# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:10:33 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-cyclohexyl-4-methanoyl-~{N}-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1CCCCC1)[S](=O)(=O)c2ccc(C=O)cc2
#
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
 UHT  UHT  ~{N}-cyclohexyl-4-methanoyl-~{N}-methyl-benzenesulfonamide  ligand  38  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UHT
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
 UHT  C10  C  CH3   0  -0.546  17.8170  19.8139  -1.8015
 UHT  C13  C  CH2   0  -0.433  14.8127  18.6518   1.2198
 UHT  C15  C  CH2   0  -0.438  13.4304  19.0071  -0.8508
 UHT  C03  C  CR6   0  -0.005  19.4425  21.9518   3.0167
 UHT  C04  C  CR16  0  -0.251  18.0954  22.3084   2.9882
 UHT  C05  C  CR16  0  -0.224  17.4355  22.4211   1.7796
 UHT  C06  C  CR6   0  -0.185  18.1318  22.1752   0.6004
 UHT  C11  C  CH1   0  -0.097  15.6460  20.1638  -0.5946
 UHT  C12  C  CH2   0  -0.430  16.0506  19.1663   0.4889
 UHT  C14  C  CH2   0  -0.430  13.8150  18.0270   0.2510
 UHT  C16  C  CH2   0  -0.415  14.6605  19.5416  -1.5805
 UHT  C18  C  CR16  0  -0.221  19.4759  21.8264   0.6114
 UHT  C19  C  CR16  0  -0.264  20.1262  21.7121   1.8297
 UHT  N09  N  N     0  -0.568  16.7961  20.7377  -1.3202
 UHT  O08  O  OS    0  -0.645  18.2438  22.6745  -1.9565
 UHT  O17  O  OS    0  -0.644  16.0780  23.0658  -0.7489
 UHT  S07  S  S     0   1.372  17.2727  22.2653  -0.9565
 UHT  H1   H  HCH3  0   0.269  17.3180  18.9416  -2.2174
 UHT  H2   H  HCH3  0   0.272  18.3979  20.2670  -2.5991
 UHT  H3   H  HCH3  0   0.243  18.4951  19.4743  -1.0145
 UHT  H4   H  HCH2  0   0.216  14.3350  19.4822   1.7508
 UHT  H5   H  HCH2  0   0.234  15.1098  17.9277   1.9812
 UHT  H6   H  HCH2  0   0.216  12.8747  19.8450  -0.4162
 UHT  H7   H  HCH2  0   0.234  12.7579  18.5306  -1.5673
 UHT  H8   H  H     0   0.206  21.2338  21.5508   4.1934
 UHT  H11  H  HCR6  0   0.279  17.5632  22.5034   3.9098
 UHT  H12  H  HCR6  0   0.290  16.3922  22.7040   1.7593
 UHT  H13  H  HCH1  0   0.261  15.1271  20.9906  -0.1050
 UHT  H14  H  HCH2  0   0.226  16.5804  18.3185   0.0433
 UHT  H15  H  HCH2  0   0.241  16.7401  19.6349   1.1958
 UHT  H16  H  HCH2  0   0.230  12.9241  17.6948   0.7888
 UHT  H17  H  HCH2  0   0.212  14.2591  17.1328  -0.1993
 UHT  H18  H  HCH2  0   0.221  15.1392  18.7199  -2.1233
 UHT  H19  H  HCH2  0   0.239  14.3708  20.2884  -2.3222
 UHT  H20  H  HCR6  0   0.292  20.0180  21.6540  -0.3081
 UHT  H21  H  HCR6  0   0.283  21.1749  21.4410   1.8536
 UHT  O1   O  O     0  -0.362  19.6726  22.0168   5.3782
 UHT  C02  C  C1    0   0.123  20.1710  21.8309   4.2954

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
 UHT  O08  S07  double    1.453  0.020  1.453
 UHT  C10  N09  single    1.459  0.020  1.459
 UHT  C16  C15  single    1.527  0.020  1.527
 UHT  C16  C11  single    1.527  0.020  1.527
 UHT  N09  S07  single    1.641  0.020  1.641
