# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:19:35 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 3-(piperidin-4-yl)-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CCNCC2
#
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
 BV5  BV5  3-(piperidin-4-yl)-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}propanamide  ligand  44  25  .  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_BV5
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
 BV5  C1    C  CR16  0  -0.232  -3.7939   0.5146  -2.6693
 BV5  C2    C  CR16  0  -0.241  -3.4964   1.8486  -2.4400
 BV5  C3    C  CR16  0  -0.238  -2.8389   2.2203  -1.2782
 BV5  C4    C  CR6   0  -0.280  -2.4743   1.2500  -0.3570
 BV5  C5    C  CR6   0   0.403  -2.7688  -0.0890  -0.5973
 BV5  C6    C  CR16  0  -0.302  -3.4338  -0.4619  -1.7499
 BV5  O7    O  O2    0  -0.515  -2.4018  -1.0052   0.3648
 BV5  C8    C  CT    0   1.098  -1.5438  -1.9926   0.0459
 BV5  F9    F  F     0  -0.297  -0.5645  -1.5741  -0.7541
 BV5  F10   F  F     0  -0.272  -1.0144  -2.4396   1.1711
 BV5  F11   F  F     0  -0.288  -2.1438  -3.0131  -0.5625
 BV5  S12   S  S     0   1.415  -1.7288   1.7616   1.1660
 BV5  O13   O  OS    0  -0.617  -1.4913   3.1867   1.0852
 BV5  O14   O  OS    0  -0.633  -2.4772   1.2233   2.2836
 BV5  N15   N  NC1   0  -0.827  -0.2747   0.9443   1.2002
 BV5  C16   C  C     0   0.607   0.7264   1.1267   0.2657
 BV5  O17   O  O     0  -0.422   0.5584   1.8368  -0.6967
 BV5  C18   C  CH2   0  -0.607   1.9814   0.3593   0.5789
 BV5  C19   C  CH2   0  -0.405   3.0133   0.3847  -0.5375
 BV5  C20   C  CH1   0  -0.242   4.1883  -0.5532  -0.2690
 BV5  C21   C  CH2   0  -0.411   5.1421  -0.5926  -1.4620
 BV5  C22   C  CH2   0  -0.293   6.3342  -1.4984  -1.1897
 BV5  N23   N  NH1   0  -0.595   7.0292  -1.0621   0.0084
 BV5  C24   C  CH2   0  -0.288   6.1678  -1.1147   1.1761
 BV5  C25   C  CH2   0  -0.424   4.9731  -0.1905   0.9912
 BV5  H1    H  HCR6  0   0.289  -4.3148   0.2214  -3.5703
 BV5  H2    H  HCR6  0   0.283  -3.7789   2.6035  -3.1599
 BV5  H6    H  HCR6  0   0.299  -3.6894  -1.4955  -1.9367
 BV5  H3    H  HCR6  0   0.298  -2.6091   3.2601  -1.0954
 BV5  H15   H  HNC1  0   0.447  -0.1158   0.3737   2.0230
 BV5  H181  H  HCH2  0   0.296   2.3881   0.7782   1.5046
 BV5  H182  H  HCH2  0   0.270   1.7114  -0.6728   0.8245
 BV5  H191  H  HCH2  0   0.235   2.5417   0.0892  -1.4785
 BV5  H192  H  HCH2  0   0.229   3.3835   1.4038  -0.6817
 BV5  H20   H  HCH1  0   0.211   3.7830  -1.5662  -0.1324
 BV5  H211  H  HCH2  0   0.225   4.6167  -0.9429  -2.3542
 BV5  H212  H  HCH2  0   0.210   5.4997   0.4204  -1.6766
 BV5  H251  H  HCH2  0   0.211   5.3240   0.8449   0.9156
 BV5  H252  H  HCH2  0   0.232   4.3390  -0.2482   1.8793
 BV5  H221  H  HCH2  0   0.183   5.9757  -2.5391  -1.1142
 BV5  H222  H  HCH2  0   0.229   7.0283  -1.4647  -2.0322
 BV5  H23   H  HNH1  0   0.349   7.8368  -1.6519   0.1616
 BV5  H241  H  HCH2  0   0.183   5.7954  -2.1331   1.3790
 BV5  H242  H  HCH2  0   0.229   6.7426  -0.8093   2.0530

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
 BV5  C1   C2    aromatic  1.386  0.020  1.386
 BV5  C1   C6    aromatic  1.389  0.020  1.389
 BV5  C2   C3    aromatic  1.386  0.020  1.386
 BV5  C3   C4    aromatic  1.387  0.020  1.387
 BV5  C4   C5    aromatic  1.392  0.020  1.392
 BV5  C4   S12   single    1.771  0.020  1.771
 BV5  C5   C6    aromatic  1.382  0.020  1.382
 BV5  C5   O7    single    1.378  0.020  1.378
