# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:39:58 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 5,7-bis(bromanyl)-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc(Br)c2[nH]nnc2c1
#
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
 NL2  NL2  5,7-bis(bromanyl)-1~{H}-benzotriazole  ligand  14  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NL2
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
 NL2  C1   C   CR16  0  -0.230  69.0226  18.8315  24.4871
 NL2  C2   C   CR6   0  -0.128  69.3024  19.2527  23.1691
 NL2  C3   C   CR16  0  -0.265  68.6434  18.7576  22.0697
 NL2  C4   C   CR6   0  -0.157  68.0532  17.8850  24.7203
 NL2  C6   C   CR56  0   0.465  67.3732  17.3690  23.6179
 NL2  BR1  BR  BR    0   0.019  67.6420  17.2950  26.4481
 NL2  N5   N   NR15  0  -0.533  66.3937  16.4602  23.4386
 NL2  N9   N   N     0  -0.032  66.1033  16.3363  22.1524
 NL2  N8   N   N     0  -0.316  66.8412  17.1182  21.4656
 NL2  C7   C   CR56  0   0.142  67.6615  17.7959  22.3211
 NL2  BR2  BR  BR    0  -0.018  70.6462  20.5538  22.9314
 NL2  H1   H   HCR6  0   0.309  69.5739  19.2546  25.3158
 NL2  H2   H   HCR6  0   0.303  68.8601  19.0838  21.0621
 NL2  H3   H   HNR5  0   0.442  65.8950  15.9048  24.1191

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
 NL2  N8   N9   aromatic  1.276  0.020  1.276
 NL2  N8   C7   aromatic  1.365  0.020  1.365
 NL2  C3   C7   aromatic  1.397  0.020  1.397
 NL2  C3   C2   aromatic  1.374  0.020  1.374
 NL2  N9   N5   aromatic  1.324  0.020  1.324
 NL2  C7   C6   aromatic  1.395  0.020  1.395
 NL2  BR2  C2   single    1.886  0.020  1.886
 NL2  C2   C1   aromatic  1.412  0.020  1.412
 NL2  N5   C6   aromatic  1.348  0.020  1.348
 NL2  C6   C4   aromatic  1.394  0.020  1.394
 NL2  C1   C4   aromatic  1.375  0.020  1.375
 NL2  C4   BR1  single    1.871  0.020  1.871
 NL2  C1   H1   single    0.930  0.020  1.080
 NL2  C3   H2   single    0.930  0.020  1.080
 NL2  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
 NL2  H1   C1  C4  119.92  3.000
 NL2  H1   C1  C2  119.84  3.000
 NL2  C4   C1  C2  120.24  3.000
 NL2  BR2  C2  C3  119.31  3.000
 NL2  BR2  C2  C1  117.70  3.000
 NL2  C3   C2  C1  122.99  3.000
 NL2  H2   C3  C7  121.08  3.000
 NL2  H2   C3  C2  122.75  3.000
 NL2  C7   C3  C2  116.17  3.000
 NL2  BR1  C4  C6  120.41  3.000
 NL2  BR1  C4  C1  121.91  3.000
 NL2  C6   C4  C1  117.68  3.000
 NL2  C7   C6  N5  103.46  3.000
 NL2  N5   C6  C4  135.15  3.000
 NL2  C7   C6  C4  121.39  3.000
 NL2  H3   N5  N9  119.63  3.000
 NL2  H3   N5  C6  129.78  3.000
 NL2  N9   N5  C6  110.58  3.000
 NL2  N8   N9  N5  109.79  3.000
 NL2  C7   N8  N9  108.32  3.000
 NL2  N8   C7  C6  107.84  3.000
 NL2  C6   C7  C3  121.53  3.000
 NL2  N8   C7  C3  130.63  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
 NL2  CONST_01  C7   C3  C2  C1     0.00  0.0  0
 NL2  CONST_02  C7   C6  C4  C1     0.00  0.0  0
 NL2  CONST_03  N5   C6  C4  C1   180.00  0.0  0
 NL2  CONST_04  N8   C7  C3  C2   180.00  0.0  0
 NL2  CONST_05  C6   C7  C3  C2     0.00  0.0  0
 NL2  CONST_06  C6   C4  C1  C2     0.00  0.0  0
 NL2  CONST_07  N9   N8  C7  C3   180.00  0.0  0
 NL2  CONST_08  N5   C6  C7  C3   180.00  0.0  0
 NL2  CONST_09  C4   C6  C7  C3     0.00  0.0  0
 NL2  CONST_10  C4   C1  C2  C3     0.00  0.0  0
 NL2  CONST_11  N8   C7  C6  C4   180.00  0.0  0
 NL2  CONST_12  N9   N5  C6  C4   180.00  0.0  0
 NL2  CONST_13  N9   N8  C7  C6     0.00  0.0  0
 NL2  CONST_14  N8   N9  N5  C6     0.00  0.0  0
 NL2  CONST_15  C7   N8  N9  N5     0.00  0.0  0
 NL2  CONST_16  N8   C7  C6  N5     0.00  0.0  0
 NL2  CONST_17  C7   C6  N5  N9     0.00  0.0  0
 NL2  CONST_18  BR1  C4  C1  C2   180.00  0.0  0
 NL2  CONST_19  BR2  C2  C1  C4   180.00  0.0  0
 NL2  CONST_20  C7   C6  C4  BR1  180.00  0.0  0
 NL2  CONST_21  N5   C6  C4  BR1    0.00  0.0  0
 NL2  CONST_22  BR2  C2  C3  C7   180.00  0.0  0
 NL2  CONST_23  H2   C3  C2  C1   180.00  0.0  0
 NL2  CONST_24  H1   C1  C2  C3   180.00  0.0  0
 NL2  CONST_25  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
 NL2  plan-1  C1   0.020
 NL2  plan-1  C2   0.020
 NL2  plan-1  C3   0.020
 NL2  plan-1  C4   0.020
 NL2  plan-1  C6   0.020
 NL2  plan-1  BR1  0.020
 NL2  plan-1  N5   0.020
 NL2  plan-1  N9   0.020
 NL2  plan-1  N8   0.020
 NL2  plan-1  C7   0.020
 NL2  plan-1  BR2  0.020
 NL2  plan-1  H1   0.020
 NL2  plan-1  H2   0.020
 NL2  plan-1  H3   0.020

