# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:30:15 2021
#   Inital geometry file: a 128 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(OC)cc2)C(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
 MBS  MBS  '(2R)-6-methoxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl]amino}hex-4-ynoic acid'  ligand  49  28  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MBS
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
 MBS  C5    C  CH3   0  -0.403  -4.9421  49.0080  48.9798
 MBS  O6    O  O2    0  -0.482  -3.5588  49.2312  49.1172
 MBS  C16   C  CH2   0  -0.330  -3.2800  50.1673  50.1269
 MBS  C12   C  CSP   0   0.005  -1.8408  50.3784  50.2106
 MBS  C4    C  CSP   0   0.134  -0.6569  50.5657  50.2951
 MBS  C3    C  CH2   0  -0.605   0.7768  50.7845  50.3966
 MBS  C2    C  CH1   0  -0.213   1.4491  49.9484  51.5019
 MBS  C1    C  C     0   0.551   0.8011  50.2517  52.8479
 MBS  O2    O  O     0  -0.423   1.1069  51.2009  53.5218
 MBS  O1    O  OH1   0  -0.571  -0.1429  49.3829  53.1535
 MBS  N1    N  NC1   0  -0.724   2.8617  50.2705  51.5016
 MBS  S11   S  S     0   1.384   3.9504  49.1498  52.0456
 MBS  O3    O  OS    0  -0.647   3.7121  47.9359  51.2849
 MBS  O4    O  OS    0  -0.648   5.2422  49.8096  51.9944
 MBS  C21   C  CR6   0  -0.240   3.5399  48.8230  53.7316
 MBS  C22   C  CR16  0  -0.206   4.0033  49.6805  54.7220
 MBS  C23   C  CR16  0  -0.307   3.6394  49.4546  56.0354
 MBS  C24   C  CR6   0   0.118   2.8060  48.3860  56.3834
 MBS  C25   C  CR16  0  -0.303   2.3540  47.5426  55.3666
 MBS  C26   C  CR16  0  -0.217   2.7175  47.7503  54.0472
 MBS  C6    C  CR6   0   0.068   2.4212  48.1524  57.7855
 MBS  C32   C  CR16  0  -0.292   2.2091  46.8577  58.2713
 MBS  C33   C  CR16  0  -0.327   1.8527  46.6327  59.5849
 MBS  C34   C  CR6   0   0.379   1.6927  47.7053  60.4663
 MBS  C35   C  CR16  0  -0.368   1.8951  49.0024  59.9992
 MBS  C36   C  CR16  0  -0.293   2.2558  49.2103  58.6757
 MBS  O5    O  O2    0  -0.466   1.3495  47.3956  61.7270
 MBS  C7    C  CH3   0  -0.439   1.2404  48.4397  62.6754
 MBS  H51   H  HCH3  0   0.242  -5.0833  48.2765  48.1860
 MBS  H52   H  HCH3  0   0.210  -5.3886  48.6138  49.9001
 MBS  H53   H  HCH3  0   0.210  -5.4801  49.9240  48.7089
 MBS  H161  H  HCH2  0   0.240  -3.7756  51.1279  49.9267
 MBS  H162  H  HCH2  0   0.240  -3.6525  49.8239  51.1023
 MBS  H31   H  HCH2  0   0.308   1.2574  50.5235  49.4518
 MBS  H32   H  HCH2  0   0.290   0.9758  51.8456  50.5699
 MBS  H21   H  HCH1  0   0.316   1.3237  48.8941  51.2534
 MBS  HO11  H  HOH1  0   0.486  -0.5767  49.6310  53.9847
 MBS  HN1   H  HNC1  0   0.416   3.0783  51.2102  51.8212
 MBS  H221  H  HCR6  0   0.285   4.6535  50.5115  54.4840
 MBS  H231  H  HCR6  0   0.268   4.0307  50.1099  56.8023
 MBS  H251  H  HCR6  0   0.268   1.6953  46.7158  55.5976
 MBS  H261  H  HCR6  0   0.288   2.3560  47.0766  53.2822
 MBS  H321  H  HCR6  0   0.260   2.3480  46.0036  57.6204
