# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:23:35 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: ~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3
#
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
 DZB  DZB  ~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide  ligand  38  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZB
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
 DZB  C3   C  CR5   0  -0.036  -3.0637  -0.4031   0.0873
 DZB  C4   C  CR5   0   0.473  -4.3345  -0.8522  -0.4173
 DZB  N2   N  N     0  -0.503  -3.1525   0.6621   0.8322
 DZB  C11  C  CH2   0  -0.226   0.6237  -1.1617   0.0613
 DZB  C12  C  CH1   0  -0.502   1.6977  -0.2313   0.6227
 DZB  C13  C  CR6   0   0.202   3.0776  -0.8329   0.4567
 DZB  C14  C  CR16  0  -0.318   3.5523  -1.2493  -0.7860
 DZB  C15  C  CR16  0  -0.236   4.8270  -1.7821  -0.9156
 DZB  C16  C  CR16  0  -0.270   5.6508  -1.9068   0.1960
 DZB  C17  C  CR16  0  -0.237   5.1879  -1.4961   1.4380
 DZB  C18  C  CR16  0  -0.327   3.9108  -0.9647   1.5640
 DZB  C19  C  CR6   0   0.170   1.6299   1.1695   0.0462
 DZB  C20  C  CR16  0  -0.306   1.7543   2.2648   0.8961
 DZB  C21  C  CR16  0  -0.238   1.7246   3.5617   0.3993
 DZB  C22  C  CR16  0  -0.269   1.5645   3.7818  -0.9613
 DZB  C23  C  CR16  0  -0.239   1.4341   2.6960  -1.8183
 DZB  C24  C  CR16  0  -0.312   1.4652   1.4023  -1.3177
 DZB  C9   C  C     0   0.624  -1.7967  -1.1001  -0.2299
 DZB  N10  N  NH1   0  -0.643  -0.6884  -0.5935   0.2920
 DZB  N5   N  N     0  -0.547  -5.3292  -0.1065  -0.0304
 DZB  O27  O  O     0  -0.510  -1.8370  -2.0950  -0.9576
 DZB  O7   O  OH1   0  -0.593  -4.5113  -1.9033  -1.1921
 DZB  S6   S  S2    0   0.580  -4.7225   1.0896   0.9089
 DZB  H2   H  HCH2  0   0.252   0.7623  -1.3274  -1.0091
 DZB  H3   H  HCH2  0   0.274   0.7055  -2.1364   0.5482
 DZB  H4   H  HCH1  0   0.287   1.5179  -0.1452   1.6989
 DZB  H5   H  HCR6  0   0.249   2.9306  -1.1634  -1.6691
 DZB  H6   H  HCR6  0   0.257   5.1775  -2.1005  -1.8889
 DZB  H7   H  HCR6  0   0.257   6.6443  -2.3241   0.0939
 DZB  H8   H  HCR6  0   0.257   5.8185  -1.5913   2.3128
 DZB  H9   H  HCR6  0   0.253   3.5560  -0.6512   2.5388
 DZB  H10  H  HCR6  0   0.253   1.8739   2.1036   1.9612
 DZB  H11  H  HCR6  0   0.257   1.8226   4.3985   1.0787
 DZB  H12  H  HCR6  0   0.256   1.5365   4.7909  -1.3518
 DZB  H13  H  HCR6  0   0.257   1.3053   2.8551  -2.8813
 DZB  H14  H  HCR6  0   0.251   1.3591   0.5739  -2.0071
 DZB  H15  H  HNH1  0   0.416  -0.7722   0.2155   0.8905
 DZB  H17  H  HOH1  0   0.486  -3.6272  -2.2996  -1.3469

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
 DZB  C3   C4   aromatic  1.439  0.020  1.439
 DZB  C3   N2   aromatic  1.303  0.020  1.303
 DZB  C3   C9   single    1.480  0.020  1.480
 DZB  C4   N5   aromatic  1.302  0.020  1.302
 DZB  C4   O7   single    1.318  0.020  1.318
 DZB  N2   S6   aromatic  1.629  0.020  1.629
 DZB  C11  C12  single    1.528  0.020  1.528
 DZB  C11  N10  single    1.448  0.020  1.448
 DZB  C12  C13  single    1.514  0.020  1.514
 DZB  C12  C19  single    1.516  0.020  1.516
 DZB  C13  C14  aromatic  1.394  0.020  1.394
 DZB  C13  C18  aromatic  1.392  0.020  1.392
 DZB  C14  C15  aromatic  1.388  0.020  1.388
 DZB  C15  C16  aromatic  1.389  0.020  1.389
 DZB  C16  C17  aromatic  1.388  0.020  1.388
