# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:25:01 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=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
 G4A  G4A  2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium  ligand  45  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G4A
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
 G4A  C    C  CR16   0  -0.311   5.2620   2.4638   0.0948
 G4A  C2   C  CR56   0   0.326   4.3054   0.2827  -0.2591
 G4A  C3   C  CR56   0   0.342   4.1843   1.5998   0.1450
 G4A  C10  C  CR16   0  -0.314  -2.5995  -3.0966   0.4922
 G4A  C11  C  CR56   0  -0.284  -0.2888  -3.2772  -0.1779
 G4A  C12  C  CR56   0   0.565  -1.3352  -2.5363   0.3603
 G4A  C13  C  CR5    0   0.278   0.3371  -0.9554   0.4219
 G4A  C14  C  CR16   0  -0.249  -2.7743  -4.4098   0.0866
 G4A  C15  C  CR16   0  -0.262  -1.7196  -5.1532  -0.4412
 G4A  C16  C  CR16   0  -0.273  -0.4605  -4.5913  -0.5812
 G4A  C18  C  CH2    0  -0.446  -2.6145   0.5110   0.2518
 G4A  C19  C  CH2    0  -0.641  -3.5542   1.5003   0.9183
 G4A  C4   C  CR5    0   0.752   2.2377   0.5836   0.3770
 G4A  C5   C  C1     0  -0.605   0.9102   0.2939   0.6344
 G4A  C7   C  CR16   0  -0.253   6.4579   1.9307  -0.3741
 G4A  C8   C  CR16   0  -0.265   6.5650   0.5989  -0.7737
 G4A  C9   C  CR16   0  -0.331   5.4749  -0.2660  -0.7246
 G4A  N20  N  NR5    0  -0.570   2.8671   1.7512   0.5520
 G4A  N21  N  NR5    1  -0.569  -0.9417  -1.2527   0.7108
 G4A  O22  O  O      0  -0.466   3.0864  -0.3231  -0.1034
 G4A  O23  O  OS    -1  -0.764  -5.2544   3.4434   0.5466
 G4A  O24  O  OS     0  -0.767  -3.3405   3.2685  -0.9983
 G4A  O25  O  OS     0  -0.767  -5.1849   1.6409  -1.1320
 G4A  S26  S  S2     0   0.304   1.1613  -2.3225  -0.2594
 G4A  S27  S  S      0   1.405  -4.4075   2.5532  -0.2703
 G4A  H1   H  HCR6   0   0.291   5.1893   3.4987   0.3986
 G4A  H2   H  HCR6   0   0.287  -3.4341  -2.5361   0.8907
 G4A  H3   H  HCR6   0   0.275  -3.7525  -4.8613   0.1805
 G4A  H4   H  HCR6   0   0.274  -1.8853  -6.1759  -0.7504
 G4A  H5   H  HCR6   0   0.285   0.3626  -5.1580  -0.9947
 G4A  H6   H  HCH2   0   0.294  -1.3174   0.3444   1.9876
 G4A  H7   H  HCH2   0   0.299  -2.5637  -0.8632   1.9284
 G4A  H8   H  HCH2   0   0.256  -1.8988   1.0453  -0.3764
 G4A  H9   H  HCH2   0   0.258  -3.1784  -0.1617  -0.3978
 G4A  H10  H  HCH2   0   0.270  -4.3174   0.9836   1.5045
 G4A  H11  H  HCH2   0   0.269  -3.0090   2.1632   1.5946
 G4A  H12  H  H      0   0.311   0.2994   1.1022   1.0061
 G4A  H14  H  HCH3   0   0.286   1.7107   3.4731   0.2507
 G4A  H15  H  HCH3   0   0.281   1.5870   2.7412   1.8675
 G4A  H16  H  HCH3   0   0.289   3.0391   3.6249   1.4168
 G4A  H17  H  HCR6   0   0.276   7.3278   2.5705  -0.4292
 G4A  H18  H  HCR6   0   0.277   7.5148   0.2266  -1.1311
