# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:27:58 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C
#
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
 HVW  HVW  (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide  ligand  62  33  .  2021-08-11  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HVW
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
 HVW  C1   C  C2    0  -0.526   4.8587   4.7518   2.0657
 HVW  C2   C  C1    0  -0.165   4.2546   3.9529   1.1955
 HVW  C3   C  CH2   0  -0.356   4.8559   3.5224  -0.1089
 HVW  C7   C  CH1   0  -0.246   4.3716  -0.2100  -0.7289
 HVW  C8   C  CH2   0  -0.418   5.0695  -0.4984  -2.0619
 HVW  C9   C  CH1   0  -0.221   5.5310  -1.9429  -2.2572
 HVW  C10  C  CH3   0  -0.654   6.1555  -2.0897  -3.6418
 HVW  C11  C  CH3   0  -0.669   6.5114  -2.3825  -1.1754
 HVW  C13  C  CH1   0  -0.369   2.5026  -0.9238   0.6794
 HVW  C14  C  CT    0   1.036   2.7463  -2.1858   1.4994
 HVW  C19  C  CR16  0  -0.290   0.2750  -1.3919  -0.4294
 HVW  C20  C  CR16  0  -0.293  -1.0831  -1.1620  -0.5702
 HVW  C21  C  CR6   0   0.085  -1.7436  -0.2416   0.2439
 HVW  C22  C  CR16  0  -0.281   0.3629   0.2192   1.3358
 HVW  C24  C  CR6   0   0.110  -3.1916  -0.0005   0.0954
 HVW  C27  C  CR6   0  -0.220  -5.9222   0.4507  -0.1759
 HVW  C33  C  CH3   0  -0.790  -8.3101   0.3358   1.2701
 HVW  N4   N  NH1   0  -0.623   4.9810   2.0821  -0.2033
 HVW  C5   C  C     0   0.552   4.0174   1.2823  -0.6843
 HVW  O6   O  O     0  -0.487   2.9448   1.6939  -1.1024
 HVW  N12  N  NH1   0  -0.590   3.2068  -1.0491  -0.5813
 HVW  F16  F  F     0  -0.308   4.0519  -2.3855   1.7279
 HVW  F17  F  F     0  -0.307   2.1489  -2.1153   2.6978
 HVW  C18  C  CR6   0   0.110   1.0182  -0.6960   0.5205
 HVW  C23  C  CR16  0  -0.295  -0.9971   0.4445   1.2015
 HVW  C25  C  CR16  0  -0.300  -4.0528  -1.0365  -0.2731
 HVW  C26  C  CR16  0  -0.212  -5.4119  -0.8178  -0.4142
 HVW  C28  C  CR16  0  -0.300  -3.7313   1.2676   0.3199
 HVW  C29  C  CR16  0  -0.213  -5.0896   1.4992   0.1883
 HVW  S30  S  S     0   1.216  -7.6654   0.7315  -0.3387
 HVW  O31  O  OS    0  -0.669  -7.8809   2.1565  -0.5817
 HVW  O32  O  OS    0  -0.669  -8.1957  -0.2336  -1.2996
 HVW  H58  H  H     0   0.243   4.3840   5.0423   2.9937
 HVW  H57  H  H     0   0.238   5.8504   5.1485   1.8809
 HVW  H1   H  H     0   0.248   3.2617   3.5695   1.4106
 HVW  H55  H  HCH2  0   0.258   4.2411   3.8690  -0.9408
 HVW  H56  H  HCH2  0   0.264   5.8465   3.9601  -0.2362
 HVW  H44  H  HCH1  0   0.263   5.0672  -0.4281   0.0870
 HVW  H46  H  HCH2  0   0.236   4.3897  -0.2241  -2.8764
 HVW  H45  H  HCH2  0   0.234   5.9354   0.1652  -2.1481
 HVW  H47  H  HCH1  0   0.223   4.6526  -2.5925  -2.2060
 HVW  H49  H  HCH3  0   0.213   7.0361  -1.4506  -3.7441
