# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:42:44 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F
#
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
 GGK  GGK  4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide  ligand  39  24  .  2022-07-25  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_GGK
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
 GGK  C4   C  CSP   0   0.220  -2.3166  -0.3566   0.7292
 GGK  C5   C  CR6   0  -0.101  -0.9893  -0.8488   0.5735
 GGK  C6   C  CR16  0  -0.276  -0.6276  -1.5089  -0.6049
 GGK  C11  C  CH2   0  -0.291   4.1833   0.2352  -0.0953
 GGK  C7   C  CR16  0  -0.225   0.6642  -1.9669  -0.7801
 GGK  C8   C  CR6   0  -0.209   1.5981  -1.7701   0.2300
 GGK  C9   C  CR16  0  -0.224   1.2535  -1.1309   1.4137
 GGK  C10  C  CR16  0  -0.278  -0.0406  -0.6693   1.5824
 GGK  C12  C  CH2   0  -0.657   5.0858   1.1293  -0.9360
 GGK  C13  C  CT    0   0.993   5.3632   2.4558  -0.2835
 GGK  N1   N  NC1   0  -0.742  -5.4772   0.4018  -0.3415
 GGK  N2   N  NC1   0  -0.732   4.0225  -1.0303  -0.8024
 GGK  C3   C  CSP   0   0.045  -3.4380   0.0674   0.8342
 GGK  C1   C  CH3   0  -0.798  -7.3393   2.4332  -0.2335
 GGK  S1   S  S     0   1.343  -7.1039   0.6811  -0.4223
 GGK  O1   O  OS    0  -0.662  -7.5095   0.3051  -1.7660
 GGK  O2   O  OS    0  -0.669  -7.7033   0.0160   0.7243
 GGK  C2   C  CH2   0  -0.477  -4.7846   0.6094   0.9289
 GGK  S2   S  S     0   1.380   3.2736  -2.2831  -0.0377
 GGK  O3   O  OS    0  -0.649   3.9111  -2.4315   1.2583
 GGK  O4   O  OS    0  -0.649   3.2657  -3.3829  -0.9852
 GGK  F1   F  F     0  -0.311   5.9839   2.3231   0.8987
 GGK  F2   F  F     0  -0.307   6.1479   3.2257  -1.0492
 GGK  F3   F  F     0  -0.312   4.2427   3.1564  -0.0493
 GGK  H1   H  HCR6  0   0.278  -1.3616  -1.6610  -1.3840
 GGK  H2   H  HCH2  0   0.277   4.6473   0.0300   0.8680
 GGK  H3   H  HCH2  0   0.258   3.2209   0.7234   0.0879
 GGK  H4   H  HCR6  0   0.292   0.9306  -2.4756  -1.6965
 GGK  H5   H  HCR6  0   0.294   1.9767  -0.9936   2.2057
 GGK  H6   H  HCR6  0   0.278  -0.3164  -0.1668   2.4993
 GGK  H7   H  HCH2  0   0.296   6.0383   0.6284  -1.1175
 GGK  H8   H  HCH2  0   0.292   4.6257   1.3229  -1.9079
 GGK  H9   H  HNC1  0   0.421  -4.9868   0.7901  -1.1411
 GGK  H10  H  HNC1  0   0.417   3.6951  -0.9303  -1.7587
 GGK  H11  H  HCH3  0   0.296  -6.8255   2.9505  -1.0404
 GGK  H12  H  HCH3  0   0.308  -8.4084   2.6345  -0.2821
 GGK  H13  H  HCH3  0   0.293  -6.9500   2.7536   0.7306
 GGK  H14  H  HCH2  0   0.287  -4.7252   1.6658   1.2124
 GGK  H15  H  HCH2  0   0.303  -5.3307   0.0918   1.7186

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
 GGK  F2   C13  single    1.340  0.020  1.340
 GGK  O4   S2   double    1.452  0.020  1.452
 GGK  F3   C13  single    1.342  0.020  1.342
 GGK  C13  F1   single    1.342  0.020  1.342
