# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:50:31 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O
#
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
 885  885  1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline  ligand  35  20  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_885
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
 885  C1    C   CH3   0  -0.719  -3.8424   1.6373  -1.0198
 885  C2    C   CR6   0   0.161  -2.8453   0.7120  -0.3937
 885  C3    C   CR16  0  -0.317  -1.5909   1.1493  -0.0079
 885  C4    C   CR6   0  -0.241  -0.6405   0.3059   0.5681
 885  C5    C   CR6   0   0.349  -0.9352  -1.0498   0.8163
 885  C6    C   CR16  0  -0.264  -2.2095  -1.4932   0.4323
 885  C7    C   CR6   0  -0.097  -3.1147  -0.6379  -0.1552
 885  CL    CL  CL    0  -0.110  -4.6600  -1.2766  -0.6023
 885  N1    N   NH2   0  -0.876  -0.0572  -1.9470   1.3498
 885  S1    S   S     0   1.384   0.9495   1.0058   0.9103
 885  O1    O   OS    0  -0.658   1.5445   0.2963   2.0380
 885  O2    O   OS    0  -0.641   0.7912   2.4479   0.9788
 885  N2    N   N     0  -0.591   1.9091   0.6963  -0.3803
 885  C8    C   CH2   0  -0.280   1.5885   1.2837  -1.6917
 885  C9    C   CH2   0  -0.472   1.7729   0.1147  -2.6469
 885  C10   C   CH2   0  -0.471   2.8964  -0.6853  -2.0011
 885  C11   C   CH1   0  -0.189   2.5533  -0.6054  -0.5034
 885  C12   C   C     0   0.554   3.8004  -0.6832   0.3476
 885  O3    O   OH1   0  -0.591   4.1212  -1.9456   0.5912
 885  O4    O   O     0  -0.428   4.4486   0.2629   0.7068
 885  H11A  H   HCH3  0   0.250  -4.1409   1.2934  -2.0111
 885  H12   H   HCH3  0   0.250  -4.7497   1.7181  -0.4195
 885  H13   H   HCH3  0   0.253  -3.4236   2.6363  -1.1267
 885  H3    H   HCR6  0   0.285  -1.3469   2.1925  -0.1602
 885  H6    H   HCR6  0   0.291  -2.4793  -2.5267   0.6089
 885  HN11  H   HNH2  0   0.401   0.6706  -1.5949   1.9498
 885  HN12  H   HNH2  0   0.397  -0.4502  -2.8204   1.6603
 885  H81   H   HCH2  0   0.266   0.5757   1.6867  -1.7245
 885  H82   H   HCH2  0   0.264   2.2798   2.0998  -1.9069
 885  H91   H   HCH2  0   0.249   0.8594  -0.4822  -2.6873
 885  H92   H   HCH2  0   0.268   2.0137   0.4401  -3.6576
 885  H101  H   HCH2  0   0.278   2.9478  -1.7182  -2.3395
 885  H102  H   HCH2  0   0.259   3.8603  -0.2133  -2.2033
 885  H11   H   HCH1  0   0.300   1.8775  -1.4279  -0.2531
 885  HO3   H   HOH1  0   0.486   4.9553  -1.9913   1.0828

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
 885  C1   C2    single    1.498  0.020  1.498
 885  C1   H11A  single    0.970  0.020  1.090
 885  C1   H12   single    0.970  0.020  1.090
 885  C1   H13   single    0.970  0.020  1.090
 885  C2   C3    aromatic  1.383  0.020  1.383
 885  C2   C7    aromatic  1.397  0.020  1.397
 885  C3   C4    aromatic  1.395  0.020  1.395
 885  C3   H3    single    0.930  0.020  1.080
 885  C4   C5    aromatic  1.409  0.020  1.409
 885  C4   S1    single    1.771  0.020  1.771
 885  C5   C6    aromatic  1.403  0.020  1.403
 885  C5   N1    single    1.364  0.020  1.364
 885  C6   C7    aromatic  1.377  0.020  1.377
 885  C6   H6    single    0.930  0.020  1.080
 885  C7   CL    single    1.731  0.020  1.731
 885  N1   HN11  single    0.890  0.020  1.040
 885  N1   HN12  single    0.890  0.020  1.040
 885  S1   O1    double    1.459  0.020  1.459
 885  S1   O2    double    1.452  0.020  1.452
 885  S1   N2    single    1.638  0.020  1.638
 885  N2   C8    single    1.472  0.020  1.472
 885  N2   C11   single    1.458  0.020  1.458
 885  C8   C9    single    1.521  0.020  1.521
 885  C8   H81   single    0.970  0.020  1.090
 885  C8   H82   single    0.970  0.020  1.090
 885  C9   C10   single    1.523  0.020  1.523
 885  C9   H91   single    0.970  0.020  1.090
 885  C9   H92   single    0.970  0.020  1.090
 885  C10  C11   single    1.539  0.020  1.539
 885  C10  H101  single    0.970  0.020  1.090
 885  C10  H102  single    0.970  0.020  1.090
 885  C11  C12   single    1.512  0.020  1.512
 885  C11  H11   single    0.970  0.020  1.090
 885  C12  O3    single    1.325  0.020  1.325
 885  C12  O4    double    1.202  0.020  1.202
 885  O3   HO3   single    0.850  0.020  0.980

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
 885  H13   C1   H12   107.82  3.000
 885  H13   C1   H11A  107.79  3.000
