# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:59:35 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: [(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H]1Sc2nnc(n2N=C1c3ccc(Cl)cc3)c4sccc4
#
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
 40K  40K  '[(7S)-6-(4-chlorophenyl)-3-(thiophen-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid'  ligand  36  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_40K
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
 40K  C10   C   CR5   0   0.494   2.9635  -0.1610   0.2461
 40K  C13   C   CR15  0  -0.172   4.3841  -3.3099  -1.0813
 40K  C20   C   CR16  0  -0.262  -1.7877  -1.7022   0.5387
 40K  C21   C   CR16  0  -0.193  -2.9576  -2.4312   0.4590
 40K  C22   C   CR6   0  -0.044  -4.1401  -1.7861   0.1178
 40K  C24   C   CR16  0  -0.190  -4.1588  -0.4255  -0.1401
 40K  O01   O   O     0  -0.427  -1.1613   4.5826  -0.3595
 40K  O03   O   OH1   0  -0.584  -0.0884   4.4373  -2.3141
 40K  C04   C   CH2   0  -0.547  -0.3168   2.4560  -1.0865
 40K  C05   C   CR16  0  -0.585  -0.5400   1.9358   0.3267
 40K  S06   S   S2    0   0.196   0.6701   2.6178   1.5108
 40K  C07   C   CR56  0   0.227   1.9811   1.6286   0.9768
 40K  N08   N   N     0  -0.309   3.2608   1.8317   1.0395
 40K  N09   N   N     0  -0.323   3.8769   0.7107   0.5793
 40K  C11   C   CR5   0  -0.265   3.2053  -1.4725  -0.3016
 40K  C12   C   CR15  0  -0.216   4.4457  -2.0041  -0.5427
 40K  C14   C   CR15  0  -0.464   3.1024  -3.7455  -1.2433
 40K  S15   S   S2    0   0.262   1.9560  -2.5827  -0.7396
 40K  N16   N   N     0  -0.381   1.7338   0.3866   0.4760
 40K  N17   N   N     0  -0.246   0.5603  -0.2654   0.3679
 40K  C18   C   CR6   0   0.350  -0.5160   0.4249   0.3502
 40K  C19   C   CR6   0   0.066  -1.7790  -0.3267   0.2847
 40K  C25   C   CR16  0  -0.326  -2.9800   0.2971  -0.0515
 40K  H1    H   HCR5  0   0.273   5.2534  -3.8976  -1.3371
 40K  H2    H   HCR6  0   0.274  -0.8717  -2.2071   0.8119
 40K  H3    H   HCR6  0   0.289  -2.9506  -3.4925   0.6653
 40K  H4    H   HCR6  0   0.291  -5.0798   0.0732  -0.4074
 40K  H5    H   HOH1  0   0.488  -0.2901   5.3833  -2.3801
 40K  H6    H   HCH2  0   0.325  -1.0060   1.9590  -1.7792
 40K  H7    H   HCH2  0   0.308   0.6841   2.2192  -1.4534
 40K  H8    H   HCR6  0   0.348  -1.4929   2.2926   0.7148
 40K  H9    H   HCR5  0   0.289   5.3643  -1.4723  -0.3405
 40K  H10   H   HCR5  0   0.313   2.7681  -4.6959  -1.6304
 40K  H11   H   HCR6  0   0.275  -3.0287   1.3563  -0.2642
 40K  CL23  CL  CL    0  -0.095  -5.6040  -2.6912   0.0190
 40K  C02   C   C     0   0.563  -0.5694   3.9394  -1.1872

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
 40K  CL23  C22  single    1.724  0.020  1.724
 40K  C22   C21  aromatic  1.390  0.020  1.390
 40K  C22   C24  aromatic  1.385  0.020  1.385
 40K  C21   C20  aromatic  1.381  0.020  1.381
 40K  C14   C13  aromatic  1.363  0.020  1.363
 40K  C14   S15  aromatic  1.709  0.020  1.709
 40K  C24   C25  aromatic  1.386  0.020  1.386
 40K  C20   C19  aromatic  1.399  0.020  1.399
 40K  C13   C12  aromatic  1.414  0.020  1.414
 40K  S15   C11  aromatic  1.728  0.020  1.728
 40K  C25   C19  aromatic  1.394  0.020  1.394
 40K  C19   C18  single    1.471  0.020  1.471
 40K  C12   C11  aromatic  1.371  0.020  1.371
 40K  C11   C10  single    1.442  0.020  1.442
 40K  N17   C18  double    1.279  0.020  1.279
