# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:20:08 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-diazanyl-1,3-benzothiazole-6-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1ccc2nc(NN)sc2c1
#
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
 7FU  7FU  2-diazanyl-1,3-benzothiazole-6-carbohydrazide  ligand  24  15  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7FU
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
 7FU  N1   N  NH2   0  -0.637   5.4392  -0.1987  -0.1963
 7FU  C6   C  CR56  0  -0.224  -0.5556   0.4817  -0.0368
 7FU  C7   C  CR56  0   0.357  -0.9271  -0.8713   0.0713
 7FU  C8   C  C     0   0.521   3.1730   0.4050   0.1851
 7FU  C10  C  CR16  0  -0.302   0.7601   0.8945   0.0040
 7FU  C13  C  CR16  0  -0.286   1.4013  -1.4192   0.2520
 7FU  N2   N  NH2   0  -0.634  -5.0694  -1.0543  -0.1583
 7FU  C3   C  CR5   0   0.324  -2.9420  -0.0356  -0.1226
 7FU  N4   N  N     0  -0.453  -2.2691  -1.1322   0.0219
 7FU  S5   S  S2    0   0.165  -1.9898   1.4516  -0.2136
 7FU  C9   C  CR6   0  -0.077   1.7577  -0.0699   0.1347
 7FU  O11  O  O     0  -0.478   3.4519   1.5340   0.5570
 7FU  C12  C  CR16  0  -0.315   0.0788  -1.8235   0.2242
 7FU  N15  N  NH1   0  -0.534   4.0885  -0.4975  -0.2191
 7FU  H1   H  HNH2  0   0.373   5.9268  -0.9458   0.2805
 7FU  H2   H  HNH2  0   0.370   5.7892  -0.1665  -1.1457
 7FU  H3   H  HCR6  0   0.272   1.0175   1.9426  -0.0732
 7FU  H4   H  HCR6  0   0.260   2.1600  -2.1776   0.3953
 7FU  H5   H  HNH2  0   0.377  -5.7064  -0.9760   0.6237
 7FU  H6   H  HNH2  0   0.377  -5.6195  -1.1067  -1.0059
 7FU  H7   H  HCR6  0   0.263  -0.1790  -2.8692   0.3280
 7FU  H8   H  HNH1  0   0.412  -4.6929   0.9812  -0.3296
 7FU  H9   H  HNH1  0   0.406   3.7887  -1.3497  -0.6686
 7FU  N14  N  NH1   0  -0.536  -4.2715   0.0722  -0.2060

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
 7FU  N2   N14  single    1.381  0.020  1.381
 7FU  N14  C3   single    1.336  0.020  1.336
 7FU  C3   N4   aromatic  1.295  0.020  1.295
 7FU  C3   S5   aromatic  1.768  0.020  1.768
 7FU  N4   C7   aromatic  1.368  0.020  1.368
 7FU  S5   C6   aromatic  1.740  0.020  1.740
 7FU  C7   C6   aromatic  1.407  0.020  1.407
 7FU  C7   C12  aromatic  1.394  0.020  1.394
 7FU  C6   C10  aromatic  1.380  0.020  1.380
 7FU  C12  C13  aromatic  1.383  0.020  1.383
 7FU  C10  C9   aromatic  1.394  0.020  1.394
 7FU  C13  C9   aromatic  1.400  0.020  1.400
 7FU  C9   C8   single    1.494  0.020  1.494
 7FU  C8   O11  double    1.221  0.020  1.221
 7FU  C8   N15  single    1.348  0.020  1.348
 7FU  N15  N1   single    1.383  0.020  1.383
 7FU  N1   H1   single    0.890  0.020  1.040
 7FU  N1   H2   single    0.890  0.020  1.040
 7FU  C10  H3   single    0.930  0.020  1.080
 7FU  C13  H4   single    0.930  0.020  1.080
 7FU  N2   H5   single    0.890  0.020  1.040
 7FU  N2   H6   single    0.890  0.020  1.040
 7FU  C12  H7   single    0.930  0.020  1.080
 7FU  N14  H8   single    0.860  0.020  1.020
 7FU  N15  H9   single    0.860  0.020  1.020

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
 7FU  H2   N1   H1   107.39  3.000
 7FU  H2   N1   N15  109.21  3.000
 7FU  H1   N1   N15  108.60  3.000
 7FU  S5   C6   C10  128.47  3.000
 7FU  C10  C6   C7   122.50  3.000
 7FU  S5   C6   C7   109.03  3.000
 7FU  C12  C7   N4   125.58  3.000
 7FU  C12  C7   C6   118.35  3.000
 7FU  N4   C7   C6   116.08  3.000
