# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 04:10:09 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-pyridin-4-ylfuro[3,2-c]pyridin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Cc2oc(cc12)c3ccncc3
#
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
 ZRK  ZRK  2-pyridin-4-ylfuro[3,2-c]pyridin-4(5H)-one  ligand  24  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZRK
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
 ZRK  C1   C  CR16  0   0.047   3.7424  -1.2690  -0.0109
 ZRK  C2   C  CR16  0  -0.459   2.4918  -1.7965  -0.0204
 ZRK  C3   C  CR56  0   0.483   1.4607  -0.8404  -0.0177
 ZRK  C4   C  CR56  0  -0.184   1.6721   0.5220  -0.0061
 ZRK  C5   C  CR6   0   0.494   3.0009   1.0657   0.0044
 ZRK  O8   O  O     0  -0.481   3.3008   2.2521   0.0153
 ZRK  O10  O  O     0  -0.454   0.1518  -1.0991  -0.0257
 ZRK  C11  C  CR5   0   0.413  -0.5066   0.0994  -0.0182
 ZRK  C12  C  CR6   0   0.091  -1.9543   0.0564  -0.0231
 ZRK  C17  C  CR16  0  -0.393  -2.7013   1.2358  -0.0138
 ZRK  C16  C  CR16  0  -0.057  -4.0814   1.1557  -0.0197
 ZRK  C9   C  CR15  0  -0.381   0.3843   1.1246  -0.0064
 ZRK  N15  N  N     0  -0.408  -4.7560   0.0098  -0.0329
 ZRK  C14  C  CR16  0  -0.057  -4.0442  -1.1103  -0.0416
 ZRK  N3   N  NR16  0  -0.679   3.9662   0.0722   0.0000
 ZRK  C13  C  CR16  0  -0.368  -2.6591  -1.1476  -0.0370
 ZRK  H1   H  HCR6  0   0.320   4.6282  -1.8858  -0.0113
 ZRK  H2   H  HCR6  0   0.293   2.3247  -2.8622  -0.0288
 ZRK  H3   H  HNR6  0   0.427   4.9280   0.3845   0.0083
 ZRK  H9   H  HCR5  0   0.279   0.1585   2.1785   0.0015
 ZRK  H13  H  HCR6  0   0.272  -2.1553  -2.1040  -0.0447
 ZRK  H17  H  HCR6  0   0.267  -2.2259   2.2073  -0.0019
 ZRK  H14  H  HCR6  0   0.268  -4.6023  -2.0398  -0.0527
 ZRK  H16  H  HCR6  0   0.269  -4.6707   2.0655  -0.0131

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
 ZRK  C1   C2   double    1.357  0.020  1.357
 ZRK  C1   N3   single    1.360  0.020  1.360
 ZRK  C2   C3   single    1.406  0.020  1.406
 ZRK  C3   C4   aromatic  1.379  0.020  1.379
 ZRK  C3   O10  aromatic  1.334  0.020  1.334
 ZRK  C4   C5   single    1.436  0.020  1.436
 ZRK  C4   C9   aromatic  1.422  0.020  1.422
 ZRK  C5   O8   double    1.224  0.020  1.224
 ZRK  C5   N3   single    1.385  0.020  1.385
 ZRK  O10  C11  aromatic  1.367  0.020  1.367
 ZRK  C11  C12  single    1.448  0.020  1.448
 ZRK  C11  C9   aromatic  1.358  0.020  1.358
 ZRK  C12  C13  aromatic  1.395  0.020  1.395
 ZRK  C12  C17  aromatic  1.396  0.020  1.396
 ZRK  C13  C14  aromatic  1.386  0.020  1.386
 ZRK  C14  N15  aromatic  1.327  0.020  1.327
 ZRK  N15  C16  aromatic  1.330  0.020  1.330
 ZRK  C16  C17  aromatic  1.383  0.020  1.383
 ZRK  C1   H1   single    0.930  0.020  1.080
 ZRK  C2   H2   single    0.930  0.020  1.080
 ZRK  N3   H3   single    0.860  0.020  1.020
 ZRK  C9   H9   single    0.930  0.020  1.080
 ZRK  C13  H13  single    0.930  0.020  1.080
