# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 12:38:54 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1
#
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
 K70  K70  10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium  ligand  41  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K70
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
 K70  C02  C  C     0   0.497  -4.8544   1.3459   0.2443
 K70  C05  C  CR6   0  -0.072  -3.5336   0.8409  -0.2338
 K70  C06  C  CR16  0  -0.247  -3.0451   1.3252  -1.4431
 K70  C07  C  CR16  0  -0.294  -1.8211   0.8927  -1.9264
 K70  C08  C  CR6   0   0.097  -1.0549  -0.0165  -1.2065
 K70  C09  C  CH2   0  -0.395   0.2527  -0.5136  -1.7638
 K70  C11  C  CR66  0   0.500   1.6405   0.6294  -0.0874
 K70  C12  C  CR16  0  -0.290   1.3151   1.8840  -0.6055
 K70  C13  C  CR16  0  -0.222   1.7005   3.0381   0.0553
 K70  C14  C  CR16  0  -0.264   2.4290   2.9924   1.2377
 K70  C15  C  CR16  0  -0.221   2.7667   1.7633   1.7707
 K70  C16  C  CR66  0  -0.265   2.3533   0.6134   1.1137
 K70  C18  C  CR66  0  -0.322   2.9677  -1.8896   0.3944
 K70  C19  C  CR16  0  -0.091   3.8998  -2.9115   0.3752
 K70  C20  C  CR16  0  -0.347   3.9656  -3.7018  -0.7578
 K70  C21  C  CR16  0  -0.021   3.0791  -3.4278  -1.7896
 K70  C23  C  CR66  0   0.621   2.1607  -1.6341  -0.7197
 K70  C24  C  CR16  0  -0.265  -1.5371  -0.4876   0.0101
 K70  C25  C  CR16  0  -0.261  -2.7638  -0.0651   0.4941
 K70  N03  N  NH1   0  -0.381  -5.5243   0.4743   1.0308
 K70  N10  N  NR6   1  -0.625   1.2955  -0.5548  -0.7428
 K70  N22  N  N     0  -0.446   2.2174  -2.4207  -1.7803
 K70  O01  O  O     0  -0.458  -5.2701   2.4541  -0.0395
 K70  O04  O  OH1   0  -0.539  -6.8049   0.7717   1.3903
 K70  S17  S  S3    0   0.332   2.7204  -0.9411   1.8443
 K70  H1   H  HCR6  0   0.267  -3.6234   2.0390  -2.0141
 K70  H2   H  HCR6  0   0.267  -1.4590   1.2748  -2.8734
 K70  H3   H  HCH2  0   0.317   0.1258  -1.5300  -2.1310
 K70  H4   H  HCH2  0   0.282   0.5654   0.0798  -2.6270
 K70  H6   H  HCR6  0   0.286   1.4383   3.9944  -0.3762
 K70  H7   H  HCR6  0   0.283   2.7256   3.9023   1.7390
 K70  H8   H  HCR6  0   0.299   3.3297   1.6924   2.6920
 K70  H9   H  HCR6  0   0.314   4.5342  -3.0977   1.2316
 K70  H10  H  HCR6  0   0.295   4.6645  -4.5213  -0.8308
 K70  H11  H  HCR6  0   0.292   3.0722  -4.0474  -2.6780
 K70  H12  H  HCR6  0   0.254  -0.9541  -1.1896   0.5934
 K70  H13  H  HCR6  0   0.269  -3.0998  -0.4361   1.4540
 K70  H14  H  HNH1  0   0.418  -5.3300  -0.5168   0.9948
 K70  H15  H  HOH1  0   0.480  -6.7608   1.0608   2.3106
 K70  H16  H  HSH1  0   0.363   1.4770  -1.3473   2.1850
 K70  H5   H  HCR6  0   0.294   0.7782   1.9763  -1.5372

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
 K70  C21  C20  aromatic  1.388  0.020  1.388
 K70  C21  N22  aromatic  1.325  0.020  1.325
 K70  C20  C19  aromatic  1.383  0.020  1.383
 K70  N22  C23  aromatic  1.322  0.020  1.322
 K70  C19  C18  aromatic  1.383  0.020  1.383
 K70  C23  C18  aromatic  1.399  0.020  1.399
 K70  C23  N10  single    1.384  0.020  1.384
 K70  C09  N10  single    1.460  0.020  1.460
 K70  C09  C08  single    1.506  0.020  1.506
 K70  C18  S17  single    1.750  0.020  1.750
 K70  N10  C11  double    1.397  0.020  1.397
 K70  C24  C08  aromatic  1.391  0.020  1.391
