# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:48:05 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)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
 DSV  DSV  N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine  ligand  40  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DSV
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
 DSV  C1    C  CR6    0  -0.220   0.5020   1.4015  -0.1611
 DSV  C2    C  CR16   0  -0.248  -0.1211   0.5761  -1.0784
 DSV  C3    C  CR56   0  -0.226  -1.4352   0.2118  -0.8242
 DSV  C4    C  CR56   0   0.228  -2.1189   0.6609   0.3139
 DSV  C5    C  CR16   0  -0.335  -1.4588   1.4921   1.2198
 DSV  C6    C  CR16   0  -0.218  -0.1501   1.8573   0.9873
 DSV  S10   S  S2     0   0.230  -2.4160  -0.8122  -1.8361
 DSV  C11   C  CR56   0  -0.241  -3.7673  -0.6499  -0.7461
 DSV  C12   C  CR56   0   0.224  -3.4741   0.1623   0.3588
 DSV  CY1   C  CR16   0  -0.278  -5.0171  -1.2372  -0.9074
 DSV  CZ1   C  CR16   0  -0.262  -5.9803  -1.0003   0.0571
 DSV  CZ2   C  CR16   0  -0.249  -5.7057  -0.1915   1.1639
 DSV  CY2   C  CR16   0  -0.335  -4.4613   0.3885   1.3190
 DSV  S21   S  S      0   1.368   2.2044   1.8383  -0.4086
 DSV  O22   O  OS     0  -0.659   2.5062   1.6469  -1.8190
 DSV  O23   O  OS     0  -0.666   2.4259   3.1405   0.2029
 DSV  N24   N  NC1    0  -0.704   3.1066   0.7697   0.4430
 DSV  C10   C  CH1    0  -0.217   2.9572  -0.6646   0.1595
 DSV  CBC   C  CH1    0  -0.227   4.3385  -1.3250   0.3134
 DSV  CC1   C  CH3    0  -0.653   4.2769  -2.8417   0.1599
 DSV  CC2   C  CH3    0  -0.648   5.3299  -0.7413  -0.6883
 DSV  C37   C  C      0   0.447   1.9039  -1.2783   1.1148
 DSV  O39   O  O      0  -0.601   1.8453  -0.7615   2.2497
 DSV  O40   O  OC    -1  -0.591   1.2421  -2.2355   0.6829
 DSV  H2    H  HCR6   0   0.292   0.3881   0.2321  -1.9682
 DSV  H5    H  HCR6   0   0.263  -1.9662   1.8547   2.1041
 DSV  H6    H  HCR6   0   0.281   0.3587   2.5019   1.6906
 DSV  HY1   H  HCR6   0   0.274  -5.2338  -1.8620  -1.7638
 DSV  HZ1   H  HCR6   0   0.267  -6.9596  -1.4481  -0.0493
 DSV  HZ2   H  HCR6   0   0.265  -6.4756  -0.0178   1.9035
 DSV  HY2   H  HCR6   0   0.258  -4.2561   1.0151   2.1778
 DSV  HN24  H  HNC1   0   0.393   2.9908   0.9175   1.4461
 DSV  HC1   H  HCH3   0   0.231   3.6698  -3.3181   0.9274
 DSV  HC1A  H  HCH3   0   0.213   3.8652  -3.1206  -0.8123
 DSV  HC1B  H  HCH3   0   0.222   5.2814  -3.2623   0.2263
 DSV  HBC   H  HCH1   0   0.217   4.6941  -1.0990   1.3259
 DSV  HC2   H  HCH3   0   0.231   5.4019   0.3424  -0.6076
 DSV  HC2A  H  HCH3   0   0.224   6.3268  -1.1557  -0.5293
 DSV  HC2B  H  HCH3   0   0.211   5.0311  -0.9816  -1.7116
