# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 06:35:21 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
#
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
 2H2  2H2  4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide  ligand  45  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2H2
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
 2H2  O2   O  OS    0  -0.640   6.3263  -1.2712  -1.8275
 2H2  S    S  S     0   1.322   6.1243  -1.1847  -0.3922
 2H2  O1   O  OS    0  -0.640   6.4560  -2.3030   0.4713
 2H2  C13  C  CR6   0  -0.162   6.9684   0.2606   0.1919
 2H2  C18  C  CR16  0  -0.241   7.3988   1.2114  -0.7236
 2H2  C17  C  CR16  0  -0.235   8.0202   2.3620  -0.2554
 2H2  C16  C  CR16  0  -0.225   8.1964   2.5527   1.1081
 2H2  C15  C  CR16  0  -0.262   7.7583   1.5935   2.0148
 2H2  C14  C  CR16  0  -0.202   7.1458   0.4366   1.5594
 2H2  N1   N  NC1   0  -0.686   4.5164  -0.8997  -0.1543
 2H2  C12  C  CH2   0  -0.471   3.8794   0.2199  -0.8416
 2H2  C11  C  CSP   0   0.003   2.4332   0.0926  -0.7068
 2H2  C10  C  CSP   0   0.190   1.2513   0.0026  -0.5584
 2H2  C7   C  CR6   0  -0.083  -0.1557  -0.1628  -0.3652
 2H2  C6   C  CR16  0  -0.309  -1.0854   0.4759  -1.2028
 2H2  C5   C  CR16  0  -0.268  -2.4493   0.3358  -0.9739
 2H2  C8   C  CR16  0  -0.288  -0.6283  -0.9531   0.6848
 2H2  C9   C  CR16  0  -0.238  -1.9780  -1.0796   0.9068
 2H2  C4   C  CR6   0  -0.051  -2.9076  -0.4517   0.0924
 2H2  C3   C  C     0   0.516  -4.3616  -0.6193   0.4157
 2H2  O    O  O     0  -0.466  -4.7149  -0.9713   1.5382
 2H2  N    N  NH1   0  -0.616  -5.2315  -0.3892  -0.5714
 2H2  C2   C  CH2   0  -0.346  -6.6612  -0.4502  -0.3761
 2H2  C1   C  CH2   0  -0.591  -7.1903   0.8072   0.3164
 2H2  C    C  CT    0   0.906  -8.6783   0.7879   0.5087
 2H2  F    F  F     0  -0.348  -9.0873  -0.2374   1.2784
 2H2  F1   F  F     0  -0.166  -9.1233   1.9082   1.0999
 2H2  F2   F  F     0  -0.357  -9.3489   0.6759  -0.6501
 2H2  H1   H  HCR6  0   0.279   7.2578   1.0652  -1.7863
 2H2  H2   H  HCR6  0   0.279   8.3633   3.1083  -0.9606
 2H2  H3   H  HCR6  0   0.285   8.6785   3.4527   1.4660
 2H2  H4   H  HCR6  0   0.265   7.8912   1.7484   3.0774
 2H2  H5   H  HCR6  0   0.279   6.8052  -0.3083   2.2670
 2H2  H6   H  HNC1  0   0.409   4.2461  -1.0144   0.8173
 2H2  H7   H  HCH2  0   0.274   4.1981   1.1869  -0.4362
 2H2  H8   H  HCH2  0   0.301   4.1584   0.1831  -1.8956
 2H2  H9   H  HCR6  0   0.266  -0.7502   1.1029  -2.0177
 2H2  H10  H  HCR6  0   0.270  -3.1322   0.8621  -1.6270
 2H2  H11  H  HCR6  0   0.255   0.0657  -1.4684   1.3357
 2H2  H12  H  HCR6  0   0.263  -2.3165  -1.6873   1.7356
 2H2  H13  H  HNH1  0   0.415  -4.8944  -0.1240  -1.4822
 2H2  H14  H  HCH2  0   0.298  -7.1081  -0.5596  -1.3611
 2H2  H15  H  HCH2  0   0.227  -6.9107  -1.3482   0.1899
 2H2  H16  H  HCH2  0   0.301  -6.7165   0.9448   1.2901
 2H2  H17  H  HCH2  0   0.290  -6.9393   1.6812  -0.2886

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
 2H2  F1   C    single    1.343  0.020  1.343
 2H2  F2   C    single    1.343  0.020  1.343
 2H2  O    C3   double    1.228  0.020  1.228
 2H2  C    F    single    1.346  0.020  1.346
 2H2  C    C1   single    1.501  0.020  1.501
 2H2  C9   C8   aromatic  1.374  0.020  1.374
 2H2  C9   C4   aromatic  1.386  0.020  1.386
 2H2  C1   C2   single    1.530  0.020  1.530
 2H2  C3   C4   single    1.499  0.020  1.499
 2H2  C3   N    single    1.336  0.020  1.336
 2H2  C8   C7   aromatic  1.397  0.020  1.397
 2H2  O1   S    double    1.451  0.020  1.451
 2H2  C2   N    single    1.444  0.020  1.444