 K70  C24  C25  aromatic  1.385  0.020  1.385
 K70  C08  C07  aromatic  1.390  0.020  1.390
 K70  C11  C12  single    1.396  0.020  1.396
 K70  C11  C16  single    1.397  0.020  1.397
 K70  S17  C16  double    1.756  0.020  1.756
 K70  C25  C05  aromatic  1.394  0.020  1.394
 K70  C07  C06  aromatic  1.385  0.020  1.385
 K70  C12  C13  double    1.385  0.020  1.385
 K70  C16  C15  single    1.387  0.020  1.387
 K70  C05  C06  aromatic  1.391  0.020  1.391
 K70  C05  C02  single    1.493  0.020  1.493
 K70  C13  C14  single    1.390  0.020  1.390
 K70  C15  C14  double    1.382  0.020  1.382
 K70  C02  O01  double    1.217  0.020  1.217
 K70  C02  N03  single    1.352  0.020  1.352
 K70  N03  O04  single    1.363  0.020  1.363
 K70  C06  H1   single    0.930  0.020  1.080
 K70  C07  H2   single    0.930  0.020  1.080
 K70  C09  H3   single    0.970  0.020  1.090
 K70  C09  H4   single    0.970  0.020  1.090
 K70  C12  H5   single    0.930  0.020  1.080
 K70  C13  H6   single    0.930  0.020  1.080
 K70  C14  H7   single    0.930  0.020  1.080
 K70  C15  H8   single    0.930  0.020  1.080
 K70  C19  H9   single    0.930  0.020  1.080
 K70  C20  H10  single    0.930  0.020  1.080
 K70  C21  H11  single    0.930  0.020  1.080
 K70  C24  H12  single    0.930  0.020  1.080
 K70  C25  H13  single    0.930  0.020  1.080
 K70  N03  H14  single    0.890  0.020  1.040
 K70  O04  H15  single    0.850  0.020  0.980
 K70  S17  H16  single    1.200  0.020  1.300

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
 K70  O01  C02  N03  123.61  3.000
 K70  N03  C02  C05  114.00  3.000
 K70  O01  C02  C05  122.38  3.000
 K70  C25  C05  C06  119.09  3.000
 K70  C06  C05  C02  118.12  3.000
 K70  C25  C05  C02  122.77  3.000
 K70  H1   C06  C07  119.62  3.000
 K70  H1   C06  C05  120.05  3.000
 K70  C07  C06  C05  120.32  3.000
 K70  H2   C07  C08  119.94  3.000
 K70  H2   C07  C06  119.35  3.000
 K70  C08  C07  C06  120.70  3.000
 K70  C24  C08  C09  120.86  3.000
 K70  C24  C08  C07  118.92  3.000
 K70  C09  C08  C07  120.19  3.000
 K70  H4   C09  H3   105.90  3.000
 K70  H4   C09  N10  111.30  3.000
 K70  H3   C09  N10  107.04  3.000
 K70  H4   C09  C08  111.19  3.000
 K70  H3   C09  C08  109.39  3.000
 K70  N10  C09  C08  111.76  3.000
 K70  N10  C11  C16  121.32  3.000
 K70  C16  C11  C12  116.65  3.000
 K70  N10  C11  C12  122.02  3.000
 K70  H5   C12  C13  118.64  3.000
 K70  H5   C12  C11  120.88  3.000
 K70  C13  C12  C11  120.47  3.000
 K70  H6   C13  C14  119.72  3.000
 K70  H6   C13  C12  118.63  3.000
 K70  C14  C13  C12  121.65  3.000
 K70  H7   C14  C15  120.21  3.000
 K70  H7   C14  C13  120.73  3.000
 K70  C15  C14  C13  119.06  3.000
 K70  H8   C15  C16  120.26  3.000
 K70  H8   C15  C14  120.93  3.000
 K70  C16  C15  C14  118.80  3.000
 K70  S17  C16  C15  118.31  3.000
 K70  C15  C16  C11  123.35  3.000
 K70  S17  C16  C11  118.33  3.000
 K70  S17  C18  C23  118.64  3.000
 K70  S17  C18  C19  120.47  3.000
 K70  C23  C18  C19  120.83  3.000
 K70  H9   C19  C20  121.48  3.000
 K70  H9   C19  C18  120.75  3.000
 K70  C20  C19  C18  117.75  3.000
 K70  H10  C20  C21  120.87  3.000
 K70  H10  C20  C19  121.34  3.000
 K70  C21  C20  C19  117.77  3.000
 K70  H11  C21  N22  115.87  3.000
 K70  H11  C21  C20  120.07  3.000
