# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:25:40 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 4,5-bis(bromanyl)thiophene-2-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1sc(Br)c(Br)c1
#
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
 8MT  8MT  4,5-bis(bromanyl)thiophene-2-carbohydrazide  ligand  15  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8MT
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
 8MT  C2   C   CR15  0  -0.152   0.9370  -1.2226   0.0868
 8MT  C1   C   CR5   0  -0.326   1.8961  -0.2620  -0.0371
 8MT  N1   N   NH1   0  -0.545   4.1641   0.5136  -0.1131
 8MT  C4   C   CR5   0  -0.355  -0.3873   0.6686  -0.0784
 8MT  C3   C   CR5   0   0.030  -0.3733  -0.6883   0.0646
 8MT  BR1  BR  BR    0   0.072  -1.8597   1.7794  -0.1627
 8MT  BR   BR  BR    0   0.021  -1.9057  -1.7327   0.2143
 8MT  S    S   S2    0   0.321   1.1963   1.3081  -0.1862
 8MT  C    C   C     0   0.560   3.3533  -0.5570  -0.0466
 8MT  O    O   O     0  -0.457   3.7319  -1.7128   0.0053
 8MT  N    N   NH2   0  -0.631   5.5364   0.3542  -0.1330
 8MT  H1   H   HCR5  0   0.300   1.1557  -2.2751   0.1911
 8MT  H2   H   HNH1  0   0.410   3.7907   1.4527  -0.1385
 8MT  H3   H   HNH2  0   0.377   5.9054   0.7703  -0.9782
 8MT  H4   H   HNH2  0   0.377   5.9373   0.8461   0.6550

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
 8MT  BR1  C4  single    1.846  0.020  1.846
 8MT  S    C4  aromatic  1.711  0.020  1.711
 8MT  S    C1  aromatic  1.725  0.020  1.725
 8MT  N    N1  single    1.382  0.020  1.382
 8MT  N1   C   single    1.345  0.020  1.345
 8MT  C4   C3  aromatic  1.364  0.020  1.364
 8MT  C    C1  single    1.487  0.020  1.487
 8MT  C    O   double    1.217  0.020  1.217
 8MT  C1   C2  aromatic  1.363  0.020  1.363
 8MT  C3   C2  aromatic  1.415  0.020  1.415
 8MT  C3   BR  single    1.860  0.020  1.860
 8MT  C2   H1  single    0.930  0.020  1.080
 8MT  N1   H2  single    0.860  0.020  1.020
 8MT  N    H3  single    0.890  0.020  1.040
 8MT  N    H4  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
 8MT  H1   C2  C3   123.84  3.000
 8MT  H1   C2  C1   123.58  3.000
 8MT  C3   C2  C1   112.58  3.000
 8MT  C    C1  S    125.28  3.000
 8MT  C    C1  C2   123.39  3.000
 8MT  S    C1  C2   111.33  3.000
 8MT  H2   N1  N    118.27  3.000
 8MT  H2   N1  C    121.21  3.000
 8MT  N    N1  C    120.52  3.000
 8MT  S    C4  BR1  120.68  3.000
 8MT  S    C4  C3   111.64  3.000
 8MT  BR1  C4  C3   127.68  3.000
 8MT  BR   C3  C4   123.93  3.000
 8MT  BR   C3  C2   123.33  3.000
 8MT  C4   C3  C2   112.74  3.000
 8MT  C4   S   C1    91.71  3.000
 8MT  O    C   N1   124.79  3.000
 8MT  O    C   C1   119.53  3.000
 8MT  N1   C   C1   115.68  3.000
 8MT  H4   N   H3   107.82  3.000
 8MT  H4   N   N1   109.04  3.000
 8MT  H3   N   N1   109.08  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
 8MT  CONST_01  C4   S   C1  C2     0.00   0.0  0
 8MT  CONST_02  S    C4  C3  C2     0.00   0.0  0
 8MT  CONST_03  C3   C4  S   C1     0.00   0.0  0
 8MT  CONST_04  C4   C3  C2  C1     0.00   0.0  0
 8MT  CONST_05  S    C1  C2  C3     0.00   0.0  0
 8MT  CONST_06  BR1  C4  C3  C2   180.00   0.0  0
 8MT  CONST_07  BR1  C4  S   C1   180.00   0.0  0
 8MT  CONST_08  BR   C3  C2  C1   180.00   0.0  0
 8MT  CONST_09  C    C1  S   C4   180.00   0.0  0
 8MT  CONST_10  C    C1  C2  C3   180.00   0.0  0
 8MT  CONST_11  S    C4  C3  BR   180.00   0.0  0
 8MT  CONST_12  H1   C2  C3  C4   180.00   0.0  0
 8MT  CONST_13  N    N1  C   C1   180.00   0.0  0
 8MT  CONST_14  H2   N1  C   C1     0.00   0.0  0
 8MT  CONST_15  N    N1  C   O      0.00   0.0  0
 8MT  Var_01    N1   C   C1  C2  -176.96  30.0  2
 8MT  Var_02    H3   N   N1  C    121.28  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
 8MT  plan-1  C2   0.020
 8MT  plan-1  C1   0.020
 8MT  plan-1  C4   0.020
 8MT  plan-1  C3   0.020
 8MT  plan-1  BR1  0.020
 8MT  plan-1  BR   0.020
 8MT  plan-1  S    0.020
 8MT  plan-1  C    0.020
 8MT  plan-1  H1   0.020
 8MT  plan-2  C1   0.020
 8MT  plan-2  N1   0.020
 8MT  plan-2  C    0.020
 8MT  plan-2  O    0.020
 8MT  plan-2  N    0.020
 8MT  plan-2  H2   0.020