 G4A  H19  H  HCR6   0   0.292   5.5466  -1.2996  -1.0326
 G4A  C6   C  CH3    0  -0.546   2.2589   2.9689   1.0440
 G4A  C17  C  CH2    0  -0.360  -1.8700  -0.3000   1.3049

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
 G4A  C7   C    aromatic  1.391  0.020  1.391
 G4A  C7   C8   aromatic  1.395  0.020  1.395
 G4A  C    C3   aromatic  1.382  0.020  1.382
 G4A  C8   C9   aromatic  1.392  0.020  1.392
 G4A  C6   N20  single    1.447  0.020  1.447
 G4A  C3   N20  single    1.387  0.020  1.387
 G4A  C3   C2   aromatic  1.383  0.020  1.383
 G4A  N20  C4   single    1.338  0.020  1.338
 G4A  C9   C2   aromatic  1.373  0.020  1.373
 G4A  C2   O22  single    1.370  0.020  1.370
 G4A  C4   O22  single    1.332  0.020  1.332
 G4A  C4   C5   double    1.383  0.020  1.383
 G4A  C5   C13  single    1.391  0.020  1.391
 G4A  C13  S26  aromatic  1.736  0.020  1.736
 G4A  C13  N21  aromatic  1.344  0.020  1.344
 G4A  C17  N21  single    1.457  0.020  1.457
 G4A  C17  C18  single    1.524  0.020  1.524
 G4A  S26  C11  aromatic  1.738  0.020  1.738
 G4A  N21  C12  aromatic  1.388  0.020  1.388
 G4A  C12  C11  aromatic  1.391  0.020  1.391
 G4A  C12  C10  aromatic  1.389  0.020  1.389
 G4A  C11  C16  aromatic  1.385  0.020  1.385
 G4A  C10  C14  aromatic  1.386  0.020  1.386
 G4A  C19  C18  single    1.519  0.020  1.519
 G4A  C19  S27  single    1.803  0.020  1.803
 G4A  C16  C15  aromatic  1.386  0.020  1.386
 G4A  C14  C15  aromatic  1.394  0.020  1.394
 G4A  S27  O25  deloc     1.476  0.020  1.476
 G4A  S27  O24  deloc     1.476  0.020  1.476
 G4A  S27  O23  deloc     1.476  0.020  1.476
 G4A  C    H1   single    0.930  0.020  1.080
 G4A  C10  H2   single    0.930  0.020  1.080
 G4A  C14  H3   single    0.930  0.020  1.080
 G4A  C15  H4   single    0.930  0.020  1.080
 G4A  C16  H5   single    0.930  0.020  1.080
 G4A  C17  H6   single    0.970  0.020  1.090
 G4A  C17  H7   single    0.970  0.020  1.090
 G4A  C18  H8   single    0.970  0.020  1.090
 G4A  C18  H9   single    0.970  0.020  1.090
 G4A  C19  H10  single    0.970  0.020  1.090
 G4A  C19  H11  single    0.970  0.020  1.090
 G4A  C5   H12  single    0.930  0.020  1.080
 G4A  C6   H14  single    0.970  0.020  1.090
 G4A  C6   H15  single    0.970  0.020  1.090
 G4A  C6   H16  single    0.970  0.020  1.090
 G4A  C7   H17  single    0.930  0.020  1.080
 G4A  C8   H18  single    0.930  0.020  1.080
 G4A  C9   H19  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
 G4A  H1   C    C7   121.30  3.000
 G4A  H1   C    C3   122.40  3.000
 G4A  C7   C    C3   116.31  3.000
 G4A  O22  C2   C9   128.29  3.000
 G4A  O22  C2   C3   108.06  3.000
 G4A  C9   C2   C3   123.66  3.000
 G4A  N20  C3   C2   105.84  3.000
 G4A  C2   C3   C    121.09  3.000
 G4A  N20  C3   C    133.07  3.000
 G4A  H2   C10  C14  120.12  3.000
 G4A  H2   C10  C12  121.90  3.000
