# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 13:42:43 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-3-ylmethyl)-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)C(=O)NO
#
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
 CGS  CGS  N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-3-ylmethyl)-D-valinamide  ligand  50  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGS
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
 CGS  N1    N  N     0  -0.582   0.5092  -0.1844  -0.8622
 CGS  CC    C  CH2   0  -0.434   1.0709   0.9898  -1.5312
 CGS  CA    C  CH1   0  -0.215  -0.9392  -0.3451  -0.7150
 CGS  S4    S  S     0   1.380   1.4638  -1.1502   0.0809
 CGS  C5    C  CR6   0   0.065   1.4000   0.7753  -2.9870
 CGS  CD    C  CR16  0  -0.197   0.8622   1.6079  -3.9587
 CGS  CE    C  CR16  0  -0.318   1.1847   1.4025  -5.2914
 CGS  CZ    C  CR16  0  -0.072   2.0421   0.3615  -5.6069
 CGS  N11   N  N     0  -0.400   2.5734  -0.4412  -4.6906
 CGS  CY    C  CR16  0  -0.091   2.2585  -0.2322  -3.4194
 CGS  C17   C  CR6   0  -0.228   0.9514  -0.8004   1.7282
 CGS  CE2   C  CR16  0  -0.242   0.3206  -1.7734   2.4958
 CGS  CD2   C  CR16  0  -0.334  -0.1723  -1.4439   3.7418
 CGS  C20   C  CR6   0   0.416  -0.0486  -0.1391   4.2292
 CGS  CD1   C  CR16  0  -0.360   0.6099   0.8252   3.4619
 CGS  CE1   C  CR16  0  -0.208   1.1066   0.4901   2.2166
 CGS  O27   O  O2    0  -0.458  -0.5833   0.0953   5.4295
 CGS  COM   C  CH3   0  -0.442  -0.5386   1.4105   5.9565
 CGS  O32   O  OS    0  -0.650   2.8350  -0.6969  -0.1060
 CGS  O33   O  OS    0  -0.643   1.1399  -2.5405  -0.1962
 CGS  C34   C  C     0   0.562  -1.5047   0.7013   0.2523
 CGS  N35   N  NH1   0  -0.363  -2.1745   0.1679   1.2852
 CGS  CB    C  CH1   0  -0.245  -1.6670  -0.3041  -2.0688
 CGS  CG2   C  CH3   0  -0.655  -1.2315  -1.4755  -2.9402
 CGS  CG1   C  CH3   0  -0.667  -3.1807  -0.3295  -1.8742
 CGS  O47   O  O     0  -0.462  -1.3962   1.9007   0.0680
 CGS  O48   O  OH1   0  -0.529  -2.6394   0.9678   2.2812
 CGS  HC1   H  HCH2  0   0.294   0.3581   1.8058  -1.4396
 CGS  HC2   H  HCH2  0   0.294   1.9637   1.3168  -0.9986
 CGS  HA    H  HCH1  0   0.283  -1.1181  -1.3455  -0.3082
 CGS  HD    H  HCR6  0   0.272   0.1927   2.4128  -3.6776
 CGS  HE    H  HCR6  0   0.272   0.7779   2.0334  -6.0697
 CGS  HZ    H  HCR6  0   0.264   2.3136   0.1682  -6.6386
 CGS  HY    H  HCR6  0   0.253   2.7160  -0.9061  -2.7032
 CGS  HE2   H  HCR6  0   0.288   0.1986  -2.7820   2.1258
 CGS  HD2   H  HCR6  0   0.281  -0.6717  -2.1932   4.3423
 CGS  HD1   H  HCR6  0   0.295   0.7322   1.8405   3.8117
 CGS  HE1   H  HCR6  0   0.291   1.6007   1.2553   1.6310
 CGS  HOM1  H  HCH3  0   0.266  -1.0618   1.3762   6.9082
 CGS  HOM2  H  HCH3  0   0.237   0.4872   1.7437   6.1287
 CGS  HOM3  H  HCH3  0   0.236  -1.0407   2.1251   5.3007
 CGS  H49   H  HNH1  0   0.416  -2.1279  -0.8133   1.5193
 CGS  HB    H  HCH1  0   0.246  -1.4080   0.6328  -2.5697