 2H2  C4   C5   aromatic  1.403  0.020  1.403
 2H2  O2   S    double    1.452  0.020  1.452
 2H2  C18  C17  aromatic  1.389  0.020  1.389
 2H2  C18  C13  aromatic  1.388  0.020  1.388
 2H2  S    C13  single    1.773  0.020  1.773
 2H2  S    N1   single    1.650  0.020  1.650
 2H2  C7   C10  single    1.430  0.020  1.430
 2H2  C7   C6   aromatic  1.405  0.020  1.405
 2H2  C17  C16  aromatic  1.388  0.020  1.388
 2H2  C13  C14  aromatic  1.390  0.020  1.390
 2H2  C10  C11  triple    1.195  0.020  1.195
 2H2  C5   C6   aromatic  1.390  0.020  1.390
 2H2  C11  C12  single    1.458  0.020  1.458
 2H2  N1   C12  single    1.460  0.020  1.460
 2H2  C16  C15  aromatic  1.391  0.020  1.391
 2H2  C14  C15  aromatic  1.386  0.020  1.386
 2H2  C18  H1   single    0.930  0.020  1.080
 2H2  C17  H2   single    0.930  0.020  1.080
 2H2  C16  H3   single    0.930  0.020  1.080
 2H2  C15  H4   single    0.930  0.020  1.080
 2H2  C14  H5   single    0.930  0.020  1.080
 2H2  N1   H6   single    0.890  0.020  1.040
 2H2  C12  H7   single    0.970  0.020  1.090
 2H2  C12  H8   single    0.970  0.020  1.090
 2H2  C6   H9   single    0.930  0.020  1.080
 2H2  C5   H10  single    0.930  0.020  1.080
 2H2  C8   H11  single    0.930  0.020  1.080
 2H2  C9   H12  single    0.930  0.020  1.080
 2H2  N    H13  single    0.860  0.020  1.020
 2H2  C2   H14  single    0.970  0.020  1.090
 2H2  C2   H15  single    0.970  0.020  1.090
 2H2  C1   H16  single    0.970  0.020  1.090
 2H2  C1   H17  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
 2H2  N1   S    C13  106.00  3.000
 2H2  N1   S    O1   105.67  3.000
 2H2  C13  S    O1   108.87  3.000
 2H2  N1   S    O2   106.76  3.000
 2H2  C13  S    O2   107.94  3.000
 2H2  O1   S    O2   120.69  3.000
 2H2  C14  C13  C18  121.49  3.000
 2H2  C14  C13  S    119.22  3.000
 2H2  C18  C13  S    119.26  3.000
 2H2  H1   C18  C17  120.08  3.000
 2H2  H1   C18  C13  120.98  3.000
 2H2  C17  C18  C13  118.94  3.000
 2H2  H2   C17  C16  120.33  3.000
 2H2  H2   C17  C18  119.56  3.000
 2H2  C16  C17  C18  120.11  3.000
 2H2  H3   C16  C15  119.90  3.000
 2H2  H3   C16  C17  119.72  3.000
 2H2  C15  C16  C17  120.38  3.000
 2H2  H4   C15  C14  119.77  3.000
 2H2  H4   C15  C16  120.19  3.000
 2H2  C14  C15  C16  120.04  3.000
 2H2  H5   C14  C15  119.91  3.000
 2H2  H5   C14  C13  121.05  3.000
 2H2  C15  C14  C13  119.04  3.000
 2H2  H6   N1   C12  114.91  3.000
 2H2  H6   N1   S    112.20  3.000
 2H2  C12  N1   S    119.32  3.000
 2H2  H8   C12  H7   108.23  3.000
 2H2  H8   C12  C11  109.88  3.000
 2H2  H7   C12  C11  109.35  3.000
 2H2  H8   C12  N1   108.51  3.000
 2H2  H7   C12  N1   112.06  3.000
 2H2  C11  C12  N1   108.80  3.000
 2H2  C10  C11  C12  180.00  3.000
 2H2  C7   C10  C11  180.00  3.000
 2H2  C8   C7   C6   118.79  3.000
 2H2  C6   C7   C10  121.20  3.000
 2H2  C8   C7   C10  120.00  3.000
 2H2  H9   C6   C5   119.12  3.000
 2H2  H9   C6   C7   120.51  3.000
 2H2  C5   C6   C7   120.35  3.000
 2H2  H10  C5   C4   121.73  3.000
 2H2  H10  C5   C6   118.10  3.000
 2H2  C4   C5   C6   120.16  3.000
 2H2  H11  C8   C9   119.29  3.000
 2H2  H11  C8   C7   120.31  3.000
 2H2  C9   C8   C7   120.40  3.000
 2H2  H12  C9   C4   119.64  3.000
 2H2  H12  C9   C8   118.87  3.000
 2H2  C4   C9   C8   121.48  3.000
 2H2  C3   C4   C9   118.24  3.000
 2H2  C3   C4   C5   122.94  3.000
 2H2  C9   C4   C5   118.80  3.000
 2H2  N    C3   O    122.51  3.000
 2H2  N    C3   C4   116.94  3.000
 2H2  O    C3   C4   120.54  3.000
 2H2  H13  N    C2   117.71  3.000