 MBS  H331  H  HCR6  0   0.267   1.7049  45.6215  59.9427
 MBS  H351  H  HCR6  0   0.282   1.7728  49.8617  60.6442
 MBS  H361  H  HCR6  0   0.262   2.3879  50.2303  58.3375
 MBS  H71   H  HCH3  0   0.262   0.9987  47.9695  63.6251
 MBS  H72   H  HCH3  0   0.231   2.1788  48.9894  62.7833
 MBS  H73   H  HCH3  0   0.231   0.4447  49.1440  62.4192

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
 MBS  C5   O6    single    1.408  0.020  1.408
 MBS  C5   H51   single    0.970  0.020  1.090
 MBS  C5   H52   single    0.970  0.020  1.090
 MBS  C5   H53   single    0.970  0.020  1.090
 MBS  O6   C16   single    1.405  0.020  1.405
 MBS  C16  C12   single    1.457  0.020  1.457
 MBS  C16  H161  single    0.970  0.020  1.090
 MBS  C16  H162  single    0.970  0.020  1.090
 MBS  C12  C4    triple    1.202  0.020  1.202
 MBS  C4   C3    single    1.454  0.020  1.454
 MBS  C3   C2    single    1.540  0.020  1.540
 MBS  C3   H31   single    0.970  0.020  1.090
 MBS  C3   H32   single    0.970  0.020  1.090
 MBS  C2   C1    single    1.524  0.020  1.524
 MBS  C2   N1    single    1.449  0.020  1.449
 MBS  C2   H21   single    0.970  0.020  1.090
 MBS  C1   O2    double    1.204  0.020  1.204
 MBS  C1   O1    single    1.319  0.020  1.319
 MBS  O1   HO11  single    0.850  0.020  0.980
 MBS  N1   S11   single    1.655  0.020  1.655
 MBS  N1   HN1   single    0.890  0.020  1.040
 MBS  S11  O3    double    1.452  0.020  1.452
 MBS  S11  O4    double    1.451  0.020  1.451
 MBS  S11  C21   single    1.766  0.020  1.766
 MBS  C21  C22   aromatic  1.390  0.020  1.390
 MBS  C21  C26   aromatic  1.388  0.020  1.388
 MBS  C22  C23   aromatic  1.381  0.020  1.381
 MBS  C22  H221  single    0.930  0.020  1.080
 MBS  C23  C24   aromatic  1.399  0.020  1.399
 MBS  C23  H231  single    0.930  0.020  1.080
 MBS  C24  C25   aromatic  1.396  0.020  1.396
 MBS  C24  C6    single    1.473  0.020  1.473
 MBS  C25  C26   aromatic  1.384  0.020  1.384
 MBS  C25  H251  single    0.930  0.020  1.080
 MBS  C26  H261  single    0.930  0.020  1.080
 MBS  C6   C32   aromatic  1.399  0.020  1.399
 MBS  C6   C36   aromatic  1.393  0.020  1.393
 MBS  C32  C33   aromatic  1.380  0.020  1.380
 MBS  C32  H321  single    0.930  0.020  1.080
 MBS  C33  C34   aromatic  1.397  0.020  1.397
 MBS  C33  H331  single    0.930  0.020  1.080
 MBS  C34  C35   aromatic  1.393  0.020  1.393
 MBS  C34  O5    single    1.343  0.020  1.343
 MBS  C35  C36   aromatic  1.387  0.020  1.387
 MBS  C35  H351  single    0.930  0.020  1.080
 MBS  C36  H361  single    0.930  0.020  1.080
 MBS  O5   C7    single    1.415  0.020  1.415
 MBS  C7   H71   single    0.970  0.020  1.090
 MBS  C7   H72   single    0.970  0.020  1.090
 MBS  C7   H73   single    0.970  0.020  1.090

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
 MBS  H53   C5   H52   107.94  3.000
 MBS  H53   C5   H51   108.52  3.000