 BV5  O7   C8    single    1.346  0.020  1.346
 BV5  C8   F9    single    1.332  0.020  1.332
 BV5  C8   F10   single    1.321  0.020  1.321
 BV5  C8   F11   single    1.331  0.020  1.331
 BV5  S12  O13   double    1.447  0.020  1.447
 BV5  S12  O14   double    1.449  0.020  1.449
 BV5  S12  N15   single    1.668  0.020  1.668
 BV5  N15  C16   single    1.382  0.020  1.382
 BV5  C16  O17   double    1.208  0.020  1.208
 BV5  C16  C18   single    1.504  0.020  1.504
 BV5  C18  C19   single    1.520  0.020  1.520
 BV5  C19  C20   single    1.527  0.020  1.527
 BV5  C20  C21   single    1.528  0.020  1.528
 BV5  C20  C25   single    1.528  0.020  1.528
 BV5  C21  C22   single    1.522  0.020  1.522
 BV5  C22  N23   single    1.452  0.020  1.452
 BV5  N23  C24   single    1.452  0.020  1.452
 BV5  C24  C25   single    1.522  0.020  1.522
 BV5  C1   H1    single    0.930  0.020  1.080
 BV5  C2   H2    single    0.930  0.020  1.080
 BV5  C6   H6    single    0.930  0.020  1.080
 BV5  C3   H3    single    0.930  0.020  1.080
 BV5  N15  H15   single    0.860  0.020  1.020
 BV5  C18  H181  single    0.970  0.020  1.090
 BV5  C18  H182  single    0.970  0.020  1.090
 BV5  C19  H191  single    0.970  0.020  1.090
 BV5  C19  H192  single    0.970  0.020  1.090
 BV5  C20  H20   single    0.970  0.020  1.090
 BV5  C21  H211  single    0.970  0.020  1.090
 BV5  C21  H212  single    0.970  0.020  1.090
 BV5  C25  H251  single    0.970  0.020  1.090
 BV5  C25  H252  single    0.970  0.020  1.090
 BV5  C22  H221  single    0.970  0.020  1.090
 BV5  C22  H222  single    0.970  0.020  1.090
 BV5  N23  H23   single    0.890  0.020  1.040
 BV5  C24  H241  single    0.970  0.020  1.090
 BV5  C24  H242  single    0.970  0.020  1.090

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
 BV5  H1    C1   C6    119.07  3.000
 BV5  H1    C1   C2    120.15  3.000
 BV5  C6    C1   C2    120.77  3.000
 BV5  H2    C2   C3    119.68  3.000
 BV5  H2    C2   C1    120.40  3.000
 BV5  C3    C2   C1    119.92  3.000
 BV5  H3    C3   C4    120.34  3.000
 BV5  H3    C3   C2    120.06  3.000
 BV5  C4    C3   C2    119.60  3.000
 BV5  S12   C4   C5    121.02  3.000
 BV5  S12   C4   C3    118.67  3.000
 BV5  C5    C4   C3    120.18  3.000
 BV5  O7    C5   C6    122.07  3.000
 BV5  O7    C5   C4    117.56  3.000
 BV5  C6    C5   C4    120.36  3.000
 BV5  H6    C6   C5    121.06  3.000
 BV5  H6    C6   C1    119.77  3.000
 BV5  C5    C6   C1    119.16  3.000
 BV5  C8    O7   C5    119.46  3.000
 BV5  F11   C8   F10   108.09  3.000
 BV5  F11   C8   F9    107.33  3.000
 BV5  F10   C8   F9    108.86  3.000
 BV5  F11   C8   O7    112.54  3.000
 BV5  F10   C8   O7    107.56  3.000
 BV5  F9    C8   O7    112.35  3.000
 BV5  N15   S12  O14   104.62  3.000
 BV5  N15   S12  O13   109.91  3.000
 BV5  O14   S12  O13   119.59  3.000
 BV5  N15   S12  C4    104.06  3.000
 BV5  O14   S12  C4    109.79  3.000
 BV5  O13   S12  C4    107.79  3.000
 BV5  H15   N15  C16   120.64  3.000
 BV5  H15   N15  S12   115.40  3.000
 BV5  C16   N15  S12   123.58  3.000
 BV5  C18   C16  O17   125.59  3.000
 BV5  C18   C16  N15   113.36  3.000
 BV5  O17   C16  N15   121.05  3.000
 BV5  H182  C18  H181  105.24  3.000
 BV5  H182  C18  C19   110.36  3.000
 BV5  H181  C18  C19   111.25  3.000
 BV5  H182  C18  C16   108.78  3.000
 BV5  H181  C18  C16   106.91  3.000
 BV5  C19   C18  C16   113.88  3.000
 BV5  H192  C19  H191  106.52  3.000
 BV5  H192  C19  C20   109.57  3.000