 HVW  H50  H  HCH3  0   0.226   6.4687  -3.1186  -3.8259
 HVW  H48  H  HCH3  0   0.224   5.4517  -1.8111  -4.4286
 HVW  H52  H  HCH3  0   0.213   7.3657  -1.7027  -1.1183
 HVW  H53  H  HCH3  0   0.229   6.0452  -2.4180  -0.1910
 HVW  H51  H  HCH3  0   0.228   6.8986  -3.3811  -1.3853
 HVW  H42  H  HCH1  0   0.291   2.9033  -0.0977   1.2811
 HVW  H40  H  HCR6  0   0.266   0.7482  -2.1131  -1.0842
 HVW  H41  H  HCR6  0   0.262  -1.6262  -1.6956  -1.3394
 HVW  H39  H  HCR6  0   0.260   0.9163   0.7675   2.0881
 HVW  H59  H  HCH3  0   0.296  -7.8533   0.9875   2.0114
 HVW  H61  H  HCH3  0   0.311  -9.3868   0.5008   1.2398
 HVW  H60  H  HCH3  0   0.296  -8.0985  -0.7060   1.4987
 HVW  H54  H  HNH1  0   0.402   5.7968   1.6624   0.2126
 HVW  H43  H  HNH1  0   0.365   2.5769  -0.8860  -1.3558
 HVW  H38  H  HCR6  0   0.263  -1.4796   1.1515   1.8644
 HVW  H37  H  HCR6  0   0.271  -3.6663  -2.0335  -0.4395
 HVW  H34  H  HCR6  0   0.286  -6.0581  -1.6367  -0.7003
 HVW  H36  H  HCR6  0   0.271  -3.0852   2.0962   0.5788
 HVW  H35  H  HCR6  0   0.286  -5.4838   2.4917   0.3606
 HVW  F15  F  F     0  -0.303   2.2851  -3.2855   0.8953

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
 HVW  C1   C2   double    1.327  0.020  1.327
 HVW  C2   C3   single    1.499  0.020  1.499
 HVW  C3   N4   single    1.449  0.020  1.449
 HVW  N4   C5   single    1.341  0.020  1.341
 HVW  C11  C9   single    1.525  0.020  1.525
 HVW  F16  C14  single    1.340  0.020  1.340
 HVW  C5   C7   single    1.534  0.020  1.534
 HVW  C5   O6   double    1.222  0.020  1.222
 HVW  C7   C8   single    1.532  0.020  1.532
 HVW  C7   N12  single    1.443  0.020  1.443
 HVW  C8   C9   single    1.529  0.020  1.529
 HVW  C9   C10  single    1.526  0.020  1.526
 HVW  F17  C14  single    1.341  0.020  1.341
 HVW  C14  F15  single    1.337  0.020  1.337
 HVW  C14  C13  single    1.525  0.020  1.525
 HVW  N12  C13  single    1.449  0.020  1.449
 HVW  C13  C18  single    1.510  0.020  1.510
 HVW  C18  C22  aromatic  1.390  0.020  1.390
 HVW  C18  C19  aromatic  1.392  0.020  1.392
 HVW  C22  C23  aromatic  1.385  0.020  1.385
 HVW  C19  C20  aromatic  1.385  0.020  1.385
 HVW  C23  C21  aromatic  1.395  0.020  1.395
 HVW  C20  C21  aromatic  1.395  0.020  1.395
 HVW  C21  C24  single    1.475  0.020  1.475
 HVW  C24  C28  aromatic  1.396  0.020  1.396
 HVW  C24  C25  aromatic  1.397  0.020  1.397
 HVW  C28  C29  aromatic  1.384  0.020  1.384
 HVW  C25  C26  aromatic  1.384  0.020  1.384
 HVW  C29  C27  aromatic  1.388  0.020  1.388
 HVW  C26  C27  aromatic  1.388  0.020  1.388
 HVW  C27  S30  single    1.773  0.020  1.773
 HVW  S30  O31  double    1.462  0.020  1.462
 HVW  S30  O32  double    1.462  0.020  1.462
 HVW  S30  C33  single    1.778  0.020  1.778
 HVW  C1   H58  single    0.930  0.020  1.080
