# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:49:56 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  41  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  -0.239   0.4984   1.4314  -0.2682
 DSV  C2    C  CR16  0  -0.260  -0.1658   0.5994  -1.1518
 DSV  C3    C  CR56  0  -0.231  -1.4675   0.2396  -0.8340
 DSV  C4    C  CR56  0   0.231  -2.0980   0.7024   0.3299
 DSV  C5    C  CR16  0  -0.331  -1.3991   1.5465   1.1943
 DSV  C6    C  CR16  0  -0.220  -0.1020   1.9081   0.9002
 DSV  S10   S  S2    0   0.239  -2.4906  -0.7981  -1.7860
 DSV  C11   C  CR56  0  -0.240  -3.7896  -0.6250  -0.6356
 DSV  C12   C  CR56  0   0.226  -3.4477   0.2016   0.4441
 DSV  CY1   C  CR16  0  -0.277  -5.0439  -1.2168  -0.7311
 DSV  CZ1   C  CR16  0  -0.261  -5.9613  -0.9693   0.2744
 DSV  CZ2   C  CR16  0  -0.248  -5.6374  -0.1464   1.3573
 DSV  CY2   C  CR16  0  -0.334  -4.3890   0.4378   1.4471
 DSV  S21   S  S     0   1.390   2.1940   1.8342  -0.5820
 DSV  O22   O  OS    0  -0.647   2.4534   1.5908  -1.9902
 DSV  O23   O  OS    0  -0.649   2.4773   3.1313   0.0051
 DSV  N24   N  NC1   0  -0.717   3.0978   0.7529   0.2694
 DSV  C10   C  CH1   0  -0.193   3.0207  -0.6667  -0.0299
 DSV  CBC   C  CH1   0  -0.246   4.3408  -1.3407   0.4022
 DSV  CC1   C  CH3   0  -0.668   4.2857  -2.8579   0.2510
 DSV  CC2   C  CH3   0  -0.651   5.5043  -0.7676  -0.3982
 DSV  C37   C  C     0   0.549   1.8344  -1.3013   0.6851
 DSV  O39   O  O     0  -0.423   1.5160  -1.0146   1.8106
 DSV  O40   O  OH1   0  -0.581   1.2202  -2.2081  -0.0561
 DSV  H2    H  HCR6  0   0.303   0.3046   0.2425  -2.0580
 DSV  H5    H  HCR6  0   0.268  -1.8671   1.9196   2.0956
 DSV  H6    H  HCR6  0   0.288   0.4387   2.5592   1.5733
 DSV  HY1   H  HCR6  0   0.275  -5.2987  -1.8521  -1.5690
 DSV  HZ1   H  HCR6  0   0.269  -6.9433  -1.4202   0.2191
 DSV  HZ2   H  HCR6  0   0.267  -6.3724   0.0344   2.1299
 DSV  HY2   H  HCR6  0   0.259  -4.1457   1.0748   2.2882
 DSV  HN24  H  HNC1  0   0.415   3.1421   0.9747   1.2593
 DSV  HC1   H  HCH3  0   0.239   3.5600  -3.3263   0.9160
 DSV  HC1A  H  HCH3  0   0.229   4.0458  -3.1485  -0.7735
 DSV  HC1B  H  HCH3  0   0.244   5.2593  -3.2838   0.4943
 DSV  HBC   H  HCH1  0   0.244   4.4928  -1.1076   1.4618
 DSV  HC2   H  HCH3  0   0.241   5.5852   0.3126  -0.2895
 DSV  HC2A  H  HCH3  0   0.237   6.4424  -1.2099  -0.0622
 DSV  HC2B  H  HCH3  0   0.222   5.3922  -0.9924  -1.4612
 DSV  H10   H  HCH1  0   0.295   2.9129  -0.7904  -1.1099
 DSV  HO40  H  HOH1  0   0.485   0.5039  -2.6268   0.4465

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  1.384  0.020  1.384
 DSV  C1    C6    aromatic  1.398  0.020  1.398
 DSV  C1    S21   single    1.771  0.020  1.771
 DSV  C3    C2    aromatic  1.387  0.020  1.387
 DSV  C2    H2    single    0.930  0.020  1.080
 DSV  S10   C3    aromatic  1.741  0.020  1.741
 DSV  C4    C3    aromatic  1.402  0.020  1.402
 DSV  C12   C4    aromatic  1.444  0.020  1.444
 DSV  C4    C5    aromatic  1.396  0.020  1.396
 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  1.383  0.020  1.383
 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  1.381  0.020  1.381
 DSV  CY2   HY2   single    0.930  0.020  1.080
 DSV  N24   S21   single    1.646  0.020  1.646
 DSV  O22   S21   double    1.452  0.020  1.452
 DSV  S21   O23   double    1.452  0.020  1.452
 DSV  HN24  N24   single    0.890  0.020  1.040
 DSV  N24   C10   single    1.453  0.020  1.453
 DSV  C37   C10   single    1.524  0.020  1.524