 40K  N17   N16  single    1.347  0.020  1.347
 40K  C18   C05  single    1.511  0.020  1.511
 40K  C10   N16  aromatic  1.366  0.020  1.366
 40K  C10   N09  aromatic  1.306  0.020  1.306
 40K  N16   C07  aromatic  1.362  0.020  1.362
 40K  C05   C04  single    1.522  0.020  1.522
 40K  C05   S06  single    1.825  0.020  1.825
 40K  C04   C02  single    1.508  0.020  1.508
 40K  N09   N08  aromatic  1.359  0.020  1.359
 40K  C07   S06  single    1.727  0.020  1.727
 40K  C07   N08  aromatic  1.297  0.020  1.297
 40K  C02   O01  double    1.204  0.020  1.204
 40K  C02   O03  single    1.323  0.020  1.323
 40K  C13   H1   single    0.930  0.020  1.080
 40K  C20   H2   single    0.930  0.020  1.080
 40K  C21   H3   single    0.930  0.020  1.080
 40K  C24   H4   single    0.930  0.020  1.080
 40K  O03   H5   single    0.850  0.020  0.980
 40K  C04   H6   single    0.970  0.020  1.090
 40K  C04   H7   single    0.970  0.020  1.090
 40K  C05   H8   single    0.970  0.020  1.090
 40K  C12   H9   single    0.930  0.020  1.080
 40K  C14   H10  single    0.930  0.020  1.080
 40K  C25   H11  single    0.930  0.020  1.080

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
 40K  N16   C10  C11  125.43  3.000
 40K  N16   C10  N09  108.61  3.000
 40K  C11   C10  N09  125.94  3.000
 40K  H1    C13  C14  123.69  3.000
 40K  H1    C13  C12  123.90  3.000
 40K  C14   C13  C12  112.41  3.000
 40K  H2    C20  C19  119.99  3.000
 40K  H2    C20  C21  119.07  3.000
 40K  C19   C20  C21  120.93  3.000
 40K  H3    C21  C22  120.54  3.000
 40K  H3    C21  C20  120.12  3.000
 40K  C22   C21  C20  119.34  3.000
 40K  CL23  C22  C24  119.57  3.000
 40K  C24   C22  C21  120.89  3.000
 40K  CL23  C22  C21  119.54  3.000
 40K  H4    C24  C25  120.01  3.000
 40K  H4    C24  C22  120.72  3.000
 40K  C25   C24  C22  119.27  3.000
 40K  H5    O03  C02  110.46  3.000
 40K  H7    C04  H6   105.41  3.000
 40K  H7    C04  C05  111.85  3.000
 40K  H6    C04  C05  109.85  3.000
 40K  H7    C04  C02  110.14  3.000
 40K  H6    C04  C02  107.36  3.000
 40K  C05   C04  C02  111.93  3.000
 40K  H8    C05  C18  109.63  3.000
 40K  H8    C05  S06  103.09  3.000
 40K  C18   C05  S06  110.67  3.000
 40K  H8    C05  C04  110.32  3.000
 40K  S06   C05  C04  112.17  3.000
 40K  C18   C05  C04  110.71  3.000
 40K  C07   S06  C05   95.09  3.000
 40K  N16   C07  N08  109.86  3.000
 40K  N08   C07  S06  130.11  3.000
 40K  N16   C07  S06  119.88  3.000
 40K  N09   N08  C07  107.55  3.000
 40K  N08   N09  C10  108.66  3.000
 40K  S15   C11  C12  111.13  3.000
 40K  C12   C11  C10  124.84  3.000
 40K  S15   C11  C10  124.03  3.000
 40K  H9    C12  C11  123.06  3.000
 40K  H9    C12  C13  124.25  3.000
 40K  C11   C12  C13  112.69  3.000
 40K  H10   C14  S15  119.81  3.000
 40K  H10   C14  C13  127.96  3.000
 40K  S15   C14  C13  112.23  3.000
 40K  C14   S15  C11   91.54  3.000
 40K  N17   N16  C07  128.99  3.000
 40K  C07   N16  C10  105.31  3.000
 40K  N17   N16  C10  125.24  3.000
 40K  C18   N17  N16  118.24  3.000
 40K  C19   C18  N17  116.58  3.000
 40K  N17   C18  C05  123.59  3.000
 40K  C19   C18  C05  119.76  3.000
 40K  C25   C19  C18  121.44  3.000
 40K  C18   C19  C20  119.98  3.000
 40K  C25   C19  C20  118.57  3.000
 40K  H11   C25  C19  121.62  3.000
 40K  H11   C25  C24  117.38  3.000
 40K  C19   C25  C24  120.99  3.000
 40K  C04   C02  O03  111.48  3.000