 CGS  HG21  H  HCH3  0   0.236  -1.6627  -1.3845  -3.9374
 CGS  HG22  H  HCH3  0   0.244  -0.1506  -1.5312  -3.0511
 CGS  HG23  H  HCH3  0   0.223  -1.5733  -2.4215  -2.5147
 CGS  HG11  H  HCH3  0   0.225  -3.4937  -1.2096  -1.3080
 CGS  HG12  H  HCH3  0   0.240  -3.5563   0.5558  -1.3611
 CGS  HG13  H  HCH3  0   0.244  -3.6769  -0.3716  -2.8438
 CGS  H50   H  HOH1  0   0.478  -3.5718   1.1289   2.0839

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
 CGS  N1   CC    single    1.464  0.020  1.464
 CGS  N1   CA    single    1.465  0.020  1.465
 CGS  N1   S4    single    1.653  0.020  1.653
 CGS  CC   C5    single    1.508  0.020  1.508
 CGS  CC   HC1   single    0.970  0.020  1.090
 CGS  CC   HC2   single    0.970  0.020  1.090
 CGS  CA   C34   single    1.533  0.020  1.533
 CGS  CA   CB    single    1.538  0.020  1.538
 CGS  CA   HA    single    0.970  0.020  1.090
 CGS  S4   C17   single    1.760  0.020  1.760
 CGS  S4   O32   double    1.456  0.020  1.456
 CGS  S4   O33   double    1.454  0.020  1.454
 CGS  C5   CD    aromatic  1.388  0.020  1.388
 CGS  C5   CY    aromatic  1.393  0.020  1.393
 CGS  CD   CE    aromatic  1.387  0.020  1.387
 CGS  CD   HD    single    0.930  0.020  1.080
 CGS  CE   CZ    aromatic  1.385  0.020  1.385
 CGS  CE   HE    single    0.930  0.020  1.080
 CGS  CZ   N11   aromatic  1.329  0.020  1.329
 CGS  CZ   HZ    single    0.930  0.020  1.080
 CGS  N11  CY    aromatic  1.326  0.020  1.326
 CGS  CY   HY    single    0.930  0.020  1.080
 CGS  C17  CE2   aromatic  1.391  0.020  1.391
 CGS  C17  CE1   aromatic  1.389  0.020  1.389
 CGS  CE2  CD2   aromatic  1.380  0.020  1.380
 CGS  CE2  HE2   single    0.930  0.020  1.080
 CGS  CD2  C20   aromatic  1.398  0.020  1.398
 CGS  CD2  HD2   single    0.930  0.020  1.080
 CGS  C20  CD1   aromatic  1.397  0.020  1.397
 CGS  C20  O27   single    1.335  0.020  1.335
 CGS  CD1  CE1   aromatic  1.382  0.020  1.382
 CGS  CD1  HD1   single    0.930  0.020  1.080
 CGS  CE1  HE1   single    0.930  0.020  1.080
 CGS  O27  COM   single    1.418  0.020  1.418
 CGS  COM  HOM1  single    0.970  0.020  1.090
 CGS  COM  HOM2  single    0.970  0.020  1.090
 CGS  COM  HOM3  single    0.970  0.020  1.090
 CGS  C34  N35   single    1.342  0.020  1.342
 CGS  C34  O47   double    1.218  0.020  1.218
 CGS  N35  O48   single    1.359  0.020  1.359
 CGS  N35  H49   single    0.860  0.020  1.020
 CGS  CB   CG2   single    1.524  0.020  1.524
 CGS  CB   CG1   single    1.526  0.020  1.526
 CGS  CB   HB    single    0.970  0.020  1.090
 CGS  CG2  HG21  single    0.970  0.020  1.090
 CGS  CG2  HG22  single    0.970  0.020  1.090
 CGS  CG2  HG23  single    0.970  0.020  1.090
 CGS  CG1  HG11  single    0.970  0.020  1.090
 CGS  CG1  HG12  single    0.970  0.020  1.090
 CGS  CG1  HG13  single    0.970  0.020  1.090
 CGS  O48  H50   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
 CGS  S4    N1   CA    116.72  3.000
 CGS  S4    N1   CC    120.52  3.000
 CGS  CA    N1   CC    120.90  3.000
