# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:40:27 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  34  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.720  -4.0754   2.0342  -0.4449
 885  C2    C   CR6    0   0.158  -3.0823   0.9572  -0.1333
 885  C3    C   CR16   0  -0.325  -1.7578   1.2517   0.1509
 885  C4    C   CR6    0  -0.241  -0.8157   0.2715   0.4388
 885  C5    C   CR6    0   0.362  -1.1742  -1.0898   0.4698
 885  C6    C   CR16   0  -0.276  -2.5123  -1.3942   0.1821
 885  C7    C   CR6    0  -0.100  -3.4181  -0.3969  -0.1107
 885  CL    CL  CL     0  -0.118  -5.0512  -0.8634  -0.4581
 885  N1    N   NH2    0  -0.859  -0.2926  -2.1002   0.7128
 885  S1    S   S      0   1.413   0.8625   0.7616   0.7315
 885  O1    O   OS     0  -0.676   1.3403   0.0610   1.9224
 885  O2    O   OS     0  -0.653   0.8766   2.2173   0.7230
 885  N2    N   N      0  -0.624   1.6347   0.1210  -0.5377
 885  C8    C   CH2    0  -0.259   1.3828   0.5979  -1.8899
 885  C9    C   CH2    0  -0.452   2.0815  -0.4755  -2.7097
 885  C10   C   CH2    0  -0.479   3.3224  -0.7774  -1.8750
 885  C11   C   CH1    0  -0.114   2.8504  -0.6828  -0.4110
 885  C12   C   C      0   0.400   3.9561  -0.0641   0.4617
 885  O3    O   OC    -1  -0.618   4.8226  -0.8703   0.8534
 885  O4    O   O      0  -0.589   3.9177   1.1630   0.6424
 885  H11A  H   HCH3   0   0.248  -4.5042   1.9136  -1.4409
 885  H12   H   HCH3   0   0.248  -4.9055   2.0367   0.2633
 885  H13   H   HCH3   0   0.250  -3.6016   3.0135  -0.4050
 885  H3    H   HCR6   0   0.274  -1.4478   2.2884   0.1439
 885  H6    H   HCR6   0   0.284  -2.8332  -2.4283   0.1945
 885  HN11  H   HNH2   0   0.392   0.5142  -1.8999   1.2803
 885  HN12  H   HNH2   0   0.392  -0.6931  -3.0046   0.9001
 885  H81   H   HCH2   0   0.262   0.3129   0.6603  -2.0966
 885  H82   H   HCH2   0   0.238   1.8268   1.5824  -2.0649
 885  H91   H   HCH2   0   0.236   1.4429  -1.3578  -2.7839
 885  H92   H   HCH2   0   0.240   2.3184  -0.1389  -3.7185
 885  H101  H   HCH2   0   0.248   3.7622  -1.7488  -2.0933
 885  H102  H   HCH2   0   0.230   4.0823  -0.0169  -2.0717
 885  H11   H   HCH1   0   0.227   2.5903  -1.6777  -0.0388

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  1.386  0.020  1.386
 885  C2   C7    aromatic  1.395  0.020  1.395
 885  C3   C4    aromatic  1.390  0.020  1.390
 885  C3   H3    single    0.930  0.020  1.080
 885  C4   C5    aromatic  1.408  0.020  1.408
 885  C4   S1    single    1.773  0.020  1.773
 885  C5   C6    aromatic  1.402  0.020  1.402
 885  C5   N1    single    1.363  0.020  1.363
 885  C6   C7    aromatic  1.379  0.020  1.379
 885  C6   H6    single    0.930  0.020  1.080
 885  C7   CL    single    1.734  0.020  1.734
 885  N1   HN11  single    0.890  0.020  1.040
 885  N1   HN12  single    0.890  0.020  1.040
 885  S1   O1    double    1.462  0.020  1.462
 885  S1   O2    double    1.456  0.020  1.456
 885  S1   N2    single    1.618  0.020  1.618
 885  N2   C8    single    1.456  0.020  1.456
 885  N2   C11   single    1.463  0.020  1.463
 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    1.526  0.020  1.526
 885  C9   H91   single    0.970  0.020  1.090