 K70  N22  C21  C20  124.06  3.000
 K70  N22  C23  N10  118.54  3.000
 K70  N10  C23  C18  121.09  3.000
 K70  N22  C23  C18  120.37  3.000
 K70  H12  C24  C25  119.10  3.000
 K70  H12  C24  C08  120.27  3.000
 K70  C25  C24  C08  120.63  3.000
 K70  H13  C25  C24  118.70  3.000
 K70  H13  C25  C05  120.96  3.000
 K70  C24  C25  C05  120.33  3.000
 K70  H14  N03  O04  113.83  3.000
 K70  H14  N03  C02  121.09  3.000
 K70  O04  N03  C02  118.59  3.000
 K70  C23  N10  C11  119.94  3.000
 K70  C11  N10  C09  118.73  3.000
 K70  C23  N10  C09  118.71  3.000
 K70  C23  N22  C21  119.06  3.000
 K70  H15  O04  N03  105.89  3.000
 K70  H16  S17  C18  100.13  3.000
 K70  H16  S17  C16  100.28  3.000
 K70  C18  S17  C16   99.47  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
 K70  CONST_01  C08  C24  C25  C05    0.00   0.0  0
 K70  CONST_02  C08  C07  C06  C05    0.00   0.0  0
 K70  CONST_03  C24  C08  C07  C06    0.00   0.0  0
 K70  CONST_04  C24  C25  C05  C06    0.00   0.0  0
 K70  CONST_05  C25  C24  C08  C07    0.00   0.0  0
 K70  CONST_06  C25  C05  C06  C07    0.00   0.0  0
 K70  CONST_07  C21  C20  C19  C18    0.00   0.0  0
 K70  CONST_08  C21  N22  C23  C18    0.00   0.0  0
 K70  CONST_09  N22  C21  C20  C19    0.00   0.0  0
 K70  CONST_10  N22  C23  C18  C19    0.00   0.0  0
 K70  CONST_11  C23  N22  C21  C20    0.00   0.0  0
 K70  CONST_12  C23  C18  C19  C20    0.00   0.0  0
 K70  CONST_13  C24  C25  C05  C02  180.00   0.0  0
 K70  CONST_14  C07  C06  C05  C02  180.00   0.0  0
 K70  CONST_15  C09  C08  C07  C06  180.00   0.0  0
 K70  CONST_16  C25  C24  C08  C09  180.00   0.0  0
 K70  CONST_17  H12  C24  C25  C05  180.00   0.0  0
 K70  CONST_18  H2   C07  C06  C05  180.00   0.0  0
 K70  CONST_19  H13  C25  C05  C06  180.00   0.0  0
 K70  CONST_20  H1   C06  C07  C08  180.00   0.0  0
 K70  CONST_21  H10  C20  C19  C18  180.00   0.0  0
 K70  CONST_22  H11  C21  C20  C19  180.00   0.0  0
 K70  CONST_23  H9   C19  C20  C21  180.00   0.0  0
 K70  CONST_24  O04  N03  C02  C05  180.00   0.0  0
 K70  CONST_26  O04  N03  C02  O01    0.00   0.0  0
 K70  Var_01    N10  C09  C08  C07  137.09  30.0  2
 K70  Var_02    C23  N10  C09  C08  139.17  30.0  3
 K70  Var_03    O01  C02  C05  C06  -28.89  30.0  2

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
 K70  plan-1  C02  0.020
 K70  plan-1  C05  0.020
 K70  plan-1  C06  0.020
 K70  plan-1  C07  0.020
 K70  plan-1  C08  0.020
 K70  plan-1  C09  0.020
 K70  plan-1  C24  0.020
 K70  plan-1  C25  0.020
 K70  plan-1  H1   0.020
 K70  plan-1  H2   0.020
 K70  plan-1  H12  0.020
 K70  plan-1  H13  0.020
 K70  plan-2  C09  0.020
 K70  plan-2  C11  0.020
 K70  plan-2  C12  0.020
 K70  plan-2  C13  0.020
 K70  plan-2  C14  0.020
 K70  plan-2  C15  0.020
 K70  plan-2  C16  0.020
 K70  plan-2  C18  0.020
 K70  plan-2  C19  0.020
 K70  plan-2  C20  0.020
 K70  plan-2  C21  0.020
 K70  plan-2  C23  0.020
 K70  plan-2  N10  0.020
 K70  plan-2  N22  0.020
 K70  plan-2  S17  0.020
 K70  plan-2  H6   0.020
 K70  plan-2  H7   0.020
 K70  plan-2  H8   0.020
 K70  plan-2  H9   0.020
 K70  plan-2  H10  0.020
 K70  plan-2  H11  0.020
 K70  plan-2  H16  0.020
 K70  plan-2  H5   0.020
 K70  plan-3  C02  0.020
 K70  plan-3  C05  0.020
 K70  plan-3  N03  0.020
 K70  plan-3  O01  0.020
 K70  plan-3  O04  0.020
 K70  plan-3  H14  0.020