 GGK  C13  C12  single    1.504  0.020  1.504
 GGK  C1   S1   single    1.778  0.020  1.778
 GGK  C7   C6   aromatic  1.382  0.020  1.382
 GGK  C7   C8   aromatic  1.390  0.020  1.390
 GGK  S2   O3   double    1.452  0.020  1.452
 GGK  S2   N2   single    1.648  0.020  1.648
 GGK  S2   C8   single    1.773  0.020  1.773
 GGK  C6   C5   aromatic  1.398  0.020  1.398
 GGK  C12  C11  single    1.523  0.020  1.523
 GGK  N2   C11  single    1.459  0.020  1.459
 GGK  C8   C9   aromatic  1.389  0.020  1.389
 GGK  N1   S1   single    1.652  0.020  1.652
 GGK  N1   C2   single    1.462  0.020  1.462
 GGK  S1   O1   double    1.453  0.020  1.453
 GGK  S1   O2   double    1.455  0.020  1.455
 GGK  C5   C4   single    1.424  0.020  1.424
 GGK  C5   C10  aromatic  1.397  0.020  1.397
 GGK  C4   C3   triple    1.203  0.020  1.203
 GGK  C3   C2   single    1.455  0.020  1.455
 GGK  C9   C10  aromatic  1.384  0.020  1.384
 GGK  C6   H1   single    0.930  0.020  1.080
 GGK  C11  H2   single    0.970  0.020  1.090
 GGK  C11  H3   single    0.970  0.020  1.090
 GGK  C7   H4   single    0.930  0.020  1.080
 GGK  C9   H5   single    0.930  0.020  1.080
 GGK  C10  H6   single    0.930  0.020  1.080
 GGK  C12  H7   single    0.970  0.020  1.090
 GGK  C12  H8   single    0.970  0.020  1.090
 GGK  N1   H9   single    0.890  0.020  1.040
 GGK  N2   H10  single    0.890  0.020  1.040
 GGK  C1   H11  single    0.970  0.020  1.090
 GGK  C1   H12  single    0.970  0.020  1.090
 GGK  C1   H13  single    0.970  0.020  1.090
 GGK  C2   H14  single    0.970  0.020  1.090
 GGK  C2   H15  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
 GGK  C3   C4   C5   180.00  3.000
 GGK  C10  C5   C6   119.59  3.000
 GGK  C10  C5   C4   120.65  3.000
 GGK  C6   C5   C4   119.76  3.000
 GGK  H1   C6   C7   119.78  3.000
 GGK  H1   C6   C5   119.87  3.000
 GGK  C7   C6   C5   120.35  3.000
 GGK  H3   C11  H2   108.10  3.000
 GGK  H3   C11  N2   111.79  3.000
 GGK  H2   C11  N2   108.20  3.000
 GGK  H3   C11  C12  110.57  3.000
 GGK  H2   C11  C12  110.27  3.000
 GGK  N2   C11  C12  107.88  3.000
 GGK  H4   C7   C8   121.13  3.000
 GGK  H4   C7   C6   119.58  3.000
 GGK  C8   C7   C6   119.28  3.000
 GGK  S2   C8   C9   119.76  3.000
 GGK  C9   C8   C7   121.20  3.000
 GGK  S2   C8   C7   118.98  3.000
 GGK  H5   C9   C10  119.58  3.000
 GGK  H5   C9   C8   121.12  3.000
 GGK  C10  C9   C8   119.30  3.000
 GGK  H6   C10  C9   119.79  3.000
 GGK  H6   C10  C5   119.93  3.000
 GGK  C9   C10  C5   120.28  3.000
 GGK  H8   C12  H7   107.52  3.000
 GGK  H8   C12  C13  107.90  3.000
 GGK  H7   C12  C13  108.42  3.000
 GGK  H8   C12  C11  110.20  3.000
 GGK  H7   C12  C11  109.84  3.000
 GGK  C13  C12  C11  112.80  3.000
 GGK  F3   C13  F2   106.78  3.000
 GGK  F3   C13  F1   106.50  3.000
 GGK  F2   C13  F1   106.82  3.000
 GGK  F1   C13  C12  112.35  3.000