 DZB  C17  C18  aromatic  1.389  0.020  1.389
 DZB  C19  C20  aromatic  1.392  0.020  1.392
 DZB  C19  C24  aromatic  1.393  0.020  1.393
 DZB  C20  C21  aromatic  1.389  0.020  1.389
 DZB  C21  C22  aromatic  1.388  0.020  1.388
 DZB  C22  C23  aromatic  1.389  0.020  1.389
 DZB  C23  C24  aromatic  1.388  0.020  1.388
 DZB  C9   N10  single    1.326  0.020  1.326
 DZB  C9   O27  double    1.233  0.020  1.233
 DZB  N5   S6   aromatic  1.637  0.020  1.637
 DZB  C11  H2   single    0.970  0.020  1.090
 DZB  C11  H3   single    0.970  0.020  1.090
 DZB  C12  H4   single    0.970  0.020  1.090
 DZB  C14  H5   single    0.930  0.020  1.080
 DZB  C15  H6   single    0.930  0.020  1.080
 DZB  C16  H7   single    0.930  0.020  1.080
 DZB  C17  H8   single    0.930  0.020  1.080
 DZB  C18  H9   single    0.930  0.020  1.080
 DZB  C20  H10  single    0.930  0.020  1.080
 DZB  C21  H11  single    0.930  0.020  1.080
 DZB  C22  H12  single    0.930  0.020  1.080
 DZB  C23  H13  single    0.930  0.020  1.080
 DZB  C24  H14  single    0.930  0.020  1.080
 DZB  N10  H15  single    0.860  0.020  1.020
 DZB  O7   H17  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
 DZB  C9   C3   N2   124.46  3.000
 DZB  C9   C3   C4   122.25  3.000
 DZB  N2   C3   C4   113.29  3.000
 DZB  O7   C4   N5   121.94  3.000
 DZB  O7   C4   C3   125.00  3.000
 DZB  N5   C4   C3   113.06  3.000
 DZB  S6   N2   C3   107.89  3.000
 DZB  H3   C11  H2   106.97  3.000
 DZB  H3   C11  N10  110.30  3.000
 DZB  H2   C11  N10  109.31  3.000
 DZB  H3   C11  C12  109.08  3.000
 DZB  H2   C11  C12  111.30  3.000
 DZB  N10  C11  C12  109.84  3.000
 DZB  H4   C12  C19  107.08  3.000
 DZB  H4   C12  C13  106.78  3.000
 DZB  C19  C12  C13  111.47  3.000
 DZB  H4   C12  C11  107.08  3.000
 DZB  C19  C12  C11  113.05  3.000
 DZB  C13  C12  C11  111.00  3.000
 DZB  C18  C13  C14  118.49  3.000
 DZB  C18  C13  C12  119.72  3.000
 DZB  C14  C13  C12  121.78  3.000
 DZB  H5   C14  C15  118.78  3.000
 DZB  H5   C14  C13  120.50  3.000
 DZB  C15  C14  C13  120.72  3.000
 DZB  H6   C15  C16  120.08  3.000
 DZB  H6   C15  C14  119.63  3.000
 DZB  C16  C15  C14  120.30  3.000
 DZB  H7   C16  C17  120.32  3.000
 DZB  H7   C16  C15  120.22  3.000
 DZB  C17  C16  C15  119.46  3.000
 DZB  H8   C17  C18  119.73  3.000
 DZB  H8   C17  C16  120.19  3.000
 DZB  C18  C17  C16  120.08  3.000
 DZB  H9   C18  C17  119.56  3.000
 DZB  H9   C18  C13  119.48  3.000
 DZB  C17  C18  C13  120.96  3.000
 DZB  C24  C19  C20  118.47  3.000
 DZB  C24  C19  C12  122.12  3.000
 DZB  C20  C19  C12  119.40  3.000
 DZB  H10  C20  C21  119.52  3.000
 DZB  H10  C20  C19  119.53  3.000
 DZB  C21  C20  C19  120.96  3.000
 DZB  H11  C21  C22  120.22  3.000
 DZB  H11  C21  C20  119.70  3.000
 DZB  C22  C21  C20  120.08  3.000
 DZB  H12  C22  C23  120.24  3.000
 DZB  H12  C22  C21  120.31  3.000
 DZB  C23  C22  C21  119.45  3.000
 DZB  H13  C23  C24  119.60  3.000
 DZB  H13  C23  C22  120.13  3.000
 DZB  C24  C23  C22  120.27  3.000
 DZB  H14  C24  C23  118.78  3.000
 DZB  H14  C24  C19  120.46  3.000
 DZB  C23  C24  C19  120.76  3.000
 DZB  O27  C9   N10  124.60  3.000
 DZB  O27  C9   C3   118.58  3.000
 DZB  N10  C9   C3   116.82  3.000
 DZB  H15  N10  C9   118.04  3.000
 DZB  H15  N10  C11  118.94  3.000
 DZB  C9   N10  C11  123.01  3.000
 DZB  S6   N5   C4   107.80  3.000
