# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:08:27 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-bromanyl-1,8-naphthyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccnc2ncccc12
#
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
 HH8  HH8  4-bromanyl-1,8-naphthyridine  ligand  16  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HH8
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
 HH8  C4   C   CR66  0   0.335   1.8836  -0.5699  -0.0180
 HH8  C5   C   CR16  0  -0.057   3.1569   1.3250   0.0010
 HH8  C6   C   CR16  0  -0.316   2.0253   2.1632   0.0205
 HH8  C7   C   CR16  0  -0.187   0.7855   1.5922   0.0201
 HH8  C8   C   CR66  0   0.023   0.6785   0.1853   0.0002
 HH8  N1   N   N     0  -0.402   1.8976  -1.9188  -0.0374
 HH8  N2   N   N     0  -0.402   3.0957   0.0209  -0.0172
 HH8  C3   C   CR16  0  -0.058   0.7557  -2.5462  -0.0404
 HH8  C1   C   CR6   0  -0.063  -0.5325  -0.5485  -0.0036
 HH8  C2   C   CR16  0  -0.315  -0.5027  -1.9123  -0.0242
 HH8  H1   H   HCR6  0   0.279   4.1477   1.7665   0.0008
 HH8  H2   H   HCR6  0   0.285   2.1489   3.2365   0.0351
 HH8  H3   H   HCR6  0   0.284  -0.0967   2.2175   0.0342
 HH8  H4   H   HCR6  0   0.286   0.7886  -3.6301  -0.0564
 HH8  H5   H   HCR6  0   0.300  -1.4010  -2.5130  -0.0286
 HH8  BR1  BR  BR    0   0.009  -2.1909   0.3341   0.0192

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
 HH8  BR1  C1  single    1.879  0.020  1.879
 HH8  C1   C2  aromatic  1.364  0.020  1.364
 HH8  C1   C8  aromatic  1.416  0.020  1.416
 HH8  C2   C3  aromatic  1.409  0.020  1.409
 HH8  C7   C8  aromatic  1.411  0.020  1.411
 HH8  C7   C6  aromatic  1.365  0.020  1.365
 HH8  C8   C4  aromatic  1.422  0.020  1.422
 HH8  C3   N1  aromatic  1.303  0.020  1.303
 HH8  C6   C5  aromatic  1.408  0.020  1.408
 HH8  C4   N1  aromatic  1.349  0.020  1.349
 HH8  C4   N2  aromatic  1.348  0.020  1.348
 HH8  C5   N2  aromatic  1.306  0.020  1.306
 HH8  C5   H1  single    0.930  0.020  1.080
 HH8  C6   H2  single    0.930  0.020  1.080
 HH8  C7   H3  single    0.930  0.020  1.080
 HH8  C3   H4  single    0.930  0.020  1.080
 HH8  C2   H5  single    0.930  0.020  1.080

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
 HH8  N2   C4  N1   115.39  3.000
 HH8  N2   C4  C8   121.94  3.000
 HH8  N1   C4  C8   122.67  3.000
 HH8  H1   C5  N2   116.70  3.000
 HH8  H1   C5  C6   119.45  3.000
 HH8  N2   C5  C6   123.85  3.000
 HH8  H2   C6  C7   121.29  3.000
 HH8  H2   C6  C5   119.97  3.000
 HH8  C7   C6  C5   118.74  3.000
 HH8  H3   C7  C8   120.99  3.000
 HH8  H3   C7  C6   119.94  3.000
 HH8  C8   C7  C6   119.07  3.000
 HH8  C1   C8  C7   125.56  3.000
 HH8  C7   C8  C4   117.73  3.000
 HH8  C1   C8  C4   116.71  3.000
 HH8  C3   N1  C4   118.19  3.000
 HH8  C5   N2  C4   118.67  3.000
 HH8  H4   C3  C2   118.48  3.000
 HH8  H4   C3  N1   117.05  3.000
 HH8  C2   C3  N1   124.47  3.000
 HH8  C2   C1  BR1  119.28  3.000
 HH8  C2   C1  C8   119.96  3.000
 HH8  BR1  C1  C8   120.76  3.000
 HH8  H5   C2  C1   122.52  3.000
 HH8  H5   C2  C3   119.49  3.000
 HH8  C1   C2  C3   117.99  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
 HH8  CONST_01  C2   C1  C8  C4    0.00  0.0  0
 HH8  CONST_02  C6   C7  C8  C4    0.00  0.0  0
 HH8  CONST_03  C2   C3  N1  C4    0.00  0.0  0
 HH8  CONST_04  C6   C5  N2  C4    0.00  0.0  0
 HH8  CONST_05  C8   C7  C6  C5    0.00  0.0  0
 HH8  CONST_06  C8   C4  N2  C5    0.00  0.0  0
 HH8  CONST_07  N1   C4  N2  C5  180.00  0.0  0
 HH8  CONST_08  C1   C8  C7  C6  180.00  0.0  0
 HH8  CONST_09  C2   C1  C8  C7  180.00  0.0  0
 HH8  CONST_10  N1   C4  C8  C7  180.00  0.0  0
 HH8  CONST_11  N2   C4  C8  C7    0.00  0.0  0
 HH8  CONST_12  N2   C5  C6  C7    0.00  0.0  0
 HH8  CONST_13  C3   C2  C1  C8    0.00  0.0  0
 HH8  CONST_14  C3   N1  C4  C8    0.00  0.0  0
 HH8  CONST_15  C1   C2  C3  N1    0.00  0.0  0
 HH8  CONST_16  C1   C8  C4  N1    0.00  0.0  0
 HH8  CONST_17  C1   C8  C4  N2  180.00  0.0  0
 HH8  CONST_18  C3   N1  C4  N2  180.00  0.0  0
 HH8  CONST_19  BR1  C1  C8  C4  180.00  0.0  0
 HH8  CONST_20  BR1  C1  C8  C7    0.00  0.0  0
 HH8  CONST_21  BR1  C1  C2  C3  180.00  0.0  0
 HH8  CONST_22  H3   C7  C8  C4  180.00  0.0  0
 HH8  CONST_23  H4   C3  N1  C4  180.00  0.0  0
 HH8  CONST_24  H1   C5  N2  C4  180.00  0.0  0
 HH8  CONST_25  H5   C2  C1  C8  180.00  0.0  0
 HH8  CONST_26  H2   C6  C7  C8  180.00  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
 HH8  plan-1  C4   0.020
 HH8  plan-1  C5   0.020
 HH8  plan-1  C6   0.020
 HH8  plan-1  C7   0.020
 HH8  plan-1  C8   0.020
 HH8  plan-1  N1   0.020
 HH8  plan-1  N2   0.020
 HH8  plan-1  C3   0.020
 HH8  plan-1  C1   0.020
 HH8  plan-1  C2   0.020
 HH8  plan-1  H1   0.020
 HH8  plan-1  H2   0.020
 HH8  plan-1  H3   0.020
 HH8  plan-1  H4   0.020
 HH8  plan-1  H5   0.020
 HH8  plan-1  BR1  0.020

