# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:27:32 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cnc(N)c2cc(Br)sc12
#
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
 1X7  1X7  4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide  ligand  20  14  .  2022-07-22  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_1X7
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
 1X7  C1   C   CR15  0  -0.162   0.9142   1.2356  -0.0143
 1X7  C2   C   CR56  0   0.047  -0.5165   1.2299  -0.0127
 1X7  C3   C   CR56  0  -0.119  -1.0585  -0.0529   0.0087
 1X7  N6   N   N     0  -0.464  -2.7350   2.1343  -0.0276
 1X7  C7   C   CR6   0   0.446  -1.4183   2.3272  -0.0286
 1X7  C13  C   CR5   0  -0.362   1.3982  -0.0243   0.0092
 1X7  C4   C   CR6   0  -0.182  -2.4485  -0.2586   0.0064
 1X7  C5   C   CR16  0  -0.086  -3.2133   0.8950  -0.0119
 1X7  N8   N   NH2   0  -0.823  -0.9750   3.5919  -0.0666
 1X7  O10  O   O     0  -0.492  -2.1539  -2.5722   0.0697
 1X7  N11  N   NH2   0  -0.829  -4.2825  -1.8391   0.0182
 1X7  S12  S   S2    0   0.311   0.1747  -1.2597   0.0336
 1X7  BR1  BR  BR    0   0.021   3.1868  -0.5298   0.0198
 1X7  H1   H   HCR5  0   0.289   1.5353   2.1195  -0.0344
 1X7  H2   H   HCR6  0   0.258  -4.2967   0.8370  -0.0112
 1X7  H3   H   HNH2  0   0.403  -1.6365   4.3424   0.0395
 1X7  H4   H   HNH2  0   0.411  -0.0073   3.8159   0.0827
 1X7  H5   H   HNH2  0   0.414  -4.9543  -1.0960  -0.0506
 1X7  H6   H   HNH2  0   0.408  -4.6441  -2.7787   0.0280
 1X7  C9   C   C     0   0.511  -2.9582  -1.6421   0.0327

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
 1X7  N11  C9   single    1.339  0.020  1.339
 1X7  C5   N6   aromatic  1.328  0.020  1.328
 1X7  C5   C4   aromatic  1.384  0.020  1.384
 1X7  N6   C7   aromatic  1.331  0.020  1.331
 1X7  C9   C4   single    1.475  0.020  1.475
 1X7  C9   O10  double    1.230  0.020  1.230
 1X7  C4   C3   aromatic  1.405  0.020  1.405
 1X7  C7   N8   single    1.341  0.020  1.341
 1X7  C7   C2   aromatic  1.420  0.020  1.420
 1X7  C3   C2   aromatic  1.393  0.020  1.393
 1X7  C3   S12  aromatic  1.726  0.020  1.726
 1X7  C2   C1   aromatic  1.431  0.020  1.431
 1X7  C1   C13  aromatic  1.350  0.020  1.350
 1X7  S12  C13  aromatic  1.739  0.020  1.739
 1X7  C13  BR1  single    1.859  0.020  1.859
 1X7  C1   H1   single    0.930  0.020  1.080
 1X7  C5   H2   single    0.930  0.020  1.080
 1X7  N8   H3   single    0.860  0.020  1.020
 1X7  N8   H4   single    0.860  0.020  1.020
 1X7  N11  H5   single    0.860  0.020  1.020
 1X7  N11  H6   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
 1X7  H1   C1   C13  123.90  3.000
 1X7  H1   C1   C2   125.32  3.000
 1X7  C13  C1   C2   110.78  3.000
 1X7  C7   C2   C3   117.69  3.000
 1X7  C3   C2   C1   113.13  3.000
 1X7  C7   C2   C1   129.18  3.000
 1X7  S12  C3   C4   127.21  3.000
 1X7  S12  C3   C2   111.48  3.000
 1X7  C4   C3   C2   121.31  3.000
 1X7  C5   N6   C7   119.44  3.000
 1X7  N8   C7   N6   117.64  3.000
 1X7  N8   C7   C2   121.27  3.000
 1X7  N6   C7   C2   121.08  3.000