 DSV  C10   CBC   single    1.544  0.020  1.544
 DSV  C10   H10   single    0.970  0.020  1.090
 DSV  CC2   CBC   single    1.524  0.020  1.524
 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   double    1.204  0.020  1.204
 DSV  O40   C37   single    1.322  0.020  1.322
 DSV  O40   HO40  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
 DSV  S21   C1   C6    118.81  3.000
 DSV  S21   C1   C2    118.90  3.000
 DSV  C6    C1   C2    122.20  3.000
 DSV  H2    C2   C3    120.95  3.000
 DSV  H2    C2   C1    121.65  3.000
 DSV  C3    C2   C1    117.39  3.000
 DSV  S10   C3   C4    112.73  3.000
 DSV  C4    C3   C2    121.76  3.000
 DSV  S10   C3   C2    125.51  3.000
 DSV  C12   C4   C5    128.96  3.000
 DSV  C5    C4   C3    119.24  3.000
 DSV  C12   C4   C3    111.80  3.000
 DSV  H5    C5   C6    119.63  3.000
 DSV  C6    C5   C4    119.85  3.000
 DSV  H5    C5   C4    120.52  3.000
 DSV  H6    C6   C5    119.72  3.000
 DSV  H6    C6   C1    120.73  3.000
 DSV  C5    C6   C1    119.55  3.000
 DSV  C11   S10  C3     91.03  3.000
 DSV  CY1   C11  C12   121.59  3.000
 DSV  C12   C11  S10   112.64  3.000
 DSV  CY1   C11  S10   125.77  3.000
 DSV  CY2   C12  C11   119.25  3.000
 DSV  CY2   C12  C4    128.94  3.000
 DSV  C11   C12  C4    111.81  3.000
 DSV  HY1   CY1  CZ1   120.78  3.000
 DSV  HY1   CY1  C11   121.04  3.000
 DSV  CZ1   CY1  C11   118.18  3.000
 DSV  HZ1   CZ1  CZ2   119.67  3.000
 DSV  CZ2   CZ1  CY1   120.97  3.000
 DSV  HZ1   CZ1  CY1   119.35  3.000
 DSV  HZ2   CZ2  CY2   119.80  3.000
 DSV  CY2   CZ2  CZ1   120.57  3.000
 DSV  HZ2   CZ2  CZ1   119.62  3.000
 DSV  HY2   CY2  CZ2   120.16  3.000
 DSV  HY2   CY2  C12   120.41  3.000
 DSV  CZ2   CY2  C12   119.43  3.000
 DSV  N24   S21  O23   105.70  3.000
 DSV  O23   S21  O22   120.46  3.000
 DSV  N24   S21  O22   107.05  3.000
 DSV  O23   S21  C1    108.57  3.000
 DSV  O22   S21  C1    107.74  3.000
 DSV  N24   S21  C1    106.53  3.000
 DSV  HN24  N24  C10   114.62  3.000
 DSV  C10   N24  S21   120.40  3.000
 DSV  HN24  N24  S21   112.62  3.000
 DSV  H10   C10  C37   109.87  3.000
 DSV  H10   C10  CBC   108.15  3.000
 DSV  C37   C10  CBC   110.65  3.000
 DSV  H10   C10  N24   108.64  3.000
 DSV  CBC   C10  N24   108.88  3.000
 DSV  C37   C10  N24   110.59  3.000
 DSV  HBC   CBC  CC2   108.78  3.000
 DSV  HBC   CBC  CC1   108.21  3.000
 DSV  CC2   CBC  CC1   110.46  3.000
 DSV  CC1   CBC  C10   112.06  3.000
 DSV  HBC   CBC  C10   107.24  3.000
 DSV  CC2   CBC  C10   109.98  3.000
 DSV  HC1B  CC1  HC1A  107.56  3.000
 DSV  HC1B  CC1  HC1   106.89  3.000
 DSV  HC1A  CC1  HC1   108.17  3.000
 DSV  HC1B  CC1  CBC   109.52  3.000
 DSV  HC1A  CC1  CBC   111.45  3.000
 DSV  HC1   CC1  CBC   113.01  3.000
 DSV  HC2B  CC2  HC2A  107.74  3.000
 DSV  HC2A  CC2  HC2   107.93  3.000
 DSV  HC2B  CC2  HC2   108.00  3.000
 DSV  HC2A  CC2  CBC   110.03  3.000
 DSV  HC2B  CC2  CBC   110.81  3.000
 DSV  HC2   CC2  CBC   112.17  3.000
 DSV  O40   C37  O39   124.35  3.000
 DSV  O40   C37  C10   112.60  3.000
 DSV  O39   C37  C10   123.04  3.000
 DSV  HO40  O40  C37   110.40  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  CONST_40  HO40  O40  C37  C10  180.00   0.0  0
 DSV  Var_01    N24   S21  C1   C2   -94.19  30.0  2
 DSV  Var_02    C10   N24  S21  C1    62.59  30.0  2
 DSV  Var_03    HC2   CC2  CBC  C10   57.27  30.0  3
 DSV  Var_04    HC1   CC1  CBC  C10  -65.21  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
 DSV  plan-2  HO40  0.020