 BV5  H191  C19  C20   108.49  3.000
 BV5  H192  C19  C18   110.00  3.000
 BV5  H191  C19  C18   109.56  3.000
 BV5  C20   C19  C18   112.51  3.000
 BV5  H20   C20  C25   107.79  3.000
 BV5  H20   C20  C21   107.66  3.000
 BV5  C25   C20  C21   109.23  3.000
 BV5  H20   C20  C19   107.70  3.000
 BV5  C25   C20  C19   113.22  3.000
 BV5  C21   C20  C19   111.03  3.000
 BV5  H212  C21  H211  107.06  3.000
 BV5  H212  C21  C22   109.26  3.000
 BV5  H211  C21  C22   109.38  3.000
 BV5  H212  C21  C20   109.45  3.000
 BV5  H211  C21  C20   110.21  3.000
 BV5  C22   C21  C20   111.38  3.000
 BV5  H222  C22  H221  106.76  3.000
 BV5  H222  C22  N23   108.84  3.000
 BV5  H221  C22  N23   112.49  3.000
 BV5  H222  C22  C21   109.96  3.000
 BV5  H221  C22  C21   108.61  3.000
 BV5  N23   C22  C21   110.11  3.000
 BV5  H23   N23  C24   109.31  3.000
 BV5  H23   N23  C22   109.38  3.000
 BV5  C24   N23  C22   111.63  3.000
 BV5  H242  C24  H241  106.75  3.000
 BV5  H242  C24  C25   109.94  3.000
 BV5  H241  C24  C25   108.54  3.000
 BV5  H242  C24  N23   108.87  3.000
 BV5  H241  C24  N23   112.44  3.000
 BV5  C25   C24  N23   110.25  3.000
 BV5  H252  C25  H251  106.96  3.000
 BV5  H252  C25  C24   108.95  3.000
 BV5  H251  C25  C24   109.32  3.000
 BV5  H252  C25  C20   111.08  3.000
 BV5  H251  C25  C20   109.38  3.000
 BV5  C24   C25  C20   111.05  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
 BV5  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BV5  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BV5  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 BV5  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 BV5  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BV5  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BV5  CONST_07  O7   C5   C6   C1    180.00   0.0  0
 BV5  CONST_08  S12  C4   C3   C2    180.00   0.0  0
 BV5  CONST_09  O7   C5   C4   C3    180.00   0.0  0
 BV5  CONST_10  S12  C4   C5   C6    180.00   0.0  0
 BV5  CONST_11  H3   C3   C2   C1    180.00   0.0  0
 BV5  CONST_12  H6   C6   C1   C2    180.00   0.0  0
 BV5  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 BV5  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 BV5  CONST_15  O17  C16  N15  S12     0.00   0.0  0
 BV5  CONST_16  C18  C16  N15  S12   180.00   0.0  0
 BV5  CONST_17  H15  N15  C16  O17   180.00   0.0  0
 BV5  Var_01    N23  C22  C21  C20   -56.83  30.0  1
 BV5  Var_02    N23  C24  C25  C20    57.21  30.0  1
 BV5  Var_03    C24  N23  C22  C21    60.79  30.0  1
 BV5  Var_04    C25  C24  N23  C22   -61.13  30.0  1
 BV5  Var_05    O13  S12  C4   C3     -6.75  30.0  2
 BV5  Var_06    C16  N15  S12  C4     62.53  30.0  3
 BV5  Var_07    F9   C8   O7   C5     39.71  30.0  3
 BV5  Var_08    C20  C19  C18  C16  -172.23  30.0  3
 BV5  Var_09    C19  C18  C16  N15   171.45  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
 BV5  chir_01  C20  C19  C21  C25  negativ

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
 BV5  plan-1  C1   0.020
 BV5  plan-1  C2   0.020
 BV5  plan-1  C3   0.020
 BV5  plan-1  C4   0.020
 BV5  plan-1  C5   0.020
 BV5  plan-1  C6   0.020
 BV5  plan-1  O7   0.020
 BV5  plan-1  S12  0.020
 BV5  plan-1  H1   0.020
 BV5  plan-1  H2   0.020
 BV5  plan-1  H6   0.020
 BV5  plan-1  H3   0.020
 BV5  plan-2  S12  0.020
 BV5  plan-2  N15  0.020
 BV5  plan-2  C16  0.020
 BV5  plan-2  O17  0.020
 BV5  plan-2  C18  0.020
 BV5  plan-2  H15  0.020