 UHT  N09  C11  single    1.476  0.020  1.476
 UHT  S07  O17  double    1.453  0.020  1.453
 UHT  S07  C06  single    1.780  0.020  1.780
 UHT  C15  C14  single    1.524  0.020  1.524
 UHT  C11  C12  single    1.527  0.020  1.527
 UHT  C14  C13  single    1.525  0.020  1.525
 UHT  C12  C13  single    1.527  0.020  1.527
 UHT  C06  C18  aromatic  1.389  0.020  1.389
 UHT  C06  C05  aromatic  1.391  0.020  1.391
 UHT  C18  C19  aromatic  1.386  0.020  1.386
 UHT  C05  C04  aromatic  1.382  0.020  1.382
 UHT  C19  C03  aromatic  1.391  0.020  1.391
 UHT  C04  C03  aromatic  1.394  0.020  1.394
 UHT  C03  C02  single    1.477  0.020  1.477
 UHT  C10  H1   single    0.970  0.020  1.090
 UHT  C10  H2   single    0.970  0.020  1.090
 UHT  C10  H3   single    0.970  0.020  1.090
 UHT  C13  H4   single    0.970  0.020  1.090
 UHT  C13  H5   single    0.970  0.020  1.090
 UHT  C15  H6   single    0.970  0.020  1.090
 UHT  C15  H7   single    0.970  0.020  1.090
 UHT  C02  H8   single    0.930  0.020  1.080
 UHT  C04  H11  single    0.930  0.020  1.080
 UHT  C05  H12  single    0.930  0.020  1.080
 UHT  C11  H13  single    0.970  0.020  1.090
 UHT  C12  H14  single    0.970  0.020  1.090
 UHT  C12  H15  single    0.970  0.020  1.090
 UHT  C14  H16  single    0.970  0.020  1.090
 UHT  C14  H17  single    0.970  0.020  1.090
 UHT  C16  H18  single    0.970  0.020  1.090
 UHT  C16  H19  single    0.970  0.020  1.090
 UHT  C18  H20  single    0.930  0.020  1.080
 UHT  C19  H21  single    0.930  0.020  1.080
 UHT  C02  O1   double    1.206  0.020  1.206

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
 UHT  H3   C10  H2   109.07  3.000
 UHT  H3   C10  H1   108.11  3.000
 UHT  H2   C10  H1   107.41  3.000
 UHT  H3   C10  N09  113.17  3.000
 UHT  H2   C10  N09  110.65  3.000
 UHT  H1   C10  N09  108.24  3.000
 UHT  H5   C13  H4   106.46  3.000
 UHT  H5   C13  C14  110.45  3.000
 UHT  H4   C13  C14  109.48  3.000
 UHT  H5   C13  C12  109.67  3.000
 UHT  H4   C13  C12  109.28  3.000
 UHT  C14  C13  C12  111.38  3.000
 UHT  H7   C15  H6   106.36  3.000
 UHT  H7   C15  C16  109.59  3.000
 UHT  H6   C15  C16  109.30  3.000
 UHT  H7   C15  C14  110.43  3.000
 UHT  H6   C15  C14  109.46  3.000
 UHT  C16  C15  C14  111.55  3.000
 UHT  C19  C03  C04  120.12  3.000
 UHT  C04  C03  C02  121.03  3.000
 UHT  C19  C03  C02  118.85  3.000
 UHT  H11  C04  C05  119.70  3.000
 UHT  H11  C04  C03  120.27  3.000
 UHT  C05  C04  C03  120.02  3.000
 UHT  H12  C05  C06  120.88  3.000
 UHT  H12  C05  C04  119.91  3.000
 UHT  C06  C05  C04  119.21  3.000
 UHT  S07  C06  C18  119.13  3.000
 UHT  C18  C06  C05  121.47  3.000
 UHT  S07  C06  C05  119.38  3.000
 UHT  H13  C11  N09  107.23  3.000
 UHT  H13  C11  C16  106.94  3.000
 UHT  N09  C11  C16  110.12  3.000
 UHT  H13  C11  C12  107.60  3.000
 UHT  N09  C11  C12  113.35  3.000
 UHT  C16  C11  C12  111.29  3.000
 UHT  H15  C12  H14  106.86  3.000
 UHT  H15  C12  C11  110.24  3.000
