# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:52:47 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: 3H-[1]benzofuro[3,2-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2c1oc3ccccc23
#
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
 JG8  JG8  3H-[1]benzofuro[3,2-d]pyrimidin-4-one  ligand  20  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JG8
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
 JG8  O1  O  O     0  -0.459  -81.5835  33.3836  167.7496
 JG8  C9  C  CR6   0   0.510  -80.8148  33.1091  168.6526
 JG8  N1  N  NR16  0  -0.657  -80.0398  34.0676  169.3001
 JG8  C8  C  CR16  0   0.148  -79.1671  33.8295  170.3076
 JG8  N   N  N     0  -0.435  -78.9299  32.6668  170.8159
 JG8  C1  C  CR56  0   0.171  -79.6421  31.6599  170.2485
 JG8  C   C  CR56  0   0.147  -80.5386  31.8312  169.2277
 JG8  O   O  O     0  -0.458  -81.1125  30.6706  168.8413
 JG8  C7  C  CR56  0   0.353  -80.5747  29.7111  169.6358
 JG8  C2  C  CR56  0   0.025  -79.6521  30.2527  170.5355
 JG8  C6  C  CR16  0  -0.333  -80.8769  28.3609  169.5894
 JG8  C5  C  CR16  0  -0.257  -80.2107  27.5524  170.4952
 JG8  C4  C  CR16  0  -0.260  -79.2812  28.0721  171.4078
 JG8  C3  C  CR16  0  -0.324  -78.9908  29.4227  171.4394
 JG8  H1  H  HNR6  0   0.442  -80.1410  35.0242  168.9836
 JG8  H8  H  HCR6  0   0.305  -78.6510  34.7027  170.6844
 JG8  H6  H  HCR6  0   0.280  -81.5933  27.9574  168.8866
 JG8  H3  H  HCR6  0   0.265  -78.2743  29.8263  172.1424
 JG8  H5  H  HCR6  0   0.271  -80.4156  26.4901  170.4989
 JG8  H4  H  HCR6  0   0.266  -78.7863  27.4013  172.0969

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
 JG8  O1  C9  double    1.217  0.020  1.217
 JG8  C9  N1  single    1.392  0.020  1.392
 JG8  C9  C   single    1.428  0.020  1.428
 JG8  N1  C8  single    1.354  0.020  1.354
 JG8  C8  N   double    1.291  0.020  1.291
 JG8  N   C1  single    1.358  0.020  1.358
 JG8  C1  C   aromatic  1.369  0.020  1.369
 JG8  C1  C2  aromatic  1.436  0.020  1.436
 JG8  C   O   aromatic  1.351  0.020  1.351
 JG8  O   C7  aromatic  1.357  0.020  1.357
 JG8  C7  C2  aromatic  1.398  0.020  1.398
 JG8  C7  C6  aromatic  1.384  0.020  1.384
 JG8  C2  C3  aromatic  1.394  0.020  1.394
 JG8  C6  C5  aromatic  1.385  0.020  1.385
 JG8  C5  C4  aromatic  1.402  0.020  1.402
 JG8  C4  C3  aromatic  1.382  0.020  1.382
 JG8  N1  H1  single    0.860  0.020  1.020
 JG8  C8  H8  single    0.930  0.020  1.080
 JG8  C6  H6  single    0.930  0.020  1.080
 JG8  C3  H3  single    0.930  0.020  1.080
 JG8  C5  H5  single    0.930  0.020  1.080
 JG8  C4  H4  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
 JG8  C   C9  N1  108.72  3.000
 JG8  C   C9  O1  128.50  3.000
 JG8  N1  C9  O1  122.77  3.000
 JG8  H1  N1  C8  117.59  3.000
 JG8  H1  N1  C9  116.70  3.000
