.000
 842  N3    C2   C1   115.21  3.000
 842  O25   C2   C1   121.66  3.000
 842  HN3   N3   C4   116.66  3.000
 842  HN3   N3   C2   117.79  3.000
 842  C4    N3   C2   125.36  3.000
 842  H4    C4   C26  107.79  3.000
 842  H4    C4   C5   105.89  3.000
 842  C26   C4   C5   111.90  3.000
 842  H4    C4   N3   104.41  3.000
 842  C26   C4   N3   112.17  3.000
 842  C5    C4   N3   114.00  3.000
 842  H5    C5   O35  105.26  3.000
 842  H5    C5   C6   108.79  3.000
 842  O35   C5   C6   112.46  3.000
 842  H5    C5   C4   110.11  3.000
 842  C6    C5   C4   111.13  3.000
 842  O35   C5   C4   108.93  3.000
 842  H6A   C6   H6   106.04  3.000
 842  H6A   C6   N7   113.02  3.000
 842  H6    C6   N7   109.51  3.000
 842  H6A   C6   C5   108.17  3.000
 842  H6    C6   C5   108.68  3.000
 842  N7    C6   C5   111.22  3.000
 842  HN7   N7   C8   109.99  3.000
 842  HN7   N7   C6   110.10  3.000
 842  C8    N7   C6   116.76  3.000
 842  C14   C8   C13  111.45  3.000
 842  C13   C8   C9   108.70  3.000
 842  C14   C8   C9   108.52  3.000
 842  C13   C8   N7   108.74  3.000
 842  C9    C8   N7   107.61  3.000
 842  C14   C8   N7   111.70  3.000
 842  H9A   C9   H9   106.30  3.000
 842  H9A   C9   C10  110.52  3.000
 842  H9    C9   C10  109.39  3.000
 842  H9A   C9   C8   109.44  3.000
 842  H9    C9   C8   108.34  3.000
 842  C10   C9   C8   112.62  3.000
 842  H10A  C10  H10  106.72  3.000
 842  H10A  C10  C11  109.55  3.000
 842  H10   C10  C11  110.37  3.000
 842  H10A  C10  C9   109.77  3.000
 842  H10   C10  C9   109.26  3.000
 842  C11   C10  C9   111.07  3.000
 842  H11A  C11  H11  106.50  3.000
 842  H11A  C11  C12  110.45  3.000
 842  H11   C11  C12  109.11  3.000
 842  H11A  C11  C10  110.32  3.000
 842  H11   C11  C10  109.10  3.000
 842  C12   C11  C10  111.23  3.000
 842  H12A  C12  H12  106.91  3.000
 842  H12A  C12  C13  109.76  3.000
 842  H12   C12  C13  109.33  3.000
 842  H12A  C12  C11  109.68  3.000
 842  H12   C12  C11  110.16  3.000
 842  C13   C12  C11  110.91  3.000
 842  H13A  C13  H13  106.32  3.000
 842  H13A  C13  C12  108.10  3.000
 842  H13   C13  C12  110.82  3.000
 842  H13A  C13  C8   109.31  3.000
 842  H13   C13  C8   110.15  3.000
 842  C12   C13  C8   111.95  3.000
 842  C19   C14  C15  117.52  3.000
 842  C19   C14  C8   124.53  3.000
 842  C15   C14  C8   117.93  3.000
 842  H15   C15  C16  118.37  3.000
 842  H15   C15  C14  119.90  3.000
 842  C16   C15  C14  121.66  3.000
 842  N20   C16  C17  121.35  3.000
 842  C17   C16  C15  120.47  3.000
 842  N20   C16  C15  118.10  3.000
 842  H17   C17  C18  120.33  3.000
 842  H17   C17  C16  121.48  3.000
 842  C18   C17  C16  118.16  3.000
 842  H18   C18  C19  119.57  3.000
 842  H18   C18  C17  119.19  3.000
 842  C19   C18  C17  121.17  3.000
 842  H19   C19  C18  118.53  3.000
 842  H19   C19  C14  120.82  3.000
 842  C18   C19  C14  120.64  3.000
 842  C24   N20  N21  111.86  3.000
 842  C24   N20  C16  128.34  3.000
 842  N21   N20  C16  119.76  3.000
 842  C22   N21  N20  105.52  3.000
 842  H22   C22  C23  128.55  3.000
 842  H22   C22  N21  120.12  3.000
 842  C23   C22  N21  111.33  3.000
 842  H23   C23  C24  127.45  3.000
 842  H23   C23  C22  128.17  3.000
 842  C24   C23  C22  104.38  3.000
 842  H24   C24  C23  131.19  3.000
 842  H24   C24  N20  121.89  3.000
 842  C23   C24  N20  106.91  3.000
 842  H26A  C26  H26  107.25  3.000
 842  H26A  C26  C27  109.76  3.000
 842  H26   C26  C27  110.30  3.000
 842  H26A  C26  C4   108.39  3.000
 842  H26   C26  C4   109.66  3.000
 842  C27   C26  C4   111.38  3.000
 842  C32   C27  C28  119.52  3.000
 842  C28   C27  C26  120.66  3.000
 842  C32   C27  C26  119.79  3.000
 842  H28   C28  C29  120.08  3.000
 842  H28   C28  C27  120.86  3.000
 842  C29   C28  C27  119.05  3.000
 842  F33   C29  C30  118.27  3.000
 842  F33   C29  C28  118.81  3.000
 842  C30   C29  C28  122.92  3.000
 842  H30   C30  C31  121.70  3.000
 842  H30   C30  C29  121.76  3.000
 842  C31   C30  C29  116.54  3.000
 842  F34   C31  C32  118.93  3.000
 842  C32   C31  C30  122.84  3.000