 HVW  C1   H57  single    0.930  0.020  1.080
 HVW  C2   H1   single    0.930  0.020  1.080
 HVW  C3   H55  single    0.970  0.020  1.090
 HVW  C3   H56  single    0.970  0.020  1.090
 HVW  C7   H44  single    0.970  0.020  1.090
 HVW  C8   H46  single    0.970  0.020  1.090
 HVW  C8   H45  single    0.970  0.020  1.090
 HVW  C9   H47  single    0.970  0.020  1.090
 HVW  C10  H49  single    0.970  0.020  1.090
 HVW  C10  H50  single    0.970  0.020  1.090
 HVW  C10  H48  single    0.970  0.020  1.090
 HVW  C11  H52  single    0.970  0.020  1.090
 HVW  C11  H53  single    0.970  0.020  1.090
 HVW  C11  H51  single    0.970  0.020  1.090
 HVW  C13  H42  single    0.970  0.020  1.090
 HVW  C19  H40  single    0.930  0.020  1.080
 HVW  C20  H41  single    0.930  0.020  1.080
 HVW  C22  H39  single    0.930  0.020  1.080
 HVW  C33  H59  single    0.970  0.020  1.090
 HVW  C33  H61  single    0.970  0.020  1.090
 HVW  C33  H60  single    0.970  0.020  1.090
 HVW  N4   H54  single    0.860  0.020  1.020
 HVW  N12  H43  single    0.890  0.020  1.040
 HVW  C23  H38  single    0.930  0.020  1.080
 HVW  C25  H37  single    0.930  0.020  1.080
 HVW  C26  H34  single    0.930  0.020  1.080
 HVW  C28  H36  single    0.930  0.020  1.080
 HVW  C29  H35  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
 HVW  H57  C1   H58  116.70  3.000
 HVW  H57  C1   C2   121.67  3.000
 HVW  H58  C1   C2   121.63  3.000
 HVW  H1   C2   C3   115.95  3.000
 HVW  H1   C2   C1   119.93  3.000
 HVW  C3   C2   C1   124.12  3.000
 HVW  H56  C3   H55  107.17  3.000
 HVW  H56  C3   N4   108.24  3.000
 HVW  H55  C3   N4   108.35  3.000
 HVW  H56  C3   C2   110.52  3.000
 HVW  H55  C3   C2   110.25  3.000
 HVW  N4   C3   C2   112.13  3.000
 HVW  H44  C7   N12  108.72  3.000
 HVW  H44  C7   C5   108.60  3.000
 HVW  N12  C7   C5   112.10  3.000
 HVW  H44  C7   C8   108.77  3.000
 HVW  N12  C7   C8   110.32  3.000
 HVW  C5   C7   C8   108.27  3.000
 HVW  H45  C8   H46  106.29  3.000
 HVW  H45  C8   C9   108.90  3.000
 HVW  H46  C8   C9   109.20  3.000
 HVW  H45  C8   C7   108.35  3.000
 HVW  H46  C8   C7   108.49  3.000
 HVW  C9   C8   C7   115.25  3.000
 HVW  H47  C9   C11  108.18  3.000
 HVW  H47  C9   C10  108.30  3.000
 HVW  C11  C9   C10  110.67  3.000
 HVW  H47  C9   C8   108.22  3.000
 HVW  C10  C9   C8   109.29  3.000
 HVW  C11  C9   C8   112.08  3.000
 HVW  H48  C10  H50  107.70  3.000
 HVW  H48  C10  H49  107.62  3.000
 HVW  H50  C10  H49  107.72  3.000
 HVW  H48  C10  C9   111.44  3.000
 HVW  H50  C10  C9   111.18  3.000
 HVW  H49  C10  C9   111.00  3.000
 HVW  H51  C11  H53  107.20  3.000
 HVW  H51  C11  H52  107.56  3.000
 HVW  H53  C11  H52  107.90  3.000
 HVW  H51  C11  C9   110.82  3.000
 HVW  H53  C11  C9   112.04  3.000
 HVW  H52  C11  C9   111.11  3.000