 DSV  H10   H  HCH1   0   0.239   2.6351  -0.7971  -0.8771

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
 DSV  C2    C1    aromatic  1.382  0.020  1.382
 DSV  C1    C6    aromatic  1.397  0.020  1.397
 DSV  C1    S21   single    1.775  0.020  1.775
 DSV  C3    C2    aromatic  1.387  0.020  1.387
 DSV  C2    H2    single    0.930  0.020  1.080
 DSV  S10   C3    aromatic  1.742  0.020  1.742
 DSV  C4    C3    aromatic  1.402  0.020  1.402
 DSV  C12   C4    aromatic  1.445  0.020  1.445
 DSV  C4    C5    aromatic  1.395  0.020  1.395
 DSV  H5    C5    single    0.930  0.020  1.080
 DSV  C5    C6    aromatic  1.378  0.020  1.378
 DSV  C6    H6    single    0.930  0.020  1.080
 DSV  C11   S10   aromatic  1.744  0.020  1.744
 DSV  CY1   C11   aromatic  1.390  0.020  1.390
 DSV  C11   C12   aromatic  1.402  0.020  1.402
 DSV  CY2   C12   aromatic  1.396  0.020  1.396
 DSV  CZ1   CY1   aromatic  1.384  0.020  1.384
 DSV  HY1   CY1   single    0.930  0.020  1.080
 DSV  HZ1   CZ1   single    0.930  0.020  1.080
 DSV  CZ1   CZ2   aromatic  1.398  0.020  1.398
 DSV  HZ2   CZ2   single    0.930  0.020  1.080
 DSV  CZ2   CY2   aromatic  1.382  0.020  1.382
 DSV  CY2   HY2   single    0.930  0.020  1.080
 DSV  N24   S21   single    1.637  0.020  1.637
 DSV  O22   S21   double    1.455  0.020  1.455
 DSV  S21   O23   double    1.456  0.020  1.456
 DSV  HN24  N24   single    0.890  0.020  1.040
 DSV  N24   C10   single    1.470  0.020  1.470
 DSV  C37   C10   single    1.549  0.020  1.549
 DSV  C10   CBC   single    1.539  0.020  1.539
 DSV  C10   H10   single    0.970  0.020  1.090
 DSV  CC2   CBC   single    1.525  0.020  1.525
 DSV  CBC   HBC   single    0.970  0.020  1.090
 DSV  CBC   CC1   single    1.526  0.020  1.526
 DSV  HC1   CC1   single    0.970  0.020  1.090
 DSV  CC1   HC1A  single    0.970  0.020  1.090
 DSV  CC1   HC1B  single    0.970  0.020  1.090
 DSV  HC2   CC2   single    0.970  0.020  1.090
 DSV  HC2B  CC2   single    0.970  0.020  1.090
 DSV  HC2A  CC2   single    0.970  0.020  1.090
 DSV  O39   C37   deloc     1.248  0.020  1.248
 DSV  O40   C37   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
 DSV  S21   C1   C6    118.82  3.000
 DSV  S21   C1   C2    119.13  3.000
 DSV  C6    C1   C2    121.99  3.000
 DSV  H2    C2   C3    120.88  3.000
 DSV  H2    C2   C1    121.58  3.000
 DSV  C3    C2   C1    117.53  3.000
 DSV  S10   C3   C4    112.67  3.000
 DSV  C4    C3   C2    121.78  3.000
 DSV  S10   C3   C2    125.55  3.000
 DSV  C12   C4   C5    128.98  3.000
 DSV  C5    C4   C3    119.16  3.000
 DSV  C12   C4   C3    111.85  3.000
 DSV  H5    C5   C6    119.62  3.000