 GGK  F3   C13  C12  112.47  3.000
 GGK  F2   C13  C12  111.52  3.000
 GGK  H9   N1   C2   113.66  3.000
 GGK  H9   N1   S1   111.86  3.000
 GGK  C2   N1   S1   119.01  3.000
 GGK  H10  N2   S2   111.43  3.000
 GGK  H10  N2   C11  113.99  3.000
 GGK  S2   N2   C11  119.00  3.000
 GGK  C2   C3   C4   180.00  3.000
 GGK  H13  C1   H12  109.66  3.000
 GGK  H13  C1   H11  110.38  3.000
 GGK  H12  C1   H11  110.05  3.000
 GGK  H13  C1   S1   109.69  3.000
 GGK  H12  C1   S1   107.91  3.000
 GGK  H11  C1   S1   109.11  3.000
 GGK  O2   S1   O1   119.70  3.000
 GGK  O2   S1   C1   108.20  3.000
 GGK  O1   S1   C1   108.44  3.000
 GGK  O2   S1   N1   106.85  3.000
 GGK  O1   S1   N1   106.04  3.000
 GGK  C1   S1   N1   106.96  3.000
 GGK  H15  C2   H14  107.31  3.000
 GGK  H15  C2   C3   109.50  3.000
 GGK  H14  C2   C3   109.02  3.000
 GGK  H15  C2   N1   108.94  3.000
 GGK  H14  C2   N1   112.80  3.000
 GGK  C3   C2   N1   109.22  3.000
 GGK  O4   S2   O3   120.50  3.000
 GGK  O3   S2   N2   107.00  3.000
 GGK  O4   S2   N2   106.00  3.000
 GGK  N2   S2   C8   106.24  3.000
 GGK  O3   S2   C8   108.04  3.000
 GGK  O4   S2   C8   108.22  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
 GGK  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 GGK  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 GGK  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 GGK  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 GGK  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 GGK  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 GGK  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 GGK  CONST_08  C9   C10  C5   C4    180.00   0.0  0
 GGK  CONST_09  S2   C8   C7   C6    180.00   0.0  0
 GGK  CONST_10  S2   C8   C9   C10   180.00   0.0  0
 GGK  CONST_11  H4   C7   C6   C5    180.00   0.0  0
 GGK  CONST_12  H5   C9   C10  C5    180.00   0.0  0
 GGK  CONST_13  H6   C10  C5   C6    180.00   0.0  0
 GGK  CONST_14  H1   C6   C7   C8    180.00   0.0  0
 GGK  Var_01    O4   S2   C8   C7    -27.54  30.0  2
 GGK  Var_02    C8   S2   N2   C11    64.94  30.0  1
 GGK  Var_03    N1   C2   C3   C4     62.56  30.0  3
 GGK  Var_04    F2   C13  C12  C11  -179.42  30.0  3
 GGK  Var_05    S2   N2   C11  C12   171.28  30.0  2
 GGK  Var_06    N2   C11  C12  C13  -178.12  30.0  3
 GGK  Var_07    S1   N1   C2   C3    169.30  30.0  1
 GGK  Var_08    C2   N1   S1   C1     68.18  30.0  1
 GGK  Var_09    H11  C1   S1   N1     60.58  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
 GGK  plan-1  C4   0.020
 GGK  plan-1  C5   0.020
 GGK  plan-1  C6   0.020
 GGK  plan-1  C7   0.020
 GGK  plan-1  C8   0.020
 GGK  plan-1  C9   0.020
 GGK  plan-1  C10  0.020
 GGK  plan-1  C3   0.020
 GGK  plan-1  S2   0.020
 GGK  plan-1  H1   0.020
 GGK  plan-1  H4   0.020
 GGK  plan-1  H5   0.020
 GGK  plan-1  H6   0.020

