# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:57:03 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCN(C1)[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
 WNM  WNM  (3S)-1-(phenylsulfonyl)pyrrolidin-3-amine  ligand  29  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WNM
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
 WNM  C10  C  CR6   0  -0.187  -17.7093  31.3345  -14.9589
 WNM  C13  C  CR16  0  -0.237  -16.4444  31.5224  -17.4073
 WNM  C15  C  CR16  0  -0.243  -17.8412  32.4984  -15.7086
 WNM  C02  C  CR15  0  -0.141  -15.8379  33.4718  -11.5079
 WNM  C03  C  CH2   0  -0.474  -15.0616  32.2438  -11.9715
 WNM  C04  C  CH2   0  -0.270  -16.1168  31.1454  -12.0170
 WNM  C06  C  CH2   0  -0.266  -17.1345  33.3337  -12.2965
 WNM  C11  C  CR16  0  -0.243  -16.9621  30.2590  -15.4260
 WNM  C12  C  CR16  0  -0.243  -16.3279  30.3610  -16.6554
 WNM  C14  C  CR16  0  -0.243  -17.2020  32.5866  -16.9362
 WNM  N01  N  NH2   0  -0.796  -16.1138  33.3691  -10.0847
 WNM  N05  N  NR5   0  -0.581  -17.3598  31.8823  -12.3086
 WNM  O08  O  OS    0  -0.658  -19.6017  32.1393  -13.3418
 WNM  O09  O  OS    0  -0.655  -18.6106  29.8477  -13.0059
 WNM  S07  S  S     0   1.383  -18.4491  31.2517  -13.3486
 WNM  H1   H  HCR6  0   0.272  -15.9483  31.5963  -18.3660
 WNM  H2   H  HCR6  0   0.285  -18.4420  33.3248  -15.3536
 WNM  H3   H  HCR5  0   0.244  -15.3291  34.4002  -11.7951
 WNM  H5   H  HCH2  0   0.246  -14.6589  32.4226  -12.9705
 WNM  H6   H  HCH2  0   0.256  -16.2139  30.6290  -11.0626
 WNM  H7   H  HCH2  0   0.252  -15.8872  30.3992  -12.7791
 WNM  H8   H  HCH2  0   0.243  -16.9914  33.7377  -13.3051
 WNM  H9   H  HCH2  0   0.267  -17.9685  33.8578  -11.8311
 WNM  H10  H  HCR6  0   0.284  -16.8820  29.3459  -14.8520
 WNM  H11  H  HCR6  0   0.273  -15.7468  29.5279  -17.0271
 WNM  H12  H  HCR6  0   0.273  -17.3009  33.4871  -17.5271
 WNM  H13  H  HNH2  0   0.349  -15.2431  33.4155   -9.5702
 WNM  H14  H  HNH2  0   0.349  -16.6558  34.1690   -9.7818
 WNM  H4   H  HCH2  0   0.261  -14.2269  31.9919  -11.3166

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
 WNM  C13  C14  aromatic  1.389  0.020  1.389
 WNM  C13  C12  aromatic  1.389  0.020  1.389
 WNM  C14  C15  aromatic  1.387  0.020  1.387
 WNM  C12  C11  aromatic  1.387  0.020  1.387
 WNM  C15  C10  aromatic  1.391  0.020  1.391
 WNM  C11  C10  aromatic  1.390  0.020  1.390
 WNM  C10  S07  single    1.774  0.020  1.774
 WNM  S07  O08  double    1.455  0.020  1.455
 WNM  S07  O09  double    1.454  0.020  1.454
 WNM  S07  N05  single    1.633  0.020  1.633
 WNM  N05  C06  single    1.469  0.020  1.469
 WNM  N05  C04  single    1.474  0.020  1.474
 WNM  C06  C02  single    1.524  0.020  1.524
 WNM  C04  C03  single    1.524  0.020  1.524
 WNM  C02  C03  single    1.525  0.020  1.525
 WNM  C02  N01  single    1.453  0.020  1.453
 WNM  C13  H1   single    0.930  0.020  1.080
 WNM  C15  H2   single    0.930  0.020  1.080
 WNM  C02  H3   single    0.970  0.020  1.090
 WNM  C03  H4   single    0.970  0.020  1.090
 WNM  C03  H5   single    0.970  0.020  1.090
 WNM  C04  H6   single    0.970  0.020  1.090
 WNM  C04  H7   single    0.970  0.020  1.090
 WNM  C06  H8   single    0.970  0.020  1.090
 WNM  C06  H9   single    0.970  0.020  1.090
 WNM  C11  H10  single    0.930  0.020  1.080
 WNM  C12  H11  single    0.930  0.020  1.080
 WNM  C14  H12  single    0.930  0.020  1.080
 WNM  N01  H13  single    0.890  0.020  1.040
 WNM  N01  H14  single    0.890  0.020  1.040