 885  H12   C1   H11A  107.20  3.000
 885  H13   C1   C2    110.61  3.000
 885  H12   C1   C2    111.68  3.000
 885  H11A  C1   C2    111.55  3.000
 885  C7    C2   C3    115.64  3.000
 885  C7    C2   C1    122.69  3.000
 885  C3    C2   C1    121.67  3.000
 885  H3    C3   C4    119.16  3.000
 885  H3    C3   C2    118.03  3.000
 885  C4    C3   C2    122.80  3.000
 885  S1    C4   C5    122.27  3.000
 885  S1    C4   C3    116.91  3.000
 885  C5    C4   C3    120.78  3.000
 885  N1    C5   C6    118.94  3.000
 885  N1    C5   C4    124.54  3.000
 885  C6    C5   C4    116.47  3.000
 885  H6    C6   C7    119.92  3.000
 885  H6    C6   C5    118.90  3.000
 885  C7    C6   C5    121.18  3.000
 885  CL    C7   C6    117.90  3.000
 885  CL    C7   C2    118.99  3.000
 885  C6    C7   C2    123.11  3.000
 885  HN12  N1   HN11  113.69  3.000
 885  HN12  N1   C5    116.10  3.000
 885  HN11  N1   C5    117.92  3.000
 885  N2    S1   O2    106.78  3.000
 885  N2    S1   O1    106.15  3.000
 885  O2    S1   O1    119.39  3.000
 885  N2    S1   C4    107.41  3.000
 885  O2    S1   C4    107.68  3.000
 885  O1    S1   C4    108.87  3.000
 885  C11   N2   C8    112.17  3.000
 885  C11   N2   S1    119.62  3.000
 885  C8    N2   S1    119.93  3.000
 885  H82   C8   H81   107.83  3.000
 885  H82   C8   C9    111.98  3.000
 885  H81   C8   C9    112.20  3.000
 885  H82   C8   N2    109.64  3.000
 885  H81   C8   N2    112.11  3.000
 885  C9    C8   N2    103.08  3.000
 885  H92   C9   H91   108.30  3.000
 885  H92   C9   C10   112.80  3.000
 885  H91   C9   C10   110.22  3.000
 885  H92   C9   C8    112.34  3.000
 885  H91   C9   C8    109.99  3.000
 885  C10   C9   C8    103.12  3.000
 885  H102  C10  H101  108.12  3.000
 885  H102  C10  C11   110.77  3.000
 885  H101  C10  C11   111.26  3.000
 885  H102  C10  C9    110.21  3.000
 885  H101  C10  C9    113.68  3.000
 885  C11   C10  C9    102.77  3.000
 885  H11   C11  C12   110.01  3.000
 885  H11   C11  C10   108.76  3.000
 885  C12   C11  C10   111.18  3.000
 885  H11   C11  N2    112.29  3.000
 885  C12   C11  N2    111.28  3.000
 885  C10   C11  N2    103.13  3.000
 885  O4    C12  O3    124.37  3.000
 885  O4    C12  C11   124.93  3.000
 885  O3    C12  C11   110.62  3.000
 885  HO3   O3   C12   110.27  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
 885  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 885  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 885  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 885  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 885  CONST_05  C7    C2   C3   C4     0.00   0.0  0
 885  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 885  CONST_07  C4    C3   C2   C1   180.00   0.0  0
 885  CONST_08  C6    C7   C2   C1   180.00   0.0  0
 885  CONST_09  S1    C4   C3   C2   180.00   0.0  0
 885  CONST_10  CL    C7   C2   C3   180.00   0.0  0
 885  CONST_11  N1    C5   C4   C3   180.00   0.0  0
 885  CONST_12  CL    C7   C6   C5   180.00   0.0  0
 885  CONST_13  S1    C4   C5   C6   180.00   0.0  0
 885  CONST_14  N1    C5   C6   C7   180.00   0.0  0
 885  CONST_15  H6    C6   C7   C2   180.00   0.0  0
 885  CONST_16  H3    C3   C4   C5   180.00   0.0  0
 885  CONST_18  HN12  N1   C5   C4   180.00   0.0  0
 885  CONST_19  HO3   O3   C12  C11  180.00   0.0  0
 885  Var_01    C10   C9   C8   N2   -32.58  30.0  1
 885  Var_02    C11   C10  C9   C8    39.92  30.0  1
 885  Var_03    C11   N2   C8   C9    13.12  30.0  1
 885  Var_04    N2    S1   C4   C3   -93.54  30.0  2
 885  Var_05    C8    N2   S1   C4    64.25  30.0  3
 885  Var_06    H11A  C1   C2   C3   121.06  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
 885  chir_01  C11  N2  C10  C12  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
 885  plan-1  C1    0.020
 885  plan-1  C2    0.020
 885  plan-1  C3    0.020
 885  plan-1  C4    0.020
 885  plan-1  C5    0.020
 885  plan-1  C6    0.020
 885  plan-1  C7    0.020
 885  plan-1  CL    0.020
 885  plan-1  N1    0.020
 885  plan-1  S1    0.020
 885  plan-1  H3    0.020
 885  plan-1  H6    0.020
 885  plan-2  C5    0.020
 885  plan-2  N1    0.020
 885  plan-2  HN11  0.020
 885  plan-2  HN12  0.020
 885  plan-3  C11   0.020
 885  plan-3  C12   0.020
 885  plan-3  O3    0.020
 885  plan-3  O4    0.020
 885  plan-3  HO3   0.020