 MBS  H52   C5   H51   108.52  3.000
 MBS  H53   C5   O6    111.95  3.000
 MBS  H52   C5   O6    112.04  3.000
 MBS  H51   C5   O6    107.76  3.000
 MBS  C16   O6   C5    111.76  3.000
 MBS  H162  C16  H161  106.37  3.000
 MBS  H162  C16  C12   109.21  3.000
 MBS  H161  C16  C12   109.22  3.000
 MBS  H162  C16  O6    111.25  3.000
 MBS  H161  C16  O6    111.22  3.000
 MBS  C12   C16  O6    109.50  3.000
 MBS  C4    C12  C16   180.00  3.000
 MBS  C3    C4   C12   180.00  3.000
 MBS  H32   C3   H31   106.81  3.000
 MBS  H32   C3   C2    109.48  3.000
 MBS  H31   C3   C2    107.40  3.000
 MBS  H32   C3   C4    109.67  3.000
 MBS  H31   C3   C4    109.74  3.000
 MBS  C2    C3   C4    113.50  3.000
 MBS  H21   C2   N1    109.09  3.000
 MBS  H21   C2   C1    110.17  3.000
 MBS  N1    C2   C1    111.74  3.000
 MBS  H21   C2   C3    108.12  3.000
 MBS  N1    C2   C3    107.74  3.000
 MBS  C1    C2   C3    109.88  3.000
 MBS  O1    C1   O2    124.86  3.000
 MBS  O1    C1   C2    112.20  3.000
 MBS  O2    C1   C2    122.91  3.000
 MBS  HO11  O1   C1    110.50  3.000
 MBS  HN1   N1   S11   112.50  3.000
 MBS  HN1   N1   C2    114.43  3.000
 MBS  S11   N1   C2    119.40  3.000
 MBS  C21   S11  O4    108.95  3.000
 MBS  C21   S11  O3    107.90  3.000
 MBS  O4    S11  O3    120.50  3.000
 MBS  C21   S11  N1    106.64  3.000
 MBS  O4    S11  N1    105.43  3.000
 MBS  O3    S11  N1    106.62  3.000
 MBS  C26   C21  C22   120.82  3.000
 MBS  C26   C21  S11   119.86  3.000
 MBS  C22   C21  S11   119.26  3.000
 MBS  H221  C22  C23   119.55  3.000
 MBS  H221  C22  C21   121.18  3.000
 MBS  C23   C22  C21   119.27  3.000
 MBS  H231  C23  C24   120.11  3.000
 MBS  H231  C23  C22   118.66  3.000
 MBS  C24   C23  C22   121.22  3.000
 MBS  C6    C24  C25   120.86  3.000
 MBS  C6    C24  C23   120.90  3.000
 MBS  C25   C24  C23   118.23  3.000
 MBS  H251  C25  C26   118.56  3.000
 MBS  H251  C25  C24   120.21  3.000
 MBS  C26   C25  C24   121.23  3.000
 MBS  H261  C26  C25   119.53  3.000
 MBS  H261  C26  C21   121.24  3.000
 MBS  C25   C26  C21   119.23  3.000
 MBS  C36   C6   C32   117.58  3.000
 MBS  C36   C6   C24   121.28  3.000
 MBS  C32   C6   C24   121.13  3.000
 MBS  H321  C32  C33   118.49  3.000
 MBS  H321  C32  C6    120.11  3.000
 MBS  C33   C32  C6    121.38  3.000
 MBS  H331  C33  C34   119.52  3.000
 MBS  H331  C33  C32   120.15  3.000
 MBS  C34   C33  C32   120.33  3.000
 MBS  O5    C34  C35   124.51  3.000
 MBS  O5    C34  C33   116.38  3.000
 MBS  C35   C34  C33   119.11  3.000
 MBS  H351  C35  C36   118.64  3.000
 MBS  H351  C35  C34   121.56  3.000
 MBS  C36   C35  C34   119.80  3.000
 MBS  H361  C36  C35   118.09  3.000
 MBS  H361  C36  C6    120.10  3.000
 MBS  C35   C36  C6    121.80  3.000
 MBS  C7    O5   C34   118.62  3.000
 MBS  H73   C7   H72   108.90  3.000
 MBS  H73   C7   H71   108.76  3.000
 MBS  H72   C7   H71   108.80  3.000
 MBS  H73   C7   O5    111.99  3.000