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
 WNM  S07  C10  C11  119.54  3.000
 WNM  S07  C10  C15  119.26  3.000
 WNM  C11  C10  C15  121.14  3.000
 WNM  H1   C13  C14  119.90  3.000
 WNM  H1   C13  C12  119.90  3.000
 WNM  C14  C13  C12  120.20  3.000
 WNM  H2   C15  C14  119.87  3.000
 WNM  H2   C15  C10  121.01  3.000
 WNM  C14  C15  C10  119.12  3.000
 WNM  H3   C02  N01  113.85  3.000
 WNM  H3   C02  C06  109.62  3.000
 WNM  N01  C02  C06  109.81  3.000
 WNM  H3   C02  C03  111.45  3.000
 WNM  N01  C02  C03  109.72  3.000
 WNM  C06  C02  C03  101.70  3.000
 WNM  H5   C03  H4   107.75  3.000
 WNM  H5   C03  C04  110.25  3.000
 WNM  H4   C03  C04  112.43  3.000
 WNM  H5   C03  C02  109.51  3.000
 WNM  H4   C03  C02  113.14  3.000
 WNM  C04  C03  C02  103.71  3.000
 WNM  H7   C04  H6   107.85  3.000
 WNM  H7   C04  N05  112.41  3.000
 WNM  H6   C04  N05  109.58  3.000
 WNM  H7   C04  C03  111.60  3.000
 WNM  H6   C04  C03  112.16  3.000
 WNM  N05  C04  C03  103.27  3.000
 WNM  H9   C06  H8   108.41  3.000
 WNM  H9   C06  N05  111.19  3.000
 WNM  H8   C06  N05  112.13  3.000
 WNM  H9   C06  C02  112.74  3.000
 WNM  H8   C06  C02  109.38  3.000
 WNM  N05  C06  C02  102.96  3.000
 WNM  H10  C11  C12  119.91  3.000
 WNM  H10  C11  C10  120.97  3.000
 WNM  C12  C11  C10  119.12  3.000
 WNM  H11  C12  C11  119.58  3.000
 WNM  H11  C12  C13  120.21  3.000
 WNM  C11  C12  C13  120.20  3.000
 WNM  H12  C14  C15  119.63  3.000
 WNM  H12  C14  C13  120.17  3.000
 WNM  C15  C14  C13  120.20  3.000
 WNM  H14  N01  H13  105.79  3.000
 WNM  H14  N01  C02  109.80  3.000
 WNM  H13  N01  C02  109.33  3.000
 WNM  S07  N05  C06  119.29  3.000
 WNM  C06  N05  C04  111.28  3.000
 WNM  S07  N05  C04  119.70  3.000
 WNM  O09  S07  O08  120.00  3.000
 WNM  O09  S07  N05  107.27  3.000
 WNM  O08  S07  N05  106.85  3.000
 WNM  N05  S07  C10  106.38  3.000
 WNM  O09  S07  C10  107.78  3.000
 WNM  O08  S07  C10  107.83  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
 WNM  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 WNM  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 WNM  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 WNM  CONST_04  C12  C11  C10  C15    0.00   0.0  0
 WNM  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 WNM  CONST_06  C14  C15  C10  C11    0.00   0.0  0
 WNM  CONST_07  S07  C10  C11  C12  180.00   0.0  0
 WNM  CONST_08  S07  C10  C15  C14  180.00   0.0  0
 WNM  CONST_09  H12  C14  C15  C10  180.00   0.0  0
 WNM  CONST_10  H11  C12  C11  C10  180.00   0.0  0
 WNM  CONST_11  H2   C15  C14  C13  180.00   0.0  0
 WNM  CONST_12  H10  C11  C12  C13  180.00   0.0  0
 WNM  CONST_13  H1   C13  C14  C15  180.00   0.0  0
 WNM  Var_01    C04  N05  C06  C02  -19.51  30.0  1
 WNM  Var_02    N05  C04  C03  C02   29.12  30.0  1
 WNM  Var_03    C06  N05  C04  C03   -5.95  30.0  1
 WNM  Var_04    N05  S07  C10  C15  -86.27  30.0  2

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
 WNM  chir_01  C02  C06  C03  N01  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
 WNM  plan-1  C10  0.020
 WNM  plan-1  C13  0.020
 WNM  plan-1  C15  0.020
 WNM  plan-1  C11  0.020
 WNM  plan-1  C12  0.020
 WNM  plan-1  C14  0.020
 WNM  plan-1  S07  0.020
 WNM  plan-1  H1   0.020
 WNM  plan-1  H2   0.020
 WNM  plan-1  H10  0.020
 WNM  plan-1  H11  0.020
 WNM  plan-1  H12  0.020