 DSV  C6    C5   C4    119.82  3.000
 DSV  H5    C5   C4    120.55  3.000
 DSV  H6    C6   C5    119.67  3.000
 DSV  H6    C6   C1    120.63  3.000
 DSV  C5    C6   C1    119.70  3.000
 DSV  C11   S10  C3     91.06  3.000
 DSV  CY1   C11  C12   121.60  3.000
 DSV  C12   C11  S10   112.61  3.000
 DSV  CY1   C11  S10   125.79  3.000
 DSV  CY2   C12  C11   119.21  3.000
 DSV  CY2   C12  C4    128.97  3.000
 DSV  C11   C12  C4    111.81  3.000
 DSV  HY1   CY1  CZ1   120.75  3.000
 DSV  HY1   CY1  C11   121.05  3.000
 DSV  CZ1   CY1  C11   118.21  3.000
 DSV  HZ1   CZ1  CZ2   119.67  3.000
 DSV  CZ2   CZ1  CY1   120.94  3.000
 DSV  HZ1   CZ1  CY1   119.39  3.000
 DSV  HZ2   CZ2  CY2   119.79  3.000
 DSV  CY2   CZ2  CZ1   120.58  3.000
 DSV  HZ2   CZ2  CZ1   119.63  3.000
 DSV  HY2   CY2  CZ2   120.18  3.000
 DSV  HY2   CY2  C12   120.37  3.000
 DSV  CZ2   CY2  C12   119.46  3.000
 DSV  N24   S21  O23   106.35  3.000
 DSV  O23   S21  O22   119.56  3.000
 DSV  N24   S21  O22   107.70  3.000
 DSV  O23   S21  C1    107.91  3.000
 DSV  O22   S21  C1    107.56  3.000
 DSV  N24   S21  C1    107.18  3.000
 DSV  HN24  N24  C10   108.63  3.000
 DSV  C10   N24  S21   118.72  3.000
 DSV  HN24  N24  S21   110.75  3.000
 DSV  H10   C10  C37   109.66  3.000
 DSV  H10   C10  CBC   107.89  3.000
 DSV  C37   C10  CBC   112.25  3.000
 DSV  H10   C10  N24   109.34  3.000
 DSV  CBC   C10  N24   107.96  3.000
 DSV  C37   C10  N24   109.69  3.000
 DSV  HBC   CBC  CC2   108.46  3.000
 DSV  HBC   CBC  CC1   108.11  3.000
 DSV  CC2   CBC  CC1   109.91  3.000
 DSV  CC1   CBC  C10   112.36  3.000
 DSV  HBC   CBC  C10   107.16  3.000
 DSV  CC2   CBC  C10   110.70  3.000
 DSV  HC1B  CC1  HC1A  107.63  3.000
 DSV  HC1B  CC1  HC1   107.57  3.000
 DSV  HC1A  CC1  HC1   107.80  3.000
 DSV  HC1B  CC1  CBC   109.87  3.000
 DSV  HC1A  CC1  CBC   111.02  3.000
 DSV  HC1   CC1  CBC   112.75  3.000
 DSV  HC2B  CC2  HC2A  107.62  3.000
 DSV  HC2A  CC2  HC2   107.86  3.000
 DSV  HC2B  CC2  HC2   107.84  3.000
 DSV  HC2A  CC2  CBC   110.66  3.000
 DSV  HC2B  CC2  CBC   110.67  3.000
 DSV  HC2   CC2  CBC   112.03  3.000
 DSV  O40   C37  O39   127.62  3.000
 DSV  O40   C37  C10   116.97  3.000
 DSV  O39   C37  C10   115.38  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
 DSV  CONST_01  S10  C3   C2   C1   180.00   0.0  0
 DSV  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 DSV  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 DSV  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 DSV  CONST_05  C11  S10  C3   C2   180.00   0.0  0
 DSV  CONST_06  C12  C4   C3   C2   180.00   0.0  0