 842  F34   C31  C30  118.23  3.000
 842  H32   C32  C31  120.07  3.000
 842  H32   C32  C27  120.80  3.000
 842  C31   C32  C27  119.13  3.000
 842  HO35  O35  C5   110.60  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
 842  CONST_01  N20  C16  C15  C14   180.00   0.0  0
 842  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 842  CONST_03  C17  C18  C19  C14     0.00   0.0  0
 842  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 842  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 842  CONST_08  C19  C14  C15  C16     0.00   0.0  0
 842  CONST_09  C22  N21  N20  C16   180.00   0.0  0
 842  CONST_10  C23  C24  N20  C16   180.00   0.0  0
 842  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 842  CONST_14  N20  C16  C17  C18   180.00   0.0  0
 842  CONST_15  C23  C22  N21  N20     0.00   0.0  0
 842  CONST_16  C22  C23  C24  N20     0.00   0.0  0
 842  CONST_17  C23  C24  N20  N21     0.00   0.0  0
 842  CONST_18  C24  C23  C22  N21     0.00   0.0  0
 842  CONST_19  C24  N20  N21  C22     0.00   0.0  0
 842  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 842  CONST_21  C30  C29  C28  C27     0.00   0.0  0
 842  CONST_22  C31  C32  C27  C28     0.00   0.0  0
 842  CONST_23  C31  C30  C29  C28     0.00   0.0  0
 842  CONST_24  C32  C27  C28  C29     0.00   0.0  0
 842  CONST_25  C32  C31  C30  C29     0.00   0.0  0
 842  CONST_26  C16  C15  C14  C8    180.00   0.0  0
 842  CONST_27  C18  C19  C14  C8    180.00   0.0  0
 842  CONST_28  C31  C32  C27  C26   180.00   0.0  0
 842  CONST_29  C29  C28  C27  C26   180.00   0.0  0
 842  CONST_30  F34  C31  C32  C27   180.00   0.0  0
 842  CONST_31  F33  C29  C28  C27   180.00   0.0  0
 842  CONST_32  F34  C31  C30  C29   180.00   0.0  0
 842  CONST_33  F33  C29  C30  C31   180.00   0.0  0
 842  CONST_34  H15  C15  C14  C8      0.00   0.0  0
 842  CONST_35  H19  C19  C14  C8      0.00   0.0  0
 842  CONST_36  H18  C18  C19  C14   180.00   0.0  0
 842  CONST_37  H17  C17  C16  C15   180.00   0.0  0
 842  CONST_38  H24  C24  N20  C16     0.00   0.0  0
 842  CONST_39  H22  C22  N21  N20   180.00   0.0  0
 842  CONST_40  H23  C23  C24  N20   180.00   0.0  0
 842  CONST_41  H32  C32  C27  C28   180.00   0.0  0
 842  CONST_42  H30  C30  C29  C28   180.00   0.0  0
 842  CONST_43  H28  C28  C29  C30   180.00   0.0  0
 842  CONST_44  C4   N3   C2   C1    180.00   0.0  0
 842  CONST_45  O25  C2   N3   C4      0.00   0.0  0
 842  CONST_46  HN3  N3   C2   C1      0.00   0.0  0
 842  Var_01    C11  C10  C9   C8     55.55  30.0  1
 842  Var_02    C11  C12  C13  C8    -57.36  30.0  1
 842  Var_03    C12  C11  C10  C9    -54.61  30.0  1
 842  Var_04    C13  C12  C11  C10    55.65  30.0  1
 842  Var_05    C32  C27  C26  C4    -80.10  30.0  2
 842  Var_06    C8   N7   C6   C5   -154.28  30.0  3
 842  Var_07    H1   C1   C2   N3     -7.37  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
 842  chir_01  C4  N3   C5  C26  positiv
 842  chir_02  C5  O35  C4  C6   negativ
 842  chir_03  C8  C14  C9  C13  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
 842  plan-1  C16  0.020
 842  plan-1  N20  0.020
 842  plan-1  N21  0.020
 842  plan-1  C22  0.020
 842  plan-1  C23  0.020
 842  plan-1  C24  0.020
 842  plan-1  H22  0.020
 842  plan-1  H23  0.020
 842  plan-1  H24  0.020
 842  plan-2  C8   0.020
 842  plan-2  C14  0.020
 842  plan-2  C15  0.020
 842  plan-2  C16  0.020
 842  plan-2  C17  0.020
 842  plan-2  C18  0.020
 842  plan-2  C19  0.020
 842  plan-2  N20  0.020
 842  plan-2  H15  0.020
 842  plan-2  H17  0.020
 842  plan-2  H18  0.020
 842  plan-2  H19  0.020
 842  plan-3  C26  0.020
 842  plan-3  C27  0.020
 842  plan-3  C28  0.020
 842  plan-3  C29  0.020
 842  plan-3  C30  0.020
 842  plan-3  C31  0.020
 842  plan-3  C32  0.020
 842  plan-3  F33  0.020
 842  plan-3  F34  0.020
 842  plan-3  H28  0.020
 842  plan-3  H30  0.020
 842  plan-3  H32  0.020
 842  plan-4  C1   0.020
 842  plan-4  C2   0.020
 842  plan-4  N3   0.020
 842  plan-4  C4   0.020
 842  plan-4  O25  0.020
 842  plan-4  HN3  0.020