 UHT  H14  C12  C11  110.20  3.000
 UHT  H15  C12  C13  110.26  3.000
 UHT  H14  C12  C13  109.04  3.000
 UHT  C11  C12  C13  110.17  3.000
 UHT  H17  C14  H16  106.55  3.000
 UHT  H17  C14  C15  109.28  3.000
 UHT  H16  C14  C15  110.22  3.000
 UHT  H17  C14  C13  109.30  3.000
 UHT  H16  C14  C13  110.21  3.000
 UHT  C15  C14  C13  111.16  3.000
 UHT  H19  C16  H18  107.01  3.000
 UHT  H19  C16  C11  109.35  3.000
 UHT  H18  C16  C11  110.10  3.000
 UHT  H19  C16  C15  110.51  3.000
 UHT  H18  C16  C15  109.05  3.000
 UHT  C11  C16  C15  110.74  3.000
 UHT  H20  C18  C19  119.95  3.000
 UHT  H20  C18  C06  121.23  3.000
 UHT  C19  C18  C06  118.82  3.000
 UHT  H21  C19  C18  119.63  3.000
 UHT  H21  C19  C03  120.01  3.000
 UHT  C18  C19  C03  120.36  3.000
 UHT  S07  N09  C11  118.64  3.000
 UHT  C11  N09  C10  117.48  3.000
 UHT  S07  N09  C10  117.35  3.000
 UHT  O17  S07  O08  119.52  3.000
 UHT  O17  S07  N09  107.80  3.000
 UHT  O08  S07  N09  107.69  3.000
 UHT  O17  S07  C06  107.44  3.000
 UHT  N09  S07  C06  106.67  3.000
 UHT  O08  S07  C06  107.08  3.000
 UHT  O1   C02  H8   121.32  3.000
 UHT  O1   C02  C03  124.12  3.000
 UHT  H8   C02  C03  114.57  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
 UHT  CONST_01  C06  C18  C19  C03    0.00   0.0  0
 UHT  CONST_02  C06  C05  C04  C03    0.00   0.0  0
 UHT  CONST_03  C18  C06  C05  C04    0.00   0.0  0
 UHT  CONST_04  C18  C19  C03  C04    0.00   0.0  0
 UHT  CONST_05  C19  C18  C06  C05    0.00   0.0  0
 UHT  CONST_06  C19  C03  C04  C05    0.00   0.0  0
 UHT  CONST_07  C18  C19  C03  C02  180.00   0.0  0
 UHT  CONST_08  C05  C04  C03  C02  180.00   0.0  0
 UHT  CONST_09  S07  C06  C05  C04  180.00   0.0  0
 UHT  CONST_10  S07  C06  C18  C19  180.00   0.0  0
 UHT  CONST_11  H20  C18  C19  C03  180.00   0.0  0
 UHT  CONST_12  H12  C05  C04  C03  180.00   0.0  0
 UHT  CONST_13  H21  C19  C03  C04  180.00   0.0  0
 UHT  CONST_14  H11  C04  C05  C06  180.00   0.0  0
 UHT  Var_01    C16  C15  C14  C13   54.83  30.0  1
 UHT  Var_02    C12  C13  C14  C15  -55.67  30.0  1
 UHT  Var_03    C14  C15  C16  C11  -55.08  30.0  1
 UHT  Var_04    C14  C13  C12  C11   56.52  30.0  1
 UHT  Var_05    O1   C02  C03  C04    0.46  30.0  2
 UHT  Var_06    O08  S07  C06  C05  150.38  30.0  2
 UHT  Var_07    C11  N09  S07  C06   75.46  30.0  1
 UHT  Var_08    H1   C10  N09  C11   42.04  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
 UHT  chir_01  C11  C16  N09  C12  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
 UHT  plan-1  C03  0.020
 UHT  plan-1  C04  0.020
 UHT  plan-1  C05  0.020
 UHT  plan-1  C06  0.020
 UHT  plan-1  C18  0.020
 UHT  plan-1  C19  0.020
 UHT  plan-1  S07  0.020
 UHT  plan-1  H11  0.020
 UHT  plan-1  H12  0.020
 UHT  plan-1  H20  0.020
 UHT  plan-1  H21  0.020
 UHT  plan-1  C02  0.020
 UHT  plan-2  C03  0.020
 UHT  plan-2  H8   0.020
 UHT  plan-2  O1   0.020
 UHT  plan-2  C02  0.020