 HVW  H42  C13  C18  107.64  3.000
 HVW  H42  C13  N12  111.37  3.000
 HVW  C18  C13  N12  113.52  3.000
 HVW  H42  C13  C14  105.65  3.000
 HVW  C18  C13  C14  109.79  3.000
 HVW  N12  C13  C14  108.58  3.000
 HVW  F17  C14  F16  106.82  3.000
 HVW  F17  C14  F15  107.06  3.000
 HVW  F16  C14  F15  106.89  3.000
 HVW  F15  C14  C13  112.51  3.000
 HVW  F17  C14  C13  111.47  3.000
 HVW  F16  C14  C13  111.76  3.000
 HVW  H40  C19  C18  120.80  3.000
 HVW  H40  C19  C20  118.54  3.000
 HVW  C18  C19  C20  120.66  3.000
 HVW  H41  C20  C21  120.16  3.000
 HVW  H41  C20  C19  118.85  3.000
 HVW  C21  C20  C19  120.97  3.000
 HVW  C23  C21  C24  120.93  3.000
 HVW  C24  C21  C20  120.92  3.000
 HVW  C23  C21  C20  118.15  3.000
 HVW  H39  C22  C23  119.13  3.000
 HVW  H39  C22  C18  120.00  3.000
 HVW  C23  C22  C18  120.87  3.000
 HVW  C28  C24  C25  118.54  3.000
 HVW  C25  C24  C21  120.69  3.000
 HVW  C28  C24  C21  120.77  3.000
 HVW  S30  C27  C29  119.63  3.000
 HVW  S30  C27  C26  119.37  3.000
 HVW  C29  C27  C26  121.00  3.000
 HVW  H60  C33  H61  110.08  3.000
 HVW  H60  C33  H59  110.43  3.000
 HVW  H61  C33  H59  110.08  3.000
 HVW  H60  C33  S30  109.45  3.000
 HVW  H61  C33  S30  107.42  3.000
 HVW  H59  C33  S30  109.33  3.000
 HVW  H54  N4   C5   118.78  3.000
 HVW  H54  N4   C3   117.21  3.000
 HVW  C5   N4   C3   123.64  3.000
 HVW  O6   C5   N4   123.51  3.000
 HVW  O6   C5   C7   121.33  3.000
 HVW  N4   C5   C7   115.11  3.000
 HVW  H43  N12  C13  110.45  3.000
 HVW  H43  N12  C7   109.30  3.000
 HVW  C13  N12  C7   115.52  3.000
 HVW  C22  C18  C19  118.53  3.000
 HVW  C19  C18  C13  121.40  3.000
 HVW  C22  C18  C13  120.07  3.000
 HVW  H38  C23  C22  118.98  3.000
 HVW  H38  C23  C21  120.21  3.000
 HVW  C22  C23  C21  120.81  3.000
 HVW  H37  C25  C26  118.74  3.000
 HVW  H37  C25  C24  120.24  3.000
 HVW  C26  C25  C24  121.02  3.000
 HVW  H34  C26  C25  119.61  3.000
 HVW  H34  C26  C27  121.17  3.000
 HVW  C25  C26  C27  119.22  3.000
 HVW  H36  C28  C29  118.73  3.000
 HVW  H36  C28  C24  120.20  3.000
 HVW  C29  C28  C24  121.06  3.000
 HVW  H35  C29  C28  119.73  3.000
 HVW  H35  C29  C27  121.10  3.000
 HVW  C28  C29  C27  119.17  3.000
 HVW  O32  S30  O31  118.75  3.000
 HVW  O32  S30  C33  108.44  3.000
 HVW  O31  S30  C33  108.30  3.000
 HVW  C33  S30  C27  103.78  3.000
 HVW  O32  S30  C27  108.21  3.000
 HVW  O31  S30  C27  108.34  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
 HVW  CONST_01  C23  C22  C18  C19    0.00   0.0  0
 HVW  CONST_02  C23  C21  C20  C19    0.00   0.0  0
 HVW  CONST_03  C24  C21  C20  C19  180.00   0.0  0
 HVW  CONST_04  C22  C18  C19  C20    0.00   0.0  0
 HVW  CONST_05  C22  C23  C21  C20    0.00   0.0  0
 HVW  CONST_08  C18  C22  C23  C21    0.00   0.0  0