 G4A  C14  C10  C12  117.99  3.000
 G4A  S26  C11  C16  127.65  3.000
 G4A  C16  C11  C12  121.66  3.000
 G4A  S26  C11  C12  110.69  3.000
 G4A  N21  C12  C11  112.17  3.000
 G4A  C11  C12  C10  120.45  3.000
 G4A  N21  C12  C10  127.39  3.000
 G4A  S26  C13  N21  111.22  3.000
 G4A  N21  C13  C5   123.90  3.000
 G4A  S26  C13  C5   124.88  3.000
 G4A  H3   C14  C15  119.64  3.000
 G4A  H3   C14  C10  118.97  3.000
 G4A  C15  C14  C10  121.39  3.000
 G4A  H4   C15  C16  119.59  3.000
 G4A  H4   C15  C14  119.78  3.000
 G4A  C16  C15  C14  120.62  3.000
 G4A  H5   C16  C15  121.17  3.000
 G4A  H5   C16  C11  120.93  3.000
 G4A  C15  C16  C11  117.90  3.000
 G4A  H9   C18  H8   107.32  3.000
 G4A  H9   C18  C19  110.06  3.000
 G4A  H8   C18  C19  109.84  3.000
 G4A  H9   C18  C17  109.61  3.000
 G4A  H8   C18  C17  109.75  3.000
 G4A  C19  C18  C17  110.23  3.000
 G4A  H11  C19  H10  107.67  3.000
 G4A  H11  C19  S27  106.85  3.000
 G4A  H10  C19  S27  107.42  3.000
 G4A  H11  C19  C18  110.98  3.000
 G4A  H10  C19  C18  111.09  3.000
 G4A  S27  C19  C18  112.58  3.000
 G4A  O22  C4   N20  109.98  3.000
 G4A  O22  C4   C5   122.43  3.000
 G4A  N20  C4   C5   127.59  3.000
 G4A  H12  C5   C4   116.78  3.000
 G4A  H12  C5   C13  119.48  3.000
 G4A  C4   C5   C13  123.73  3.000
 G4A  H17  C7   C8   119.26  3.000
 G4A  H17  C7   C    118.83  3.000
 G4A  C8   C7   C    121.91  3.000
 G4A  H18  C8   C9   119.05  3.000
 G4A  H18  C8   C7   119.42  3.000
 G4A  C9   C8   C7   121.54  3.000
 G4A  H19  C9   C8   122.15  3.000
 G4A  H19  C9   C2   122.36  3.000
 G4A  C8   C9   C2   115.50  3.000
 G4A  C6   N20  C4   125.53  3.000
 G4A  C4   N20  C3   108.24  3.000
 G4A  C6   N20  C3   126.20  3.000
 G4A  C17  N21  C13  123.31  3.000
 G4A  C17  N21  C12  121.82  3.000
 G4A  C13  N21  C12  114.84  3.000
 G4A  C4   O22  C2   107.88  3.000
 G4A  C13  S26  C11   91.04  3.000
 G4A  O25  S27  O24  113.09  3.000
 G4A  O24  S27  O23  113.29  3.000
 G4A  O25  S27  O23  113.19  3.000
 G4A  O23  S27  C19  105.01  3.000
 G4A  O24  S27  C19  105.43  3.000
 G4A  O25  S27  C19  105.85  3.000
 G4A  H16  C6   H15  108.11  3.000
 G4A  H16  C6   H14  109.42  3.000
 G4A  H15  C6   H14  109.75  3.000
 G4A  H16  C6   N20  108.86  3.000
 G4A  H15  C6   N20  109.94  3.000
 G4A  H14  C6   N20  110.71  3.000
 G4A  H7   C17  H6   105.67  3.000
 G4A  H7   C17  N21  107.53  3.000
 G4A  H6   C17  N21  108.61  3.000
 G4A  H7   C17  C18  111.08  3.000
 G4A  H6   C17  C18  111.48  3.000
 G4A  N21  C17  C18  112.19  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
 G4A  CONST_01  C9   C8   C7   C       0.00   0.0  0
 G4A  CONST_02  C9   C2   C3   C       0.00   0.0  0
 G4A  CONST_03  C7   C    C3   C2      0.00   0.0  0
 G4A  CONST_04  C7   C8   C9   C2      0.00   0.0  0
 G4A  CONST_05  C8   C7   C    C3      0.00   0.0  0