 2H2  H13  N    C3   119.72  3.000
 2H2  C2   N    C3   122.51  3.000
 2H2  H15  C2   H14  107.06  3.000
 2H2  H15  C2   C1   111.27  3.000
 2H2  H14  C2   C1   110.53  3.000
 2H2  H15  C2   N    109.36  3.000
 2H2  H14  C2   N    106.78  3.000
 2H2  C1   C2   N    111.65  3.000
 2H2  H17  C1   H16  107.07  3.000
 2H2  H17  C1   C    108.01  3.000
 2H2  H16  C1   C    108.53  3.000
 2H2  H17  C1   C2   109.11  3.000
 2H2  H16  C1   C2   110.93  3.000
 2H2  C    C1   C2   112.98  3.000
 2H2  F2   C    F1   106.49  3.000
 2H2  F2   C    F    106.15  3.000
 2H2  F1   C    F    106.45  3.000
 2H2  F    C    C1   112.61  3.000
 2H2  F2   C    C1   112.68  3.000
 2H2  F1   C    C1   111.98  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
 2H2  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 2H2  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 2H2  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 2H2  CONST_04  C15  C14  C13  C18     0.00   0.0  0
 2H2  CONST_05  C14  C13  C18  C17     0.00   0.0  0
 2H2  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 2H2  CONST_07  C4   C9   C8   C7      0.00   0.0  0
 2H2  CONST_08  C4   C5   C6   C7      0.00   0.0  0
 2H2  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 2H2  CONST_10  C9   C4   C5   C6      0.00   0.0  0
 2H2  CONST_11  C8   C9   C4   C5      0.00   0.0  0
 2H2  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 2H2  CONST_13  C17  C18  C13  S     180.00   0.0  0
 2H2  CONST_14  C15  C14  C13  S     180.00   0.0  0
 2H2  CONST_15  C9   C8   C7   C10   180.00   0.0  0
 2H2  CONST_16  C5   C6   C7   C10   180.00   0.0  0
 2H2  CONST_17  C3   C4   C5   C6    180.00   0.0  0
 2H2  CONST_18  C3   C4   C9   C8    180.00   0.0  0
 2H2  CONST_19  H2   C17  C18  C13   180.00   0.0  0
 2H2  CONST_20  H4   C15  C14  C13   180.00   0.0  0
 2H2  CONST_21  H3   C16  C17  C18   180.00   0.0  0
 2H2  CONST_22  H5   C14  C13  C18   180.00   0.0  0
 2H2  CONST_23  H1   C18  C17  C16   180.00   0.0  0
 2H2  CONST_24  H12  C9   C8   C7    180.00   0.0  0
 2H2  CONST_25  H10  C5   C6   C7    180.00   0.0  0
 2H2  CONST_26  H11  C8   C7   C6    180.00   0.0  0
 2H2  CONST_27  H9   C6   C7   C8    180.00   0.0  0
 2H2  CONST_28  C2   N    C3   C4    180.00   0.0  0
 2H2  CONST_29  H13  N    C3   C4      0.00   0.0  0
 2H2  CONST_30  C2   N    C3   O       0.00   0.0  0
 2H2  Var_01    C18  C13  S    O2     14.19  30.0  2
 2H2  Var_02    O    C3   C4   C5   -158.68  30.0  2
 2H2  Var_03    C12  N1   S    C13    61.70  30.0  3
 2H2  Var_04    C11  C12  N1   S     167.85  30.0  3
 2H2  Var_05    C1   C2   N    C3     77.77  30.0  1
 2H2  Var_06    C    C1   C2   N     178.80  30.0  1
 2H2  Var_07    F1   C    C1   C2   -179.09  30.0  3

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
 2H2  plan-1  S    0.020
 2H2  plan-1  C13  0.020
 2H2  plan-1  C18  0.020
 2H2  plan-1  C17  0.020
 2H2  plan-1  C16  0.020
 2H2  plan-1  C15  0.020
 2H2  plan-1  C14  0.020
 2H2  plan-1  H1   0.020
 2H2  plan-1  H2   0.020
 2H2  plan-1  H3   0.020
 2H2  plan-1  H4   0.020
 2H2  plan-1  H5   0.020
 2H2  plan-2  C11  0.020
 2H2  plan-2  C10  0.020
 2H2  plan-2  C7   0.020
 2H2  plan-2  C6   0.020
 2H2  plan-2  C5   0.020
 2H2  plan-2  C8   0.020
 2H2  plan-2  C9   0.020
 2H2  plan-2  C4   0.020
 2H2  plan-2  C3   0.020
 2H2  plan-2  H9   0.020
 2H2  plan-2  H10  0.020
 2H2  plan-2  H11  0.020
 2H2  plan-2  H12  0.020
 2H2  plan-3  C4   0.020
 2H2  plan-3  C3   0.020
 2H2  plan-3  O    0.020
 2H2  plan-3  N    0.020
 2H2  plan-3  C2   0.020
 2H2  plan-3  H13  0.020