 DZB  H17  O7   C4   107.10  3.000
 DZB  N5   S6   N2    97.95  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
 DZB  CONST_01  S6   N5   C4   C3     0.00   0.0  0
 DZB  CONST_02  N5   S6   N2   C3     0.00   0.0  0
 DZB  CONST_03  S6   N2   C3   C4     0.00   0.0  0
 DZB  CONST_04  N2   S6   N5   C4     0.00   0.0  0
 DZB  CONST_05  N5   C4   C3   N2     0.00   0.0  0
 DZB  CONST_06  C16  C15  C14  C13    0.00   0.0  0
 DZB  CONST_07  C16  C17  C18  C13    0.00   0.0  0
 DZB  CONST_08  C17  C18  C13  C14    0.00   0.0  0
 DZB  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 DZB  CONST_10  C18  C13  C14  C15    0.00   0.0  0
 DZB  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 DZB  CONST_12  C22  C21  C20  C19    0.00   0.0  0
 DZB  CONST_13  C22  C23  C24  C19    0.00   0.0  0
 DZB  CONST_14  C23  C24  C19  C20    0.00   0.0  0
 DZB  CONST_15  C23  C22  C21  C20    0.00   0.0  0
 DZB  CONST_16  C24  C19  C20  C21    0.00   0.0  0
 DZB  CONST_17  C24  C23  C22  C21    0.00   0.0  0
 DZB  CONST_18  O7   C4   C3   N2   180.00   0.0  0
 DZB  CONST_19  C15  C14  C13  C12  180.00   0.0  0
 DZB  CONST_20  C17  C18  C13  C12  180.00   0.0  0
 DZB  CONST_21  C21  C20  C19  C12  180.00   0.0  0
 DZB  CONST_22  C23  C24  C19  C12  180.00   0.0  0
 DZB  CONST_23  N5   C4   C3   C9   180.00   0.0  0
 DZB  CONST_24  S6   N2   C3   C9   180.00   0.0  0
 DZB  CONST_25  S6   N5   C4   O7   180.00   0.0  0
 DZB  CONST_26  H6   C15  C14  C13  180.00   0.0  0
 DZB  CONST_27  H8   C17  C18  C13  180.00   0.0  0
 DZB  CONST_28  H9   C18  C13  C14  180.00   0.0  0
 DZB  CONST_29  H7   C16  C15  C14  180.00   0.0  0
 DZB  CONST_30  H5   C14  C15  C16  180.00   0.0  0
 DZB  CONST_31  H11  C21  C20  C19  180.00   0.0  0
 DZB  CONST_32  H13  C23  C24  C19  180.00   0.0  0
 DZB  CONST_33  H14  C24  C19  C20  180.00   0.0  0
 DZB  CONST_34  H12  C22  C21  C20  180.00   0.0  0
 DZB  CONST_35  H10  C20  C21  C22  180.00   0.0  0
 DZB  CONST_36  C11  N10  C9   C3   180.00   0.0  0
 DZB  CONST_37  H15  N10  C9   C3     0.00   0.0  0
 DZB  CONST_38  O27  C9   N10  C11    0.00   0.0  0
 DZB  Var_01    C20  C19  C12  C13  -98.40  30.0  2
 DZB  Var_02    C19  C12  C13  C14  -72.30  30.0  3
 DZB  Var_03    N10  C9   C3   C4   179.98  30.0  2
 DZB  Var_04    N10  C11  C12  C13  177.19  30.0  1
 DZB  Var_05    C9   N10  C11  C12  171.51  30.0  3

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
 DZB  plan-1  C3   0.020
 DZB  plan-1  C4   0.020
 DZB  plan-1  N2   0.020
 DZB  plan-1  C9   0.020
 DZB  plan-1  N5   0.020
 DZB  plan-1  O7   0.020
 DZB  plan-1  S6   0.020
 DZB  plan-2  C12  0.020
 DZB  plan-2  C13  0.020
 DZB  plan-2  C14  0.020
 DZB  plan-2  C15  0.020
 DZB  plan-2  C16  0.020
 DZB  plan-2  C17  0.020
 DZB  plan-2  C18  0.020
 DZB  plan-2  H5   0.020
 DZB  plan-2  H6   0.020
 DZB  plan-2  H7   0.020
 DZB  plan-2  H8   0.020
 DZB  plan-2  H9   0.020
 DZB  plan-3  C12  0.020
 DZB  plan-3  C19  0.020
 DZB  plan-3  C20  0.020
 DZB  plan-3  C21  0.020
 DZB  plan-3  C22  0.020
 DZB  plan-3  C23  0.020
 DZB  plan-3  C24  0.020
 DZB  plan-3  H10  0.020
 DZB  plan-3  H11  0.020
 DZB  plan-3  H12  0.020
 DZB  plan-3  H13  0.020
 DZB  plan-3  H14  0.020
 DZB  plan-4  C3   0.020
 DZB  plan-4  C11  0.020
 DZB  plan-4  C9   0.020
 DZB  plan-4  N10  0.020
 DZB  plan-4  O27  0.020
 DZB  plan-4  H15  0.020