 G4A  CONST_06  C8   C9   C2   C3      0.00   0.0  0
 G4A  CONST_07  C13  N21  C12  C10   180.00   0.0  0
 G4A  CONST_08  S26  C11  C12  C10   180.00   0.0  0
 G4A  CONST_09  C16  C11  C12  C10     0.00   0.0  0
 G4A  CONST_10  C16  C15  C14  C10     0.00   0.0  0
 G4A  CONST_11  N21  C13  S26  C11     0.00   0.0  0
 G4A  CONST_12  C13  N21  C12  C11     0.00   0.0  0
 G4A  CONST_13  C14  C10  C12  C11     0.00   0.0  0
 G4A  CONST_14  C14  C15  C16  C11     0.00   0.0  0
 G4A  CONST_15  S26  C13  N21  C12     0.00   0.0  0
 G4A  CONST_16  C13  S26  C11  C12     0.00   0.0  0
 G4A  CONST_17  C15  C16  C11  C12     0.00   0.0  0
 G4A  CONST_18  C15  C14  C10  C12     0.00   0.0  0
 G4A  CONST_19  C16  C11  S26  C13   180.00   0.0  0
 G4A  CONST_20  N21  C12  C10  C14   180.00   0.0  0
 G4A  CONST_21  S26  C11  C16  C15   180.00   0.0  0
 G4A  CONST_22  N21  C12  C11  C16   180.00   0.0  0
 G4A  CONST_23  S26  C11  C12  N21     0.00   0.0  0
 G4A  CONST_24  C17  N21  C12  C10     0.00   0.0  0
 G4A  CONST_25  C5   C13  S26  C11   180.00   0.0  0
 G4A  CONST_26  C17  N21  C12  C11   180.00   0.0  0
 G4A  CONST_27  C5   C13  N21  C12   180.00   0.0  0
 G4A  CONST_28  S26  C13  N21  C17   180.00   0.0  0
 G4A  CONST_29  H18  C8   C7   C     180.00   0.0  0
 G4A  CONST_30  H1   C    C3   C2    180.00   0.0  0
 G4A  CONST_31  H17  C7   C    C3    180.00   0.0  0
 G4A  CONST_32  H19  C9   C2   C3    180.00   0.0  0
 G4A  CONST_33  H4   C15  C14  C10   180.00   0.0  0
 G4A  CONST_34  H2   C10  C12  C11   180.00   0.0  0
 G4A  CONST_35  H5   C16  C11  C12   180.00   0.0  0
 G4A  CONST_36  H3   C14  C10  C12   180.00   0.0  0
 G4A  Var_01    N20  C4   C5   C13  -179.97  30.0  2
 G4A  Var_02    S26  C13  C5   C4     -2.86  30.0  2
 G4A  Var_03    C18  C17  N21  C12   -88.56  30.0  3
 G4A  Var_04    H14  C6   N20  C3     98.09  30.0  3
 G4A  Var_05    N21  C17  C18  C19  -179.25  30.0  2
 G4A  Var_06    S27  C19  C18  C17   177.09  30.0  2
 G4A  Var_07    O25  S27  C19  C18    60.47  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
 G4A  plan-1  C    0.020
 G4A  plan-1  C2   0.020
 G4A  plan-1  C3   0.020
 G4A  plan-1  C4   0.020
 G4A  plan-1  C5   0.020
 G4A  plan-1  C7   0.020
 G4A  plan-1  C8   0.020
 G4A  plan-1  C9   0.020
 G4A  plan-1  N20  0.020
 G4A  plan-1  O22  0.020
 G4A  plan-1  H1   0.020
 G4A  plan-1  H17  0.020
 G4A  plan-1  H18  0.020
 G4A  plan-1  H19  0.020
 G4A  plan-1  C6   0.020
 G4A  plan-2  C10  0.020
 G4A  plan-2  C11  0.020
 G4A  plan-2  C12  0.020
 G4A  plan-2  C13  0.020
 G4A  plan-2  C14  0.020
 G4A  plan-2  C15  0.020
 G4A  plan-2  C16  0.020
 G4A  plan-2  C5   0.020
 G4A  plan-2  N21  0.020
 G4A  plan-2  S26  0.020
 G4A  plan-2  H2   0.020
 G4A  plan-2  H3   0.020
 G4A  plan-2  H4   0.020
 G4A  plan-2  H5   0.020
 G4A  plan-2  C17  0.020