 HVW  CONST_09  C18  C19  C20  C21    0.00   0.0  0
 HVW  CONST_10  C29  C28  C24  C21  180.00   0.0  0
 HVW  CONST_11  C26  C25  C24  C21  180.00   0.0  0
 HVW  CONST_12  C24  C21  C23  C22  180.00   0.0  0
 HVW  CONST_13  C27  C29  C28  C24    0.00   0.0  0
 HVW  CONST_14  C27  C26  C25  C24    0.00   0.0  0
 HVW  CONST_17  C29  C28  C24  C25    0.00   0.0  0
 HVW  CONST_18  C29  C27  C26  C25    0.00   0.0  0
 HVW  CONST_19  C28  C24  C25  C26    0.00   0.0  0
 HVW  CONST_20  C28  C29  C27  C26    0.00   0.0  0
 HVW  CONST_21  C23  C22  C18  C13  180.00   0.0  0
 HVW  CONST_22  C20  C19  C18  C13  180.00   0.0  0
 HVW  CONST_23  S30  C27  C26  C25  180.00   0.0  0
 HVW  CONST_24  S30  C27  C29  C28  180.00   0.0  0
 HVW  CONST_25  H39  C22  C18  C19  180.00   0.0  0
 HVW  CONST_26  H38  C23  C21  C20  180.00   0.0  0
 HVW  CONST_27  H40  C19  C20  C21  180.00   0.0  0
 HVW  CONST_28  H36  C28  C24  C21    0.00   0.0  0
 HVW  CONST_29  H37  C25  C24  C21    0.00   0.0  0
 HVW  CONST_30  H41  C20  C21  C24    0.00   0.0  0
 HVW  CONST_31  H35  C29  C28  C24  180.00   0.0  0
 HVW  CONST_32  H34  C26  C25  C24  180.00   0.0  0
 HVW  CONST_33  C7   C5   N4   C3   180.00   0.0  0
 HVW  CONST_34  O6   C5   N4   C3     0.00   0.0  0
 HVW  CONST_35  H54  N4   C5   C7     0.00   0.0  0
 HVW  Var_01    C29  C27  S30  C33  -92.07  30.0  2
 HVW  Var_02    H59  C33  S30  C27   59.91  30.0  3
 HVW  Var_03    N4   C3   C2   C1   120.63  30.0  3
 HVW  Var_04    C5   N4   C3   C2    88.99  30.0  3
 HVW  Var_05    C11  C9   C8   C7   -59.10  30.0  3
 HVW  Var_06    H58  C1   C2   C3   179.60   0.0  2
 HVW  Var_07    H52  C11  C9   C8   -55.18  30.0  3
 HVW  Var_08    H49  C10  C9   C8    61.86  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
 HVW  chir_01  C7   C5   C8   N12  positiv
 HVW  chir_02  C13  N12  C14  C18  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
 HVW  plan-1  C21  0.020
 HVW  plan-1  C24  0.020
 HVW  plan-1  C27  0.020
 HVW  plan-1  C25  0.020
 HVW  plan-1  C26  0.020
 HVW  plan-1  C28  0.020
 HVW  plan-1  C29  0.020
 HVW  plan-1  S30  0.020
 HVW  plan-1  H37  0.020
 HVW  plan-1  H34  0.020
 HVW  plan-1  H36  0.020
 HVW  plan-1  H35  0.020
 HVW  plan-2  C13  0.020
 HVW  plan-2  C19  0.020
 HVW  plan-2  C20  0.020
 HVW  plan-2  C21  0.020
 HVW  plan-2  C22  0.020
 HVW  plan-2  C24  0.020
 HVW  plan-2  C18  0.020
 HVW  plan-2  C23  0.020
 HVW  plan-2  H40  0.020
 HVW  plan-2  H41  0.020
 HVW  plan-2  H39  0.020
 HVW  plan-2  H38  0.020
 HVW  plan-3  C3   0.020
 HVW  plan-3  C7   0.020
 HVW  plan-3  N4   0.020
 HVW  plan-3  C5   0.020
 HVW  plan-3  O6   0.020
 HVW  plan-3  H54  0.020
 HVW  plan-4  C1   0.020
 HVW  plan-4  C2   0.020
 HVW  plan-4  C3   0.020
 HVW  plan-4  H58  0.020
 HVW  plan-4  H57  0.020
 HVW  plan-4  H1   0.020

