# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:15:35 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
#
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
 MKY  MKY  'ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate'  ligand  34  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MKY
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
 MKY  C1    C  CH3   0  -0.690   5.2098  -2.7610  -0.1665
 MKY  C2    C  CH2   0  -0.183   3.9235  -2.2997  -0.8043
 MKY  O3    O  O2    0  -0.451   3.1006  -1.7211   0.2272
 MKY  C4    C  C     0   0.599   1.9381  -1.2087  -0.1227
 MKY  O5    O  O     0  -0.436   1.5048  -1.1719  -1.2439
 MKY  C6    C  CH2   0  -0.473   1.2021  -0.6717   1.0896
 MKY  C8    C  CR6   0   0.354  -3.7743  -1.6575   0.0513
 MKY  C9    C  CR16  0  -0.343  -2.7639  -2.5091   0.5034
 MKY  C10   C  CR16  0  -0.303  -1.4835  -2.0350   0.7390
 MKY  C11   C  CR56  0   0.530  -1.2152  -0.6918   0.5196
 MKY  N12   N  NR5   0  -0.561  -0.0162  -0.0211   0.7058
 MKY  C13   C  CR5   0   0.352  -0.0179   1.2896   0.3439
 MKY  N14   N  N     0  -0.527   1.0539   1.9907   0.4028
 MKY  C15   C  C     0   0.520   1.0128   3.3240   0.0497
 MKY  N16   N  NH2   0  -0.830   2.2314   3.9259   0.1758
 MKY  N17   N  N     0  -0.708  -0.0824   3.8872  -0.3053
 MKY  S18   S  S2    0   0.216  -1.6319   1.7875  -0.1681
 MKY  C19   C  CR56  0  -0.268  -2.2191   0.1519   0.0627
 MKY  C20   C  CR16  0  -0.422  -3.5028  -0.3112  -0.1731
 MKY  H1    H  HCH3  0   0.238   5.7597  -1.9310   0.2766
 MKY  H1A   H  HCH3  0   0.239   5.0314  -3.5129   0.6019
 MKY  H1B   H  HCH3  0   0.242   5.8423  -3.2094  -0.9319
 MKY  H2    H  HCH2  0   0.241   4.1141  -1.5541  -1.5778
 MKY  H2A   H  HCH2  0   0.241   3.3911  -3.1349  -1.2625
 MKY  H6    H  HCH2  0   0.319   0.9864  -1.4859   1.7841
 MKY  H6A   H  HCH2  0   0.325   1.8380   0.0342   1.6232
 MKY  HO7   H  HOH1  0   0.475  -5.6063  -1.5240  -0.4808
 MKY  H9    H  HCR6  0   0.272  -2.9846  -3.5559   0.6678
 MKY  H10   H  HCR6  0   0.276  -0.7185  -2.7200   1.0811
 MKY  HN16  H  HNH2  0   0.385   3.0370   3.3232   0.1992
 MKY  HN1A  H  HNH2  0   0.388   2.3764   4.8008  -0.2993
 MKY  HN17  H  H     0   0.332   0.0352   4.8646  -0.5469
 MKY  H20   H  HCR6  0   0.286  -4.2756   0.3614  -0.5284
 MKY  O7    O  OH1   0  -0.635  -4.9949  -2.1942  -0.1565

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
 MKY  C1   C2    single    1.508  0.020  1.508
 MKY  C1   H1    single    0.970  0.020  1.090
 MKY  C1   H1A   single    0.970  0.020  1.090
 MKY  C1   H1B   single    0.970  0.020  1.090
 MKY  O3   C2    single    1.441  0.020  1.441
 MKY  C2   H2    single    0.970  0.020  1.090
 MKY  C2   H2A   single    0.970  0.020  1.090
