# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:58:57 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: 1,7-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2nc[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
 HPA  HPA  1,7-dihydro-6H-purin-6-one  ligand  14  10  .  2022-03-18  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HPA
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
 HPA  N1   N  NR16  0  -0.660  26.0659  89.9529  73.2534
 HPA  C2   C  CR16  0   0.141  25.0073  89.1315  73.0299
 HPA  N3   N  N     0  -0.435  23.7691  89.4806  73.1003
 HPA  C4   C  CR56  0   0.288  23.5841  90.7869  73.4282
 HPA  C5   C  CR56  0   0.105  24.6156  91.6780  73.6686
 HPA  C6   C  CR6   0   0.519  25.9887  91.3006  73.5952
 HPA  O6   O  OC    0  -0.459  26.9781  91.9850  73.7875
 HPA  N7   N  NR15  0  -0.622  24.0075  92.8628  73.9599
 HPA  C8   C  CR15  0   0.115  22.6833  92.6426  73.8847
 HPA  N9   N  N     0  -0.450  22.3846  91.4039  73.5669
 HPA  HN1  H  HNR6  0   0.433  26.9930  89.5560  73.1658
 HPA  H2   H  HCR6  0   0.299  25.2694  88.1122  72.7760
 HPA  HN7  H  HNR5  0   0.432  24.4565  93.7384  74.1843
 HPA  H8   H  HCR5  0   0.295  21.9666  93.4276  74.0727

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
 HPA  N1  C2   aromatic  1.358  0.020  1.358
 HPA  N1  C6   aromatic  1.393  0.020  1.393
 HPA  N1  HN1  single    0.860  0.020  1.020
 HPA  C2  N3   aromatic  1.288  0.020  1.288
 HPA  C2  H2   single    0.930  0.020  1.080
 HPA  N3  C4   aromatic  1.359  0.020  1.359
 HPA  C4  C5   aromatic  1.384  0.020  1.384
 HPA  C4  N9   aromatic  1.356  0.020  1.356
 HPA  C5  C6   aromatic  1.426  0.020  1.426
 HPA  C5  N7   aromatic  1.363  0.020  1.363
 HPA  C6  O6   double    1.218  0.020  1.218
 HPA  N7  C8   aromatic  1.344  0.020  1.344
 HPA  N7  HN7  single    0.860  0.020  1.020
 HPA  C8  N9   aromatic  1.313  0.020  1.313
 HPA  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
 HPA  HN1  N1  C6  116.84  3.000
 HPA  HN1  N1  C2  117.54  3.000
 HPA  C6   N1  C2  125.62  3.000
 HPA  H2   C2  N3  120.04  3.000
 HPA  H2   C2  N1  114.79  3.000
 HPA  N3   C2  N1  125.18  3.000
 HPA  C4   N3  C2  113.85  3.000
 HPA  N9   C4  C5  110.40  3.000
 HPA  N9   C4  N3  125.61  3.000
 HPA  C5   C4  N3  123.99  3.000
 HPA  N7   C5  C6  132.11  3.000
 HPA  N7   C5  C4  105.32  3.000
 HPA  C6   C5  C4  122.57  3.000
 HPA  O6   C6  C5  128.70  3.000
 HPA  O6   C6  N1  122.51  3.000
 HPA  C5   C6  N1  108.79  3.000
 HPA  HN7  N7  C8  126.35  3.000
 HPA  HN7  N7  C5  127.09  3.000
 HPA  C8   N7  C5  106.56  3.000
 HPA  H8   C8  N9  125.24  3.000
 HPA  H8   C8  N7  121.68  3.000
 HPA  N9   C8  N7  113.08  3.000
 HPA  C8   N9  C4  104.64  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
 HPA  CONST_01  C4   N3  C2  N1    0.00  0.0  0
 HPA  CONST_02  C4   C5  C6  N1    0.00  0.0  0
 HPA  CONST_03  N7   C5  C6  N1  180.00  0.0  0
 HPA  CONST_04  C5   C6  N1  C2    0.00  0.0  0
 HPA  CONST_05  C5   C4  N3  C2    0.00  0.0  0
 HPA  CONST_06  N9   C4  N3  C2  180.00  0.0  0
 HPA  CONST_07  C6   N1  C2  N3    0.00  0.0  0
 HPA  CONST_08  C6   C5  C4  N3    0.00  0.0  0
 HPA  CONST_09  N7   C5  C4  N3  180.00  0.0  0
 HPA  CONST_10  C8   N9  C4  N3  180.00  0.0  0
 HPA  CONST_11  C8   N7  C5  C4    0.00  0.0  0
 HPA  CONST_12  N7   C8  N9  C4    0.00  0.0  0
 HPA  CONST_13  C8   N9  C4  C5    0.00  0.0  0
 HPA  CONST_14  N9   C8  N7  C5    0.00  0.0  0
 HPA  CONST_15  N9   C4  C5  C6  180.00  0.0  0
 HPA  CONST_16  C8   N7  C5  C6  180.00  0.0  0
 HPA  CONST_17  N9   C4  C5  N7    0.00  0.0  0
 HPA  CONST_18  O6   C6  N1  C2  180.00  0.0  0
 HPA  CONST_19  O6   C6  C5  C4  180.00  0.0  0
 HPA  CONST_20  N7   C5  C6  O6    0.00  0.0  0
 HPA  CONST_21  HN1  N1  C2  N3  180.00  0.0  0
 HPA  CONST_22  H2   C2  N3  C4  180.00  0.0  0
 HPA  CONST_23  HN7  N7  C5  C4  180.00  0.0  0
 HPA  CONST_24  H8   C8  N9  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
 HPA  plan-1  N1   0.020
 HPA  plan-1  C2   0.020
 HPA  plan-1  N3   0.020
 HPA  plan-1  C4   0.020
 HPA  plan-1  C5   0.020
 HPA  plan-1  C6   0.020
 HPA  plan-1  O6   0.020
 HPA  plan-1  N7   0.020
 HPA  plan-1  C8   0.020
 HPA  plan-1  N9   0.020
 HPA  plan-1  HN1  0.020
 HPA  plan-1  H2   0.020
 HPA  plan-1  HN7  0.020
 HPA  plan-1  H8   0.020

