# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:20:08 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 6-bromo-7H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ncnc2nc[nH]c12
#
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
 BP1  BP1  '6-bromo-7H-purine        '  ligand  13  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BP1
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
 BP1  N9   N   N     0  -0.447  -0.7491   0.0013   3.0355
 BP1  C4   C   CR56  0   0.321   0.2184   0.0046   2.0789
 BP1  N3   N   N     0  -0.404   1.5333   0.0202   2.2639
 BP1  C2   C   CR16  0   0.032   2.2424   0.0192   1.1537
 BP1  N1   N   N     0  -0.391   1.7776   0.0042  -0.1021
 BP1  C6   C   CR6   0   0.066   0.4821  -0.0110  -0.2841
 BP1  BR   BR  BR    0   0.008  -0.1891  -0.0318  -2.0383
 BP1  C5   C   CR56  0   0.307  -0.3690  -0.0119   0.8004
 BP1  N7   N   NR15  0  -0.649  -1.7105  -0.0250   1.0237
 BP1  C8   C   CR15  0   0.135  -1.8719  -0.0163   2.3649
 BP1  H2   H   HCR6  0   0.275   3.3204   0.0317   1.2556
 BP1  HN7  H   HNR5  0   0.439  -2.4521  -0.0393   0.3394
 BP1  H8   H   HCR5  0   0.308  -2.8572  -0.0236   2.8055

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
 BP1  N9  C4   aromatic  1.361  0.020  1.361
 BP1  N9  C8   aromatic  1.308  0.020  1.308
 BP1  C4  N3   aromatic  1.328  0.020  1.328
 BP1  C4  C5   aromatic  1.407  0.020  1.407
 BP1  N3  C2   aromatic  1.317  0.020  1.317
 BP1  C2  N1   aromatic  1.339  0.020  1.339
 BP1  C2  H2   single    0.930  0.020  1.080
 BP1  N1  C6   aromatic  1.308  0.020  1.308
 BP1  C6  BR   single    1.878  0.020  1.878
 BP1  C6  C5   aromatic  1.379  0.020  1.379
 BP1  C5  N7   aromatic  1.360  0.020  1.360
 BP1  N7  C8   aromatic  1.351  0.020  1.351
 BP1  N7  HN7  single    0.860  0.020  1.020
 BP1  C8  H8   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
 BP1  C8   N9  C4  104.48  3.000
 BP1  C5   C4  N3  122.69  3.000
 BP1  C5   C4  N9  109.99  3.000
 BP1  N3   C4  N9  127.32  3.000
 BP1  C2   N3  C4  114.56  3.000
 BP1  H2   C2  N1  115.71  3.000
 BP1  H2   C2  N3  117.17  3.000
 BP1  N1   C2  N3  127.12  3.000
 BP1  C6   N1  C2  118.31  3.000
 BP1  C5   C6  BR  120.94  3.000
 BP1  C5   C6  N1  120.12  3.000
 BP1  BR   C6  N1  118.94  3.000
 BP1  N7   C5  C6  137.57  3.000
 BP1  N7   C5  C4  105.24  3.000
 BP1  C6   C5  C4  117.19  3.000
 BP1  HN7  N7  C8  125.84  3.000
 BP1  HN7  N7  C5  127.85  3.000
 BP1  C8   N7  C5  106.31  3.000
 BP1  H8   C8  N7  120.95  3.000
 BP1  H8   C8  N9  125.07  3.000
 BP1  N7   C8  N9  113.99  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
 BP1  CONST_01  C2   N3  C4  N9  180.00  0.0  0
 BP1  CONST_02  C6   C5  C4  N9  180.00  0.0  0
 BP1  CONST_03  N7   C5  C4  N9    0.00  0.0  0
 BP1  CONST_04  C5   N7  C8  N9    0.00  0.0  0
 BP1  CONST_05  N7   C8  N9  C4    0.00  0.0  0
 BP1  CONST_06  N1   C2  N3  C4    0.00  0.0  0
 BP1  CONST_07  N1   C6  C5  C4    0.00  0.0  0
 BP1  CONST_08  C8   N7  C5  C4    0.00  0.0  0
 BP1  CONST_09  C8   N9  C4  N3  180.00  0.0  0
 BP1  CONST_10  C6   C5  C4  N3    0.00  0.0  0
 BP1  CONST_11  N7   C5  C4  N3  180.00  0.0  0
 BP1  CONST_12  C6   N1  C2  N3    0.00  0.0  0
 BP1  CONST_13  C5   C4  N3  C2    0.00  0.0  0
 BP1  CONST_14  C5   C6  N1  C2    0.00  0.0  0
 BP1  CONST_15  N7   C5  C6  N1  180.00  0.0  0
 BP1  CONST_16  C8   N7  C5  C6  180.00  0.0  0
 BP1  CONST_17  C8   N9  C4  C5    0.00  0.0  0
 BP1  CONST_18  BR   C6  C5  C4  180.00  0.0  0
 BP1  CONST_19  BR   C6  N1  C2  180.00  0.0  0
 BP1  CONST_20  N7   C5  C6  BR    0.00  0.0  0
 BP1  CONST_21  HN7  N7  C8  N9  180.00  0.0  0
 BP1  CONST_22  H8   C8  N9  C4  180.00  0.0  0
 BP1  CONST_23  H2   C2  N3  C4  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
 BP1  plan-1  N9   0.020
 BP1  plan-1  C4   0.020
 BP1  plan-1  N3   0.020
 BP1  plan-1  C2   0.020
 BP1  plan-1  N1   0.020
 BP1  plan-1  C6   0.020
 BP1  plan-1  BR   0.020
 BP1  plan-1  C5   0.020
 BP1  plan-1  N7   0.020
 BP1  plan-1  C8   0.020
 BP1  plan-1  H2   0.020
 BP1  plan-1  HN7  0.020
 BP1  plan-1  H8   0.020