 MKY  O3   C4    single    1.318  0.020  1.318
 MKY  C6   C4    single    1.516  0.020  1.516
 MKY  C4   O5    double    1.203  0.020  1.203
 MKY  C6   N12   single    1.433  0.020  1.433
 MKY  C6   H6    single    0.970  0.020  1.090
 MKY  C6   H6A   single    0.970  0.020  1.090
 MKY  C8   O7    single    1.350  0.020  1.350
 MKY  O7   HO7   single    0.850  0.020  0.980
 MKY  C9   C8    aromatic  1.397  0.020  1.397
 MKY  C20  C8    aromatic  1.392  0.020  1.392
 MKY  C10  C9    aromatic  1.386  0.020  1.386
 MKY  C9   H9    single    0.930  0.020  1.080
 MKY  C11  C10   aromatic  1.387  0.020  1.387
 MKY  C10  H10   single    0.930  0.020  1.080
 MKY  N12  C11   single    1.386  0.020  1.386
 MKY  C11  C19   aromatic  1.389  0.020  1.389
 MKY  C13  N12   single    1.360  0.020  1.360
 MKY  N14  C13   double    1.282  0.020  1.282
 MKY  C13  S18   single    1.765  0.020  1.765
 MKY  C15  N14   single    1.380  0.020  1.380
 MKY  N17  C15   double    1.282  0.020  1.282
 MKY  C15  N16   single    1.365  0.020  1.365
 MKY  N16  HN16  single    0.890  0.020  1.040
 MKY  N16  HN1A  single    0.890  0.020  1.040
 MKY  N17  HN17  single    0.890  0.020  1.040
 MKY  S18  C19   single    1.753  0.020  1.753
 MKY  C19  C20   aromatic  1.385  0.020  1.385
 MKY  C20  H20   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
 MKY  H1B   C1   H1A   107.84  3.000
 MKY  H1B   C1   H1    107.83  3.000
 MKY  H1A   C1   H1    108.75  3.000
 MKY  H1B   C1   C2    108.90  3.000
 MKY  H1A   C1   C2    111.69  3.000
 MKY  H1    C1   C2    111.68  3.000
 MKY  H2A   C2   H2    108.09  3.000
 MKY  H2A   C2   O3    109.22  3.000
 MKY  H2    C2   O3    109.45  3.000
 MKY  H2A   C2   C1    111.07  3.000
 MKY  H2    C2   C1    111.09  3.000
 MKY  O3    C2   C1    107.89  3.000
 MKY  C4    O3   C2    118.03  3.000
 MKY  C6    C4   O5    124.03  3.000
 MKY  O5    C4   O3    125.26  3.000
 MKY  C6    C4   O3    110.71  3.000
 MKY  H6A   C6   H6    106.67  3.000
 MKY  H6A   C6   N12   109.46  3.000
 MKY  H6    C6   N12   109.93  3.000
 MKY  H6A   C6   C4    109.74  3.000
 MKY  H6    C6   C4    109.90  3.000
 MKY  N12   C6   C4    111.05  3.000
 MKY  C20   C8   C9    120.07  3.000
 MKY  C20   C8   O7    122.44  3.000
 MKY  C9    C8   O7    117.49  3.000
 MKY  H9    C9   C10   119.58  3.000
 MKY  H9    C9   C8    119.43  3.000
 MKY  C10   C9   C8    120.99  3.000
 MKY  H10   C10  C11   121.74  3.000
 MKY  H10   C10  C9    119.36  3.000
 MKY  C11   C10  C9    118.89  3.000
 MKY  C19   C11  N12   112.06  3.000
 MKY  C19   C11  C10   120.04  3.000
 MKY  N12   C11  C10   127.91  3.000
 MKY  C13   N12  C11   115.43  3.000
 MKY  C13   N12  C6    120.65  3.000
 MKY  C11   N12  C6    123.47  3.000
 MKY  S18   C13  N14   128.57  3.000
