# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:48:36 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 5,6-bis(bromanyl)-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc2[nH]nnc2cc1Br
#
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
 7M0  7M0  5,6-bis(bromanyl)-1~{H}-benzotriazole  ligand  14  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_7M0
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
 7M0  C1   C   CR6   0  -0.102   0.0043   0.7138   0.0101
 7M0  C2   C   CR6   0  -0.104   0.0160  -0.7056  -0.0107
 7M0  C3   C   CR16  0  -0.256   1.1978  -1.4100  -0.0337
 7M0  C4   C   CR16  0  -0.251   1.1694   1.4485   0.0074
 7M0  N5   N   NR15  0  -0.531   3.6649   1.0522  -0.0264
 7M0  C6   C   CR56  0   0.384   2.3566   0.7202  -0.0165
 7M0  C7   C   CR56  0   0.147   2.3825  -0.6731  -0.0363
 7M0  N8   N   N     0  -0.321   3.6869  -1.0759  -0.0569
 7M0  N9   N   N     0  -0.036   4.4235  -0.0331  -0.0506
 7M0  BR1  BR  BR    0   0.010  -1.6209   1.6534   0.0437
 7M0  BR2  BR  BR    0   0.002  -1.5939  -1.6755  -0.0078
 7M0  H1   H   HCR6  0   0.303   1.2173  -2.4911  -0.0493
 7M0  H2   H   HCR6  0   0.311   1.1645   2.5292   0.0227
 7M0  H3   H   HNR5  0   0.441   4.0944   1.9662  -0.0208

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
 7M0  BR1  C1   single    1.878  0.020  1.878
 7M0  C4   C1   aromatic  1.377  0.020  1.377
 7M0  C4   C6   aromatic  1.393  0.020  1.393
 7M0  C1   C2   aromatic  1.420  0.020  1.420
 7M0  N5   C6   aromatic  1.350  0.020  1.350
 7M0  N5   N9   aromatic  1.324  0.020  1.324
 7M0  C6   C7   aromatic  1.394  0.020  1.394
 7M0  N9   N8   aromatic  1.277  0.020  1.277
 7M0  C2   BR2  single    1.880  0.020  1.880
 7M0  C2   C3   aromatic  1.376  0.020  1.376
 7M0  C7   N8   aromatic  1.365  0.020  1.365
 7M0  C7   C3   aromatic  1.395  0.020  1.395
 7M0  C3   H1   single    0.930  0.020  1.080
 7M0  C4   H2   single    0.930  0.020  1.080
 7M0  N5   H3   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
 7M0  BR1  C1  C4  117.73  3.000
 7M0  C4   C1  C2  121.76  3.000
 7M0  BR1  C1  C2  120.51  3.000
 7M0  BR2  C2  C3  118.13  3.000
 7M0  C3   C2  C1  121.28  3.000
 7M0  BR2  C2  C1  120.59  3.000
 7M0  H1   C3  C7  120.84  3.000
 7M0  H1   C3  C2  121.84  3.000
 7M0  C7   C3  C2  117.32  3.000
 7M0  H2   C4  C6  121.79  3.000
 7M0  H2   C4  C1  121.97  3.000
 7M0  C6   C4  C1  116.24  3.000
 7M0  H3   N5  N9  119.88  3.000
 7M0  H3   N5  C6  129.41  3.000
 7M0  N9   N5  C6  110.72  3.000
 7M0  C7   C6  N5  103.17  3.000
 7M0  C7   C6  C4  122.60  3.000
 7M0  N5   C6  C4  134.23  3.000
 7M0  N8   C7  C6  108.24  3.000
 7M0  N8   C7  C3  130.95  3.000
 7M0  C6   C7  C3  120.81  3.000
 7M0  N9   N8  C7  108.07  3.000
 7M0  N8   N9  N5  109.81  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
 7M0  CONST_01  N5   C6  C4  C1  180.00  0.0  0
 7M0  CONST_02  C7   C6  C4  C1    0.00  0.0  0
 7M0  CONST_03  C7   C3  C2  C1    0.00  0.0  0
 7M0  CONST_04  C6   C4  C1  C2    0.00  0.0  0
 7M0  CONST_05  C6   C7  C3  C2    0.00  0.0  0
 7M0  CONST_06  N8   C7  C3  C2  180.00  0.0  0
 7M0  CONST_07  C4   C1  C2  C3    0.00  0.0  0
 7M0  CONST_08  C4   C6  C7  C3    0.00  0.0  0
 7M0  CONST_09  N5   C6  C7  C3  180.00  0.0  0
 7M0  CONST_10  N9   N8  C7  C3  180.00  0.0  0
 7M0  CONST_11  N9   N5  C6  C4  180.00  0.0  0
 7M0  CONST_12  N8   C7  C6  C4  180.00  0.0  0
 7M0  CONST_13  N8   C7  C6  N5    0.00  0.0  0
 7M0  CONST_14  C7   N8  N9  N5    0.00  0.0  0
 7M0  CONST_15  N8   N9  N5  C6    0.00  0.0  0
 7M0  CONST_16  N9   N8  C7  C6    0.00  0.0  0
 7M0  CONST_17  N9   N5  C6  C7    0.00  0.0  0
 7M0  CONST_18  BR1  C1  C2  C3  180.00  0.0  0
 7M0  CONST_19  BR2  C2  C1  C4  180.00  0.0  0
 7M0  CONST_20  BR1  C1  C4  C6  180.00  0.0  0
 7M0  CONST_21  BR2  C2  C3  C7  180.00  0.0  0
 7M0  CONST_22  H1   C3  C2  C1  180.00  0.0  0
 7M0  CONST_23  H2   C4  C1  C2  180.00  0.0  0
 7M0  CONST_24  H3   N5  C6  C4    0.00  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
 7M0  plan-1  C1   0.020
 7M0  plan-1  C2   0.020
 7M0  plan-1  C3   0.020
 7M0  plan-1  C4   0.020
 7M0  plan-1  N5   0.020
 7M0  plan-1  C6   0.020
 7M0  plan-1  C7   0.020
 7M0  plan-1  N8   0.020
 7M0  plan-1  N9   0.020
 7M0  plan-1  BR1  0.020
 7M0  plan-1  BR2  0.020
 7M0  plan-1  H1   0.020
 7M0  plan-1  H2   0.020
 7M0  plan-1  H3   0.020