 7FU  N15  C8   O11  123.74  3.000
 7FU  N15  C8   C9   114.88  3.000
 7FU  O11  C8   C9   121.38  3.000
 7FU  H3   C10  C9   120.45  3.000
 7FU  H3   C10  C6   120.98  3.000
 7FU  C9   C10  C6   118.58  3.000
 7FU  H4   C13  C12  117.92  3.000
 7FU  H4   C13  C9   120.52  3.000
 7FU  C12  C13  C9   121.55  3.000
 7FU  H6   N2   H5   108.02  3.000
 7FU  H6   N2   N14  109.11  3.000
 7FU  H5   N2   N14  109.11  3.000
 7FU  N14  C3   S5   117.69  3.000
 7FU  S5   C3   N4   115.99  3.000
 7FU  N14  C3   N4   126.32  3.000
 7FU  C3   N4   C7   110.63  3.000
 7FU  C3   S5   C6    88.27  3.000
 7FU  C13  C9   C10  119.50  3.000
 7FU  C13  C9   C8   123.00  3.000
 7FU  C10  C9   C8   117.47  3.000
 7FU  H7   C12  C13  120.55  3.000
 7FU  H7   C12  C7   119.93  3.000
 7FU  C13  C12  C7   119.52  3.000
 7FU  H9   N15  C8   119.82  3.000
 7FU  H9   N15  N1   118.67  3.000
 7FU  C8   N15  N1   120.91  3.000
 7FU  H8   N14  C3   119.70  3.000
 7FU  H8   N14  N2   119.83  3.000
 7FU  C3   N14  N2   120.45  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
 7FU  CONST_01  N4   C3   S5   C6     0.00   0.0  0
 7FU  CONST_02  C3   N4   C7   C6     0.00   0.0  0
 7FU  CONST_03  C13  C12  C7   C6     0.00   0.0  0
 7FU  CONST_04  C13  C9   C10  C6     0.00   0.0  0
 7FU  CONST_05  S5   C3   N4   C7     0.00   0.0  0
 7FU  CONST_06  C3   S5   C6   C7     0.00   0.0  0
 7FU  CONST_07  C9   C10  C6   C7     0.00   0.0  0
 7FU  CONST_08  C9   C13  C12  C7     0.00   0.0  0
 7FU  CONST_09  C3   S5   C6   C10  180.00   0.0  0
 7FU  CONST_10  N4   C7   C6   C10  180.00   0.0  0
 7FU  CONST_11  C12  C7   C6   C10    0.00   0.0  0
 7FU  CONST_12  C12  C13  C9   C10    0.00   0.0  0
 7FU  CONST_13  N4   C7   C12  C13  180.00   0.0  0
 7FU  CONST_14  C12  C7   N4   C3   180.00   0.0  0
 7FU  CONST_15  S5   C6   C7   N4     0.00   0.0  0
 7FU  CONST_16  C12  C7   C6   S5   180.00   0.0  0
 7FU  CONST_17  C9   C10  C6   S5   180.00   0.0  0
 7FU  CONST_18  N14  C3   S5   C6   180.00   0.0  0
 7FU  CONST_19  C8   C9   C10  C6   180.00   0.0  0
 7FU  CONST_20  N14  C3   N4   C7   180.00   0.0  0
 7FU  CONST_21  C12  C13  C9   C8   180.00   0.0  0
 7FU  CONST_22  H7   C12  C7   C6   180.00   0.0  0
 7FU  CONST_23  H3   C10  C6   C7   180.00   0.0  0
 7FU  CONST_24  H4   C13  C12  C7   180.00   0.0  0
 7FU  CONST_25  N4   C3   N14  N2     0.00   0.0  0
 7FU  CONST_26  S5   C3   N14  N2   180.00   0.0  0
 7FU  CONST_27  H8   N14  C3   N4   180.00   0.0  0
 7FU  CONST_28  C9   C8   N15  N1   180.00   0.0  0
 7FU  CONST_29  H9   N15  C8   C9     0.00   0.0  0
 7FU  CONST_32  O11  C8   N15  N1     0.00   0.0  0
 7FU  Var_01    O11  C8   C9   C10   24.71  30.0  2
 7FU  Var_02    H1   N1   N15  C8   129.47  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
 7FU  plan-1  C6   0.020
 7FU  plan-1  C7   0.020
 7FU  plan-1  C8   0.020
 7FU  plan-1  C10  0.020
 7FU  plan-1  C13  0.020
 7FU  plan-1  C3   0.020
 7FU  plan-1  N4   0.020
 7FU  plan-1  S5   0.020
 7FU  plan-1  C9   0.020
 7FU  plan-1  C12  0.020
 7FU  plan-1  H3   0.020
 7FU  plan-1  H4   0.020
 7FU  plan-1  H7   0.020
 7FU  plan-1  N14  0.020
 7FU  plan-2  N1   0.020
 7FU  plan-2  C8   0.020
 7FU  plan-2  C9   0.020
 7FU  plan-2  O11  0.020
 7FU  plan-2  N15  0.020
 7FU  plan-2  H9   0.020
 7FU  plan-3  N2   0.020
 7FU  plan-3  C3   0.020
 7FU  plan-3  H8   0.020
 7FU  plan-3  N14  0.020