 MKY  S18   C13  N12   110.51  3.000
 MKY  N14   C13  N12   120.92  3.000
 MKY  C15   N14  C13   119.46  3.000
 MKY  N17   C15  N16   126.49  3.000
 MKY  N16   C15  N14   112.08  3.000
 MKY  N17   C15  N14   121.39  3.000
 MKY  HN1A  N16  HN16  114.61  3.000
 MKY  HN1A  N16  C15   117.94  3.000
 MKY  HN16  N16  C15   116.92  3.000
 MKY  HN17  N17  C15   112.99  3.000
 MKY  C19   S18  C13    90.28  3.000
 MKY  C20   C19  S18   126.87  3.000
 MKY  C20   C19  C11   121.53  3.000
 MKY  S18   C19  C11   111.59  3.000
 MKY  H20   C20  C19   120.60  3.000
 MKY  H20   C20  C8    120.92  3.000
 MKY  C19   C20  C8    118.48  3.000
 MKY  HO7   O7   C8    110.43  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
 MKY  CONST_01  C11   C10  C9   C8     0.00   0.0  0
 MKY  CONST_02  C11   C19  C20  C8     0.00   0.0  0
 MKY  CONST_03  C19   C20  C8   C9     0.00   0.0  0
 MKY  CONST_04  C19   C11  C10  C9     0.00   0.0  0
 MKY  CONST_05  C20   C8   C9   C10    0.00   0.0  0
 MKY  CONST_06  C20   C19  C11  C10    0.00   0.0  0
 MKY  CONST_07  S18   C13  N12  C11    0.00   0.0  0
 MKY  CONST_08  C10   C9   C8   O7   180.00   0.0  0
 MKY  CONST_09  C19   C20  C8   O7   180.00   0.0  0
 MKY  CONST_10  S18   C13  N12  C6   180.00   0.0  0
 MKY  CONST_11  N14   C13  N12  C11  180.00   0.0  0
 MKY  CONST_12  H10   C10  C9   C8   180.00   0.0  0
 MKY  CONST_13  H20   C20  C8   C9   180.00   0.0  0
 MKY  CONST_14  H9    C9   C10  C11  180.00   0.0  0
 MKY  CONST_15  N14   C13  N12  C6     0.00   0.0  0
 MKY  CONST_16  C15   N14  C13  N12  180.00   0.0  0
 MKY  CONST_17  S18   C13  N14  C15    0.00   0.0  0
 MKY  CONST_18  N17   C15  N14  C13    0.00   0.0  0
 MKY  CONST_19  N16   C15  N14  C13  180.00   0.0  0
 MKY  CONST_20  HN17  N17  C15  N14  180.00   0.0  0
 MKY  Var_01    C11   N12  C6   C4    85.80  30.0  3
 MKY  Var_02    N12   C6   C4   O3   175.56  30.0  2
 MKY  Var_03    C6    C4   O3   C2   178.95  30.0  3
 MKY  Var_04    H1    C1   C2   O3   -61.48  30.0  3
 MKY  Var_05    H2    C2   O3   C4    56.76  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
 MKY  plan-1  C6    0.020
 MKY  plan-1  C8    0.020
 MKY  plan-1  C9    0.020
 MKY  plan-1  C10   0.020
 MKY  plan-1  C11   0.020
 MKY  plan-1  N12   0.020
 MKY  plan-1  C13   0.020
 MKY  plan-1  N14   0.020
 MKY  plan-1  C15   0.020
 MKY  plan-1  N16   0.020
 MKY  plan-1  N17   0.020
 MKY  plan-1  S18   0.020
 MKY  plan-1  C19   0.020
 MKY  plan-1  C20   0.020
 MKY  plan-1  H9    0.020
 MKY  plan-1  H10   0.020
 MKY  plan-1  HN16  0.020
 MKY  plan-1  HN1A  0.020
 MKY  plan-1  HN17  0.020
 MKY  plan-1  H20   0.020
 MKY  plan-1  O7    0.020
 MKY  plan-2  O3    0.020
 MKY  plan-2  C4    0.020
 MKY  plan-2  O5    0.020
 MKY  plan-2  C6    0.020