 40K  O03   C02  O01  124.30  3.000
 40K  C04   C02  O01  124.19  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
 40K  CONST_01  C14   S15  C11  C10    180.00   0.0  0
 40K  CONST_02  C13   C12  C11  C10    180.00   0.0  0
 40K  CONST_03  N08   C07  N16  C10      0.00   0.0  0
 40K  CONST_04  C07   N08  N09  C10      0.00   0.0  0
 40K  CONST_05  C11   S15  C14  C13      0.00   0.0  0
 40K  CONST_06  S15   C11  C12  C13      0.00   0.0  0
 40K  CONST_07  C24   C22  C21  C20      0.00   0.0  0
 40K  CONST_08  C24   C25  C19  C20      0.00   0.0  0
 40K  CONST_09  C25   C24  C22  C21      0.00   0.0  0
 40K  CONST_10  C25   C19  C20  C21      0.00   0.0  0
 40K  CONST_11  C19   C20  C21  C22      0.00   0.0  0
 40K  CONST_12  C19   C25  C24  C22      0.00   0.0  0
 40K  CONST_13  C11   C10  N16  C07    180.00   0.0  0
 40K  CONST_14  N09   C10  N16  C07      0.00   0.0  0
 40K  CONST_15  C11   C10  N09  N08    180.00   0.0  0
 40K  CONST_16  N16   C10  N09  N08      0.00   0.0  0
 40K  CONST_17  S15   C11  C10  N09    180.00   0.0  0
 40K  CONST_18  C12   C11  C10  N09      0.00   0.0  0
 40K  CONST_19  N16   C07  N08  N09      0.00   0.0  0
 40K  CONST_20  C14   C13  C12  C11      0.00   0.0  0
 40K  CONST_21  S15   C14  C13  C12      0.00   0.0  0
 40K  CONST_22  C14   S15  C11  C12      0.00   0.0  0
 40K  CONST_23  N16   C10  C11  C12    180.00   0.0  0
 40K  CONST_24  N16   C10  C11  S15      0.00   0.0  0
 40K  CONST_25  C18   C19  C20  C21    180.00   0.0  0
 40K  CONST_26  C18   C19  C25  C24    180.00   0.0  0
 40K  CONST_27  N17   N16  C10  C11      0.00   0.0  0
 40K  CONST_28  CL23  C22  C21  C20    180.00   0.0  0
 40K  CONST_29  C25   C24  C22  CL23   180.00   0.0  0
 40K  CONST_30  H9    C12  C11  C10      0.00   0.0  0
 40K  CONST_31  H11   C25  C19  C20    180.00   0.0  0
 40K  CONST_32  H4    C24  C22  C21    180.00   0.0  0
 40K  CONST_33  H2    C20  C21  C22    180.00   0.0  0
 40K  CONST_34  H3    C21  C22  C24    180.00   0.0  0
 40K  CONST_35  H10   C14  S15  C11    180.00   0.0  0
 40K  CONST_36  H1    C13  C12  C11    180.00   0.0  0
 40K  CONST_37  H5    O03  C02  O01      0.00   0.0  0
 40K  Var_01    N17   C18  C19  C20     14.01  30.0  2
 40K  Var_02    N16   C07  S06  C05    -30.52  30.0  1
 40K  Var_03    C19   C18  N17  N16   -177.66  30.0  1
 40K  Var_04    C05   C04  C02  O01    -15.95  30.0  1

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
 40K  chir_01  C05  C18  C04  S06  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
 40K  plan-1  C10   0.020
 40K  plan-1  C13   0.020
 40K  plan-1  C11   0.020
 40K  plan-1  C12   0.020
 40K  plan-1  C14   0.020
 40K  plan-1  S15   0.020
 40K  plan-1  H1    0.020
 40K  plan-1  H9    0.020
 40K  plan-1  H10   0.020
 40K  plan-2  C20   0.020
 40K  plan-2  C21   0.020
 40K  plan-2  C22   0.020
 40K  plan-2  C24   0.020
 40K  plan-2  C18   0.020
 40K  plan-2  C19   0.020
 40K  plan-2  C25   0.020
 40K  plan-2  H2    0.020
 40K  plan-2  H3    0.020
 40K  plan-2  H4    0.020
 40K  plan-2  H11   0.020
 40K  plan-2  CL23  0.020
 40K  plan-3  C10   0.020
 40K  plan-3  S06   0.020
 40K  plan-3  C07   0.020
 40K  plan-3  N08   0.020
 40K  plan-3  N09   0.020
 40K  plan-3  C11   0.020
 40K  plan-3  N16   0.020
 40K  plan-3  N17   0.020
 40K  plan-4  O01   0.020
 40K  plan-4  O03   0.020
 40K  plan-4  C04   0.020
 40K  plan-4  H5    0.020
 40K  plan-4  C02   0.020