 885  C9   H92   single    0.970  0.020  1.090
 885  C10  C11   single    1.541  0.020  1.541
 885  C10  H101  single    0.970  0.020  1.090
 885  C10  H102  single    0.970  0.020  1.090
 885  C11  C12   single    1.538  0.020  1.538
 885  C11  H11   single    0.970  0.020  1.090
 885  C12  O3    deloc     1.247  0.020  1.247
 885  C12  O4    deloc     1.241  0.020  1.241

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   107.77  3.000
 885  H13   C1   H11A  107.69  3.000
 885  H12   C1   H11A  107.09  3.000
 885  H13   C1   C2    110.52  3.000
 885  H12   C1   C2    111.78  3.000
 885  H11A  C1   C2    111.78  3.000
 885  C7    C2   C3    115.64  3.000
 885  C7    C2   C1    122.79  3.000
 885  C3    C2   C1    121.57  3.000
 885  H3    C3   C4    118.87  3.000
 885  H3    C3   C2    118.42  3.000
 885  C4    C3   C2    122.71  3.000
 885  S1    C4   C5    120.32  3.000
 885  S1    C4   C3    118.75  3.000
 885  C5    C4   C3    120.92  3.000
 885  N1    C5   C6    119.54  3.000
 885  N1    C5   C4    123.78  3.000
 885  C6    C5   C4    116.64  3.000
 885  H6    C6   C7    119.90  3.000
 885  H6    C6   C5    119.20  3.000
 885  C7    C6   C5    120.90  3.000
 885  CL    C7   C6    117.82  3.000
 885  CL    C7   C2    118.99  3.000
 885  C6    C7   C2    123.19  3.000
 885  HN12  N1   HN11  113.13  3.000
 885  HN12  N1   C5    116.22  3.000
 885  HN11  N1   C5    118.13  3.000
 885  N2    S1   O2    112.75  3.000
 885  N2    S1   O1    107.05  3.000
 885  O2    S1   O1    118.73  3.000
 885  N2    S1   C4    102.29  3.000
 885  O2    S1   C4    106.54  3.000
 885  O1    S1   C4    108.14  3.000
 885  C11   N2   C8    113.84  3.000
 885  C11   N2   S1    123.12  3.000
 885  C8    N2   S1    121.09  3.000
 885  H82   C8   H81   108.42  3.000
 885  H82   C8   C9    111.26  3.000
 885  H81   C8   C9    112.87  3.000
 885  H82   C8   N2    111.91  3.000
 885  H81   C8   N2    111.36  3.000
 885  C9    C8   N2    100.95  3.000
 885  H92   C9   H91   108.30  3.000
 885  H92   C9   C10   113.01  3.000
 885  H91   C9   C10   110.68  3.000
 885  H92   C9   C8    112.39  3.000
 885  H91   C9   C8    109.78  3.000
 885  C10   C9   C8    102.62  3.000
 885  H102  C10  H101  107.70  3.000
 885  H102  C10  C11   109.95  3.000
 885  H101  C10  C11   111.65  3.000
 885  H102  C10  C9    109.23  3.000
 885  H101  C10  C9    113.29  3.000
 885  C11   C10  C9    104.98  3.000
 885  H11   C11  C12   110.10  3.000
 885  H11   C11  C10   109.90  3.000
 885  C12   C11  C10   110.09  3.000
 885  H11   C11  N2    109.36  3.000
 885  C12   C11  N2    115.18  3.000
 885  C10   C11  N2    101.89  3.000
 885  O4    C12  O3    127.97  3.000
 885  O4    C12  C11   117.26  3.000
 885  O3    C12  C11   114.69  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  Var_01    C10   C9   C8  N2   -37.98  30.0  1
 885  Var_02    C11   C10  C9  C8    37.03  30.0  1
 885  Var_03    C11   N2   C8  C9    27.05  30.0  1
 885  Var_04    N2    S1   C4  C3  -113.23  30.0  2
 885  Var_05    C8    N2   S1  C4    66.29  30.0  3
 885  Var_06    H11A  C1   C2  C3   119.69  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