 CGS  HC2   CC   HC1   105.71  3.000
 CGS  HC2   CC   C5    109.61  3.000
 CGS  HC1   CC   C5    109.34  3.000
 CGS  HC2   CC   N1    109.38  3.000
 CGS  HC1   CC   N1    108.18  3.000
 CGS  C5    CC   N1    114.27  3.000
 CGS  HA    CA   CB    105.92  3.000
 CGS  HA    CA   C34   109.21  3.000
 CGS  CB    CA   C34   111.27  3.000
 CGS  HA    CA   N1    107.41  3.000
 CGS  CB    CA   N1    112.13  3.000
 CGS  C34   CA   N1    110.69  3.000
 CGS  O33   S4   O32   118.88  3.000
 CGS  O33   S4   C17   107.67  3.000
 CGS  O32   S4   C17   109.41  3.000
 CGS  O33   S4   N1    108.73  3.000
 CGS  O32   S4   N1    106.78  3.000
 CGS  C17   S4   N1    104.46  3.000
 CGS  CY    C5   CD    117.10  3.000
 CGS  CY    C5   CC    122.50  3.000
 CGS  CD    C5   CC    120.40  3.000
 CGS  HD    CD   CE    120.19  3.000
 CGS  HD    CD   C5    120.21  3.000
 CGS  CE    CD   C5    119.60  3.000
 CGS  HE    CE   CZ    120.50  3.000
 CGS  HE    CE   CD    121.19  3.000
 CGS  CZ    CE   CD    118.31  3.000
 CGS  HZ    CZ   N11   116.63  3.000
 CGS  HZ    CZ   CE    120.38  3.000
 CGS  N11   CZ   CE    122.99  3.000
 CGS  CY    N11  CZ    118.08  3.000
 CGS  HY    CY   N11   115.78  3.000
 CGS  HY    CY   C5    120.30  3.000
 CGS  N11   CY   C5    123.92  3.000
 CGS  CE1   C17  CE2   120.45  3.000
 CGS  CE1   C17  S4    118.77  3.000
 CGS  CE2   C17  S4    120.64  3.000
 CGS  HE2   CE2  CD2   119.43  3.000
 CGS  HE2   CE2  C17   121.00  3.000
 CGS  CD2   CE2  C17   119.57  3.000
 CGS  HD2   CD2  C20   119.57  3.000
 CGS  HD2   CD2  CE2   120.03  3.000
 CGS  C20   CD2  CE2   120.39  3.000
 CGS  O27   C20  CD1   124.15  3.000
 CGS  O27   C20  CD2   116.22  3.000
 CGS  CD1   C20  CD2   119.63  3.000
 CGS  HD1   CD1  CE1   118.61  3.000
 CGS  HD1   CD1  C20   121.60  3.000
 CGS  CE1   CD1  C20   119.79  3.000
 CGS  HE1   CE1  CD1   118.68  3.000
 CGS  HE1   CE1  C17   121.17  3.000
 CGS  CD1   CE1  C17   120.15  3.000
 CGS  COM   O27  C20   118.98  3.000
 CGS  HOM3  COM  HOM2  109.08  3.000
 CGS  HOM3  COM  HOM1  108.98  3.000
 CGS  HOM2  COM  HOM1  108.89  3.000
 CGS  HOM3  COM  O27   111.68  3.000
 CGS  HOM2  COM  O27   111.80  3.000
 CGS  HOM1  COM  O27   106.32  3.000
 CGS  O47   C34  N35   123.53  3.000
 CGS  O47   C34  CA    122.93  3.000
 CGS  N35   C34  CA    113.49  3.000
 CGS  H49   N35  O48   114.68  3.000
 CGS  H49   N35  C34   122.81  3.000
 CGS  O48   N35  C34   120.06  3.000
 CGS  HB    CB   CG1   107.91  3.000
 CGS  HB    CB   CG2   109.21  3.000
 CGS  CG1   CB   CG2   110.10  3.000
 CGS  HB    CB   CA    108.30  3.000
 CGS  CG1   CB   CA    110.90  3.000
 CGS  CG2   CB   CA    110.35  3.000
 CGS  HG23  CG2  HG22  107.84  3.000
 CGS  HG23  CG2  HG21  107.75  3.000
 CGS  HG22  CG2  HG21  107.70  3.000
 CGS  HG23  CG2  CB    110.71  3.000
 CGS  HG22  CG2  CB    112.43  3.000
 CGS  HG21  CG2  CB    110.24  3.000
 CGS  HG13  CG1  HG12  107.06  3.000
 CGS  HG13  CG1  HG11  107.43  3.000
 CGS  HG12  CG1  HG11  108.16  3.000
 CGS  HG13  CG1  CB    109.79  3.000
