# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:43:33 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(1,3-benzothiazol-2-yl)guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1sc2ccccc2n1
#
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
 GO2  GO2  1-(1,3-benzothiazol-2-yl)guanidine  ligand  21  13  .  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_GO2
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
 GO2  C4  C  CR56  0   0.347  -1.3993  -0.7987   0.0114
 GO2  C5  C  CR16  0  -0.290  -2.5778   1.3336  -0.0473
 GO2  C6  C  CR16  0  -0.274  -3.7777   0.6399  -0.0386
 GO2  C7  C  CR16  0  -0.261  -3.7927  -0.7574  -0.0048
 GO2  C8  C  CR16  0  -0.319  -2.6150  -1.4832   0.0202
 GO2  N2  N  N     0  -0.694   2.9244   1.2903   0.0057
 GO2  C3  C  CR56  0  -0.234  -1.3975   0.6028  -0.0222
 GO2  N3  N  NH2   0  -0.840   4.3653  -0.5944   0.0586
 GO2  C1  C  CR5   0   0.311   0.7715  -0.4804   0.0156
 GO2  C2  C  C     0   0.599   3.1578   0.0383   0.0108
 GO2  S1  S  S2    0   0.214   0.2435   1.1912  -0.0218
 GO2  N4  N  N     0  -0.464  -0.1563  -1.3802   0.0319
 GO2  H1  H  HCR6  0   0.267  -2.5662   2.4156  -0.0724
 GO2  H2  H  HCR6  0   0.257  -4.7105   1.1876  -0.0587
 GO2  H3  H  HCR6  0   0.256  -4.7405  -1.2800   0.0008
 GO2  H4  H  HCR6  0   0.257  -2.6272  -2.5653   0.0459
 GO2  H5  H  HNH1  0   0.421   2.2502  -1.8281   0.0806
 GO2  H6  H  H     0   0.346   3.7730   1.8404  -0.0343
 GO2  H7  H  HNH2  0   0.400   4.4303  -1.5300  -0.3101
 GO2  H8  H  HNH2  0   0.401   5.1690  -0.0287  -0.1608
 GO2  N1  N  NH1   0  -0.702   2.0831  -0.8335   0.0296

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
 GO2  S1  C1  aromatic  1.753  0.020  1.753
 GO2  S1  C3  aromatic  1.743  0.020  1.743
 GO2  N2  C2  double    1.274  0.020  1.274
 GO2  N1  C1  single    1.358  0.020  1.358
 GO2  N1  C2  single    1.384  0.020  1.384
 GO2  C1  N4  aromatic  1.293  0.020  1.293
 GO2  C3  C5  aromatic  1.389  0.020  1.389
 GO2  C3  C4  aromatic  1.402  0.020  1.402
 GO2  C5  C6  aromatic  1.386  0.020  1.386
 GO2  C2  N3  single    1.364  0.020  1.364
 GO2  C6  C7  aromatic  1.398  0.020  1.398
 GO2  N4  C4  aromatic  1.373  0.020  1.373
 GO2  C4  C8  aromatic  1.395  0.020  1.395
 GO2  C7  C8  aromatic  1.384  0.020  1.384
 GO2  C5  H1  single    0.930  0.020  1.080
 GO2  C6  H2  single    0.930  0.020  1.080
 GO2  C7  H3  single    0.930  0.020  1.080
 GO2  C8  H4  single    0.930  0.020  1.080
 GO2  N1  H5  single    0.860  0.020  1.020
 GO2  N2  H6  single    0.890  0.020  1.040
 GO2  N3  H7  single    0.890  0.020  1.040
 GO2  N3  H8  single    0.890  0.020  1.040