 1X7  BR1  C13  S12  118.93  3.000
 1X7  BR1  C13  C1   126.80  3.000
 1X7  S12  C13  C1   114.27  3.000
 1X7  C5   C4   C9   126.24  3.000
 1X7  C9   C4   C3   118.63  3.000
 1X7  C5   C4   C3   115.13  3.000
 1X7  H2   C5   C4   120.47  3.000
 1X7  H2   C5   N6   114.17  3.000
 1X7  C4   C5   N6   125.36  3.000
 1X7  H4   N8   H3   116.84  3.000
 1X7  H4   N8   C7   121.65  3.000
 1X7  H3   N8   C7   118.90  3.000
 1X7  H6   N11  H5   116.81  3.000
 1X7  H6   N11  C9   119.50  3.000
 1X7  H5   N11  C9   123.61  3.000
 1X7  C13  S12  C3    90.33  3.000
 1X7  N11  C9   O10  122.39  3.000
 1X7  O10  C9   C4   118.94  3.000
 1X7  N11  C9   C4   118.66  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
 1X7  CONST_01  N6   C7   C2   C1    180.00   0.0  0
 1X7  CONST_02  C4   C3   C2   C1    180.00   0.0  0
 1X7  CONST_03  S12  C3   C2   C1      0.00   0.0  0
 1X7  CONST_04  C3   S12  C13  C1      0.00   0.0  0
 1X7  CONST_05  C5   N6   C7   C2      0.00   0.0  0
 1X7  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 1X7  CONST_07  C13  S12  C3   C2      0.00   0.0  0
 1X7  CONST_08  S12  C13  C1   C2      0.00   0.0  0
 1X7  CONST_09  N6   C5   C4   C3      0.00   0.0  0
 1X7  CONST_10  N6   C7   C2   C3      0.00   0.0  0
 1X7  CONST_11  C13  C1   C2   C3      0.00   0.0  0
 1X7  CONST_12  C4   C5   N6   C7      0.00   0.0  0
 1X7  CONST_13  C4   C3   C2   C7      0.00   0.0  0
 1X7  CONST_14  S12  C3   C2   C7    180.00   0.0  0
 1X7  CONST_15  C13  C1   C2   C7    180.00   0.0  0
 1X7  CONST_16  C4   C3   S12  C13   180.00   0.0  0
 1X7  CONST_17  S12  C3   C4   C5    180.00   0.0  0
 1X7  CONST_18  N8   C7   C2   C1      0.00   0.0  0
 1X7  CONST_19  C9   C4   C3   C2    180.00   0.0  0
 1X7  CONST_20  BR1  C13  C1   C2    180.00   0.0  0
 1X7  CONST_21  N8   C7   C2   C3    180.00   0.0  0
 1X7  CONST_22  BR1  C13  S12  C3    180.00   0.0  0
 1X7  CONST_23  C9   C4   C5   N6    180.00   0.0  0
 1X7  CONST_24  S12  C3   C4   C9      0.00   0.0  0
 1X7  CONST_25  N8   C7   N6   C5    180.00   0.0  0
 1X7  CONST_26  H2   C5   C4   C3    180.00   0.0  0
 1X7  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 1X7  CONST_28  H3   N8   C7   C2    180.00   0.0  0
 1X7  CONST_29  H4   N8   C7   C2      0.00   0.0  0
 1X7  CONST_30  H5   N11  C9   C4      0.00   0.0  0
 1X7  CONST_31  H6   N11  C9   C4    180.00   0.0  0
 1X7  Var_01    N11  C9   C4   C3   -179.40  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
 1X7  plan-1  C1   0.020
 1X7  plan-1  C2   0.020
 1X7  plan-1  C3   0.020
 1X7  plan-1  N6   0.020
 1X7  plan-1  C7   0.020
 1X7  plan-1  C13  0.020
 1X7  plan-1  C4   0.020
 1X7  plan-1  C5   0.020
 1X7  plan-1  N8   0.020
 1X7  plan-1  S12  0.020
 1X7  plan-1  BR1  0.020
 1X7  plan-1  H1   0.020
 1X7  plan-1  H2   0.020
 1X7  plan-1  C9   0.020
 1X7  plan-2  C4   0.020
 1X7  plan-2  O10  0.020
 1X7  plan-2  N11  0.020
 1X7  plan-2  H5   0.020
 1X7  plan-2  H6   0.020
 1X7  plan-2  C9   0.020
 1X7  plan-3  C7   0.020
 1X7  plan-3  N8   0.020
 1X7  plan-3  H3   0.020
 1X7  plan-3  H4   0.020