 JG8  C8  N1  C9  125.72  3.000
 JG8  H8  C8  N   120.14  3.000
 JG8  H8  C8  N1  115.12  3.000
 JG8  N   C8  N1  124.74  3.000
 JG8  C1  N   C8  114.02  3.000
 JG8  C2  C1  C   105.49  3.000
 JG8  C2  C1  N   130.30  3.000
 JG8  C   C1  N   124.21  3.000
 JG8  O   C   C1  112.56  3.000
 JG8  O   C   C9  124.84  3.000
 JG8  C1  C   C9  122.60  3.000
 JG8  C7  O   C   105.76  3.000
 JG8  C6  C7  C2  122.93  3.000
 JG8  C6  C7  O   125.69  3.000
 JG8  C2  C7  O   111.38  3.000
 JG8  C3  C2  C7  119.98  3.000
 JG8  C3  C2  C1  135.21  3.000
 JG8  C7  C2  C1  104.81  3.000
 JG8  H6  C6  C5  121.72  3.000
 JG8  H6  C6  C7  122.02  3.000
 JG8  C5  C6  C7  116.26  3.000
 JG8  H5  C5  C4  119.15  3.000
 JG8  H5  C5  C6  118.97  3.000
 JG8  C4  C5  C6  121.88  3.000
 JG8  H4  C4  C3  119.71  3.000
 JG8  H4  C4  C5  119.21  3.000
 JG8  C3  C4  C5  121.09  3.000
 JG8  H3  C3  C4  121.24  3.000
 JG8  H3  C3  C2  120.89  3.000
 JG8  C4  C3  C2  117.87  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
 JG8  CONST_01  C7  O   C   C1    0.00  0.0  0
 JG8  CONST_02  O   C7  C2  C1    0.00  0.0  0
 JG8  CONST_03  C6  C7  C2  C1  180.00  0.0  0
 JG8  CONST_04  C4  C3  C2  C1  180.00  0.0  0
 JG8  CONST_05  C7  C2  C1  C     0.00  0.0  0
 JG8  CONST_06  C3  C2  C1  C   180.00  0.0  0
 JG8  CONST_07  C2  C7  O   C     0.00  0.0  0
 JG8  CONST_08  C6  C7  O   C   180.00  0.0  0
 JG8  CONST_09  C2  C1  C   O     0.00  0.0  0
 JG8  CONST_10  C3  C2  C7  O   180.00  0.0  0
 JG8  CONST_11  C5  C6  C7  O   180.00  0.0  0
 JG8  CONST_12  C4  C3  C2  C7    0.00  0.0  0
 JG8  CONST_13  C4  C5  C6  C7    0.00  0.0  0
 JG8  CONST_14  C5  C6  C7  C2    0.00  0.0  0
 JG8  CONST_15  C5  C4  C3  C2    0.00  0.0  0
 JG8  CONST_16  C3  C2  C7  C6    0.00  0.0  0
 JG8  CONST_17  C3  C4  C5  C6    0.00  0.0  0
 JG8  CONST_18  N   C8  N1  C9    0.00  0.0  0
 JG8  CONST_19  C1  N   C8  N1    0.00  0.0  0
 JG8  CONST_20  C   C9  N1  C8    0.00  0.0  0
 JG8  CONST_21  C8  N1  C9  O1  180.00  0.0  0
 JG8  CONST_22  H3  C3  C2  C1    0.00  0.0  0
 JG8  CONST_23  H6  C6  C7  O     0.00  0.0  0
 JG8  CONST_24  H5  C5  C6  C7  180.00  0.0  0
 JG8  CONST_25  H4  C4  C3  C2  180.00  0.0  0
 JG8  CONST_26  H8  C8  N1  C9  180.00  0.0  0
 JG8  CONST_27  H1  N1  C8  N   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
 JG8  plan-1  O1  0.020
 JG8  plan-1  C9  0.020
 JG8  plan-1  N1  0.020
 JG8  plan-1  C8  0.020
 JG8  plan-1  N   0.020
 JG8  plan-1  C1  0.020
 JG8  plan-1  C   0.020
 JG8  plan-1  O   0.020
 JG8  plan-1  C7  0.020
 JG8  plan-1  C2  0.020
 JG8  plan-1  C6  0.020
 JG8  plan-1  C5  0.020
 JG8  plan-1  C4  0.020
 JG8  plan-1  C3  0.020
 JG8  plan-1  H1  0.020
 JG8  plan-1  H8  0.020
 JG8  plan-1  H6  0.020
 JG8  plan-1  H3  0.020
 JG8  plan-1  H5  0.020
 JG8  plan-1  H4  0.020