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
 GO2  N4  C4  C3  115.00  3.000
 GO2  N4  C4  C8  125.54  3.000
 GO2  C3  C4  C8  119.46  3.000
 GO2  H1  C5  C3  121.17  3.000
 GO2  H1  C5  C6  120.65  3.000
 GO2  C3  C5  C6  118.18  3.000
 GO2  H2  C6  C7  119.82  3.000
 GO2  H2  C6  C5  119.53  3.000
 GO2  C7  C6  C5  120.66  3.000
 GO2  H3  C7  C8  119.46  3.000
 GO2  H3  C7  C6  119.49  3.000
 GO2  C8  C7  C6  121.04  3.000
 GO2  H4  C8  C7  121.02  3.000
 GO2  H4  C8  C4  120.03  3.000
 GO2  C7  C8  C4  118.96  3.000
 GO2  H6  N2  C2  112.39  3.000
 GO2  S1  C3  C5  128.50  3.000
 GO2  C5  C3  C4  121.70  3.000
 GO2  S1  C3  C4  109.80  3.000
 GO2  H8  N3  H7  112.97  3.000
 GO2  H8  N3  C2  116.00  3.000
 GO2  H7  N3  C2  118.35  3.000
 GO2  N4  C1  S1  116.60  3.000
 GO2  N4  C1  N1  120.80  3.000
 GO2  S1  C1  N1  122.60  3.000
 GO2  N3  C2  N2  128.20  3.000
 GO2  N3  C2  N1  113.25  3.000
 GO2  N2  C2  N1  118.49  3.000
 GO2  C1  S1  C3   87.80  3.000
 GO2  C1  N4  C4  110.79  3.000
 GO2  H5  N1  C2  119.51  3.000
 GO2  H5  N1  C1  114.60  3.000
 GO2  C2  N1  C1  125.87  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
 GO2  CONST_01  C1  S1  C3  C4    0.00  0.0  0
 GO2  CONST_02  C6  C5  C3  C4    0.00  0.0  0
 GO2  CONST_03  S1  C1  N4  C4    0.00  0.0  0
 GO2  CONST_04  C6  C7  C8  C4    0.00  0.0  0
 GO2  CONST_05  C1  S1  C3  C5  180.00  0.0  0
 GO2  CONST_06  N4  C4  C3  C5  180.00  0.0  0
 GO2  CONST_07  C8  C4  C3  C5    0.00  0.0  0
 GO2  CONST_08  C8  C7  C6  C5    0.00  0.0  0
 GO2  CONST_09  S1  C3  C5  C6  180.00  0.0  0
 GO2  CONST_10  C3  C5  C6  C7    0.00  0.0  0
 GO2  CONST_11  C3  C4  C8  C7    0.00  0.0  0
 GO2  CONST_12  N4  C4  C8  C7  180.00  0.0  0
 GO2  CONST_13  S1  C3  C4  C8  180.00  0.0  0
 GO2  CONST_14  C1  N4  C4  C8  180.00  0.0  0
 GO2  CONST_15  N4  C1  S1  C3    0.00  0.0  0
 GO2  CONST_16  C1  N4  C4  C3    0.00  0.0  0
 GO2  CONST_17  N4  C4  C3  S1    0.00  0.0  0
 GO2  CONST_18  N1  C1  N4  C4  180.00  0.0  0
 GO2  CONST_19  C3  S1  C1  N1  180.00  0.0  0
 GO2  CONST_20  H1  C5  C3  C4  180.00  0.0  0
 GO2  CONST_21  H3  C7  C8  C4  180.00  0.0  0
 GO2  CONST_22  H4  C8  C7  C6  180.00  0.0  0
 GO2  CONST_23  H2  C6  C7  C8  180.00  0.0  0
 GO2  CONST_24  S1  C1  N1  C2    0.00  0.0  0
 GO2  CONST_25  N4  C1  N1  C2  180.00  0.0  0
 GO2  CONST_26  H5  N1  C1  S1  180.00  0.0  0
 GO2  CONST_27  C1  N1  C2  N2    0.00  0.0  0
 GO2  CONST_28  C1  N1  C2  N3  180.00  0.0  0
 GO2  CONST_29  H6  N2  C2  N1  180.00  0.0  0
 GO2  CONST_31  H8  N3  C2  N1  180.00  0.0  0

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
 GO2  plan-1  C4  0.020
 GO2  plan-1  C5  0.020
 GO2  plan-1  C6  0.020
 GO2  plan-1  C7  0.020
 GO2  plan-1  C8  0.020
 GO2  plan-1  C3  0.020
 GO2  plan-1  C1  0.020
 GO2  plan-1  S1  0.020
 GO2  plan-1  N4  0.020
 GO2  plan-1  H1  0.020
 GO2  plan-1  H2  0.020
 GO2  plan-1  H3  0.020
 GO2  plan-1  H4  0.020
 GO2  plan-1  N1  0.020
 GO2  plan-2  N2  0.020
 GO2  plan-2  N3  0.020
 GO2  plan-2  C1  0.020
 GO2  plan-2  C2  0.020
 GO2  plan-2  H5  0.020
 GO2  plan-2  H6  0.020
 GO2  plan-2  H7  0.020
 GO2  plan-2  H8  0.020
 GO2  plan-2  N1  0.020