 MBS  H72   C7   O5    111.79  3.000
 MBS  H71   C7   O5    106.48  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
 MBS  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 MBS  CONST_02  C24   C25  C26  C21     0.00   0.0  0
 MBS  CONST_03  C25   C26  C21  C22     0.00   0.0  0
 MBS  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 MBS  CONST_05  C6    C24  C23  C22   180.00   0.0  0
 MBS  CONST_06  C26   C21  C22  C23     0.00   0.0  0
 MBS  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 MBS  CONST_10  C33   C32  C6   C24   180.00   0.0  0
 MBS  CONST_11  C35   C36  C6   C24   180.00   0.0  0
 MBS  CONST_14  C6    C24  C25  C26   180.00   0.0  0
 MBS  CONST_15  C34   C33  C32  C6      0.00   0.0  0
 MBS  CONST_16  C34   C35  C36  C6      0.00   0.0  0
 MBS  CONST_17  C35   C36  C6   C32     0.00   0.0  0
 MBS  CONST_18  C35   C34  C33  C32     0.00   0.0  0
 MBS  CONST_19  C36   C6   C32  C33     0.00   0.0  0
 MBS  CONST_20  C36   C35  C34  C33     0.00   0.0  0
 MBS  CONST_21  C23   C22  C21  S11   180.00   0.0  0
 MBS  CONST_22  C25   C26  C21  S11   180.00   0.0  0
 MBS  CONST_23  O5    C34  C33  C32   180.00   0.0  0
 MBS  CONST_24  O5    C34  C35  C36   180.00   0.0  0
 MBS  CONST_25  H231  C23  C22  C21   180.00   0.0  0
 MBS  CONST_26  H251  C25  C26  C21   180.00   0.0  0
 MBS  CONST_27  H261  C26  C21  C22   180.00   0.0  0
 MBS  CONST_28  H221  C22  C23  C24   180.00   0.0  0
 MBS  CONST_29  H321  C32  C6   C24     0.00   0.0  0
 MBS  CONST_30  H361  C36  C6   C24     0.00   0.0  0
 MBS  CONST_31  H331  C33  C32  C6    180.00   0.0  0
 MBS  CONST_32  H351  C35  C36  C6    180.00   0.0  0
 MBS  CONST_33  HO11  O1   C1   C2    180.00   0.0  0
 MBS  Var_01    C22   C21  S11  N1    -82.84  30.0  2
 MBS  Var_02    C21   S11  N1   C2    -60.69  30.0  3
 MBS  Var_03    H71   C7   O5   C34  -177.64  30.0  3
 MBS  Var_04    C12   C16  O6   C5   -178.99  30.0  3
 MBS  Var_05    C2    C3   C4   C12   -53.79  30.0  3
 MBS  Var_06    H51   C5   O6   C16  -179.95  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
 MBS  chir_01  C2  C3  C1  N1  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
 MBS  plan-1  S11   0.020
 MBS  plan-1  C21   0.020
 MBS  plan-1  C22   0.020
 MBS  plan-1  C23   0.020
 MBS  plan-1  C24   0.020
 MBS  plan-1  C25   0.020
 MBS  plan-1  C26   0.020
 MBS  plan-1  C6    0.020
 MBS  plan-1  H221  0.020
 MBS  plan-1  H231  0.020
 MBS  plan-1  H251  0.020
 MBS  plan-1  H261  0.020
 MBS  plan-2  C24   0.020
 MBS  plan-2  C6    0.020
 MBS  plan-2  C32   0.020
 MBS  plan-2  C33   0.020
 MBS  plan-2  C34   0.020
 MBS  plan-2  C35   0.020
 MBS  plan-2  C36   0.020
 MBS  plan-2  O5    0.020
 MBS  plan-2  H321  0.020
 MBS  plan-2  H331  0.020
 MBS  plan-2  H351  0.020
 MBS  plan-2  H361  0.020
 MBS  plan-3  C2    0.020
 MBS  plan-3  C1    0.020
 MBS  plan-3  O2    0.020
 MBS  plan-3  O1    0.020
 MBS  plan-3  HO11  0.020