 CGS  HG12  CG1  CB    112.84  3.000
 CGS  HG11  CG1  CB    111.33  3.000
 CGS  H50   O48  N35   106.17  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
 CGS  CONST_01  CZ    CE   CD   C5      0.00   0.0  0
 CGS  CONST_02  CZ    N11  CY   C5      0.00   0.0  0
 CGS  CONST_03  N11   CY   C5   CD      0.00   0.0  0
 CGS  CONST_04  N11   CZ   CE   CD      0.00   0.0  0
 CGS  CONST_05  CY    C5   CD   CE      0.00   0.0  0
 CGS  CONST_06  CY    N11  CZ   CE      0.00   0.0  0
 CGS  CONST_07  C20   CD2  CE2  C17     0.00   0.0  0
 CGS  CONST_08  C20   CD1  CE1  C17     0.00   0.0  0
 CGS  CONST_09  CD1   CE1  C17  CE2     0.00   0.0  0
 CGS  CONST_10  CD1   C20  CD2  CE2     0.00   0.0  0
 CGS  CONST_11  CE1   C17  CE2  CD2     0.00   0.0  0
 CGS  CONST_12  CE1   CD1  C20  CD2     0.00   0.0  0
 CGS  CONST_13  CE    CD   C5   CC    180.00   0.0  0
 CGS  CONST_14  N11   CY   C5   CC    180.00   0.0  0
 CGS  CONST_15  CD2   CE2  C17  S4    180.00   0.0  0
 CGS  CONST_16  CD1   CE1  C17  S4    180.00   0.0  0
 CGS  CONST_17  O27   C20  CD2  CE2   180.00   0.0  0
 CGS  CONST_18  O27   C20  CD1  CE1   180.00   0.0  0
 CGS  CONST_19  HE    CE   CD   C5    180.00   0.0  0
 CGS  CONST_20  HY    CY   C5   CD    180.00   0.0  0
 CGS  CONST_21  HZ    CZ   CE   CD    180.00   0.0  0
 CGS  CONST_22  HD    CD   CE   CZ    180.00   0.0  0
 CGS  CONST_23  HD2   CD2  CE2  C17   180.00   0.0  0
 CGS  CONST_24  HD1   CD1  CE1  C17   180.00   0.0  0
 CGS  CONST_25  HE1   CE1  C17  CE2   180.00   0.0  0
 CGS  CONST_26  HE2   CE2  CD2  C20   180.00   0.0  0
 CGS  CONST_27  O48   N35  C34  CA    180.00   0.0  0
 CGS  CONST_28  O48   N35  C34  O47     0.00   0.0  0
 CGS  CONST_29  H49   N35  C34  CA      0.00   0.0  0
 CGS  Var_01    CD    C5   CC   N1    124.43  30.0  2
 CGS  Var_02    CE2   C17  S4   N1    113.67  30.0  2
 CGS  Var_03    C17   S4   N1   CC    107.68  30.0  3
 CGS  Var_04    C5    CC   N1   CA    -96.33  30.0  3
 CGS  Var_05    HOM1  COM  O27  C20   177.65  30.0  3
 CGS  Var_06    HG21  CG2  CB   CA   -173.75  30.0  3
 CGS  Var_07    HG11  CG1  CB   CA    -57.16  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
 CGS  chir_01  CA  N1  C34  CB  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
 CGS  plan-1  CC   0.020
 CGS  plan-1  C5   0.020
 CGS  plan-1  CD   0.020
 CGS  plan-1  CE   0.020
 CGS  plan-1  CZ   0.020
 CGS  plan-1  N11  0.020
 CGS  plan-1  CY   0.020
 CGS  plan-1  HD   0.020
 CGS  plan-1  HE   0.020
 CGS  plan-1  HZ   0.020
 CGS  plan-1  HY   0.020
 CGS  plan-2  S4   0.020
 CGS  plan-2  C17  0.020
 CGS  plan-2  CE2  0.020
 CGS  plan-2  CD2  0.020
 CGS  plan-2  C20  0.020
 CGS  plan-2  CD1  0.020
 CGS  plan-2  CE1  0.020
 CGS  plan-2  O27  0.020
 CGS  plan-2  HE2  0.020
 CGS  plan-2  HD2  0.020
 CGS  plan-2  HD1  0.020
 CGS  plan-2  HE1  0.020
 CGS  plan-3  CA   0.020
 CGS  plan-3  C34  0.020
 CGS  plan-3  N35  0.020
 CGS  plan-3  O47  0.020
 CGS  plan-3  O48  0.020
 CGS  plan-3  H49  0.020