 DSV  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 DSV  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 DSV  CONST_09  CY1  C11  S10  C3   180.00   0.0  0
 DSV  CONST_10  C12  C11  S10  C3     0.00   0.0  0
 DSV  CONST_11  C11  C12  C4   C3     0.00   0.0  0
 DSV  CONST_12  CY2  C12  C4   C3   180.00   0.0  0
 DSV  CONST_13  C6   C5   C4   C3     0.00   0.0  0
 DSV  CONST_14  C11  S10  C3   C4     0.00   0.0  0
 DSV  CONST_15  S10  C11  C12  C4     0.00   0.0  0
 DSV  CONST_16  CY1  C11  C12  C4   180.00   0.0  0
 DSV  CONST_17  CZ2  CY2  C12  C4   180.00   0.0  0
 DSV  CONST_18  S10  C3   C4   C5   180.00   0.0  0
 DSV  CONST_19  C11  C12  C4   C5   180.00   0.0  0
 DSV  CONST_20  CY2  C12  C4   C5     0.00   0.0  0
 DSV  CONST_21  C12  C4   C5   C6   180.00   0.0  0
 DSV  CONST_22  C12  C4   C3   S10    0.00   0.0  0
 DSV  CONST_23  CZ1  CY1  C11  S10  180.00   0.0  0
 DSV  CONST_24  CY2  C12  C11  S10  180.00   0.0  0
 DSV  CONST_25  CZ2  CZ1  CY1  C11    0.00   0.0  0
 DSV  CONST_26  CZ2  CY2  C12  C11    0.00   0.0  0
 DSV  CONST_27  CZ1  CY1  C11  C12    0.00   0.0  0
 DSV  CONST_28  CZ1  CZ2  CY2  C12    0.00   0.0  0
 DSV  CONST_29  CY2  C12  C11  CY1    0.00   0.0  0
 DSV  CONST_30  CY2  CZ2  CZ1  CY1    0.00   0.0  0
 DSV  CONST_31  S21  C1   C2   C3   180.00   0.0  0
 DSV  CONST_32  S21  C1   C6   C5   180.00   0.0  0
 DSV  CONST_33  H5   C5   C6   C1   180.00   0.0  0
 DSV  CONST_34  H6   C6   C1   C2   180.00   0.0  0
 DSV  CONST_35  H2   C2   C3   C4   180.00   0.0  0
 DSV  CONST_36  HY2  CY2  C12  C4     0.00   0.0  0
 DSV  CONST_37  HY1  CY1  C11  S10    0.00   0.0  0
 DSV  CONST_38  HZ1  CZ1  CY1  C11  180.00   0.0  0
 DSV  CONST_39  HZ2  CZ2  CY2  C12  180.00   0.0  0
 DSV  Var_01    N24  S21  C1   C2   -94.12  30.0  2
 DSV  Var_02    C10  N24  S21  C1    57.29  30.0  2
 DSV  Var_03    HC2  CC2  CBC  C10   55.36  30.0  3
 DSV  Var_04    HC1  CC1  CBC  C10  -62.83  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
 DSV  chir_01  C10  N24  C37  CBC  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
 DSV  plan-1  C1   0.020
 DSV  plan-1  C2   0.020
 DSV  plan-1  C3   0.020
 DSV  plan-1  C4   0.020
 DSV  plan-1  C5   0.020
 DSV  plan-1  C6   0.020
 DSV  plan-1  S10  0.020
 DSV  plan-1  C11  0.020
 DSV  plan-1  C12  0.020
 DSV  plan-1  CY1  0.020
 DSV  plan-1  CZ1  0.020
 DSV  plan-1  CZ2  0.020
 DSV  plan-1  CY2  0.020
 DSV  plan-1  S21  0.020
 DSV  plan-1  H2   0.020
 DSV  plan-1  H5   0.020
 DSV  plan-1  H6   0.020
 DSV  plan-1  HY1  0.020
 DSV  plan-1  HZ1  0.020
 DSV  plan-1  HZ2  0.020
 DSV  plan-1  HY2  0.020
 DSV  plan-2  C10  0.020
 DSV  plan-2  C37  0.020
 DSV  plan-2  O39  0.020
 DSV  plan-2  O40  0.020