 ZRK  C17  H17  single    0.930  0.020  1.080
 ZRK  C14  H14  single    0.930  0.020  1.080
 ZRK  C16  H16  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
 ZRK  H1   C1   N3   115.38  3.000
 ZRK  H1   C1   C2   122.28  3.000
 ZRK  N3   C1   C2   122.34  3.000
 ZRK  H2   C2   C3   123.93  3.000
 ZRK  H2   C2   C1   121.78  3.000
 ZRK  C3   C2   C1   114.29  3.000
 ZRK  O10  C3   C4   110.00  3.000
 ZRK  O10  C3   C2   125.98  3.000
 ZRK  C4   C3   C2   124.02  3.000
 ZRK  C9   C4   C5   132.67  3.000
 ZRK  C9   C4   C3   106.26  3.000
 ZRK  C5   C4   C3   121.08  3.000
 ZRK  N3   C5   O8   121.64  3.000
 ZRK  N3   C5   C4   111.92  3.000
 ZRK  O8   C5   C4   126.45  3.000
 ZRK  C11  O10  C3   107.60  3.000
 ZRK  C9   C11  C12  132.69  3.000
 ZRK  C9   C11  O10  110.23  3.000
 ZRK  C12  C11  O10  117.08  3.000
 ZRK  C13  C12  C17  117.31  3.000
 ZRK  C17  C12  C11  120.64  3.000
 ZRK  C13  C12  C11  122.04  3.000
 ZRK  H17  C17  C16  119.40  3.000
 ZRK  H17  C17  C12  121.58  3.000
 ZRK  C16  C17  C12  119.02  3.000
 ZRK  H16  C16  N15  116.59  3.000
 ZRK  H16  C16  C17  119.60  3.000
 ZRK  N15  C16  C17  123.81  3.000
 ZRK  H9   C9   C11  126.92  3.000
 ZRK  H9   C9   C4   127.17  3.000
 ZRK  C11  C9   C4   105.91  3.000
 ZRK  C14  N15  C16  117.08  3.000
 ZRK  H14  C14  C13  119.45  3.000
 ZRK  H14  C14  N15  116.58  3.000
 ZRK  C13  C14  N15  123.97  3.000
 ZRK  H3   N3   C5   116.18  3.000
 ZRK  H3   N3   C1   117.47  3.000
 ZRK  C5   N3   C1   126.35  3.000
 ZRK  H13  C13  C14  119.31  3.000
 ZRK  H13  C13  C12  121.89  3.000
 ZRK  C14  C13  C12  118.80  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
 ZRK  CONST_01  C11  C9   C4   C3     0.00  0.0  0
 ZRK  CONST_02  C12  C11  O10  C3   180.00  0.0  0
 ZRK  CONST_03  C9   C11  O10  C3     0.00  0.0  0
 ZRK  CONST_04  C11  O10  C3   C4     0.00  0.0  0
 ZRK  CONST_05  O10  C11  C9   C4     0.00  0.0  0
 ZRK  CONST_06  C12  C11  C9   C4   180.00  0.0  0
 ZRK  CONST_07  C9   C4   C3   O10    0.00  0.0  0
 ZRK  CONST_08  C13  C12  C11  O10    0.00  0.0  0
 ZRK  CONST_09  C17  C12  C11  O10  180.00  0.0  0
 ZRK  CONST_10  C14  C13  C12  C11  180.00  0.0  0
 ZRK  CONST_11  C16  C17  C12  C11  180.00  0.0  0
 ZRK  CONST_12  N15  C14  C13  C12    0.00  0.0  0
 ZRK  CONST_13  N15  C16  C17  C12    0.00  0.0  0
 ZRK  CONST_14  C9   C11  C12  C17    0.00  0.0  0
 ZRK  CONST_15  C14  C13  C12  C17    0.00  0.0  0
 ZRK  CONST_16  C14  N15  C16  C17    0.00  0.0  0
 ZRK  CONST_17  C13  C14  N15  C16    0.00  0.0  0
 ZRK  CONST_18  C13  C12  C17  C16    0.00  0.0  0
 ZRK  CONST_19  C13  C12  C11  C9   180.00  0.0  0
 ZRK  CONST_20  C4   C5   N3   C1     0.00  0.0  0
 ZRK  CONST_21  O8   C5   N3   C1   180.00  0.0  0
 ZRK  CONST_22  H9   C9   C4   C3   180.00  0.0  0
 ZRK  CONST_23  H13  C13  C12  C11    0.00  0.0  0
 ZRK  CONST_24  H17  C17  C12  C11    0.00  0.0  0
 ZRK  CONST_25  H14  C14  C13  C12  180.00  0.0  0
 ZRK  CONST_26  H16  C16  C17  C12  180.00  0.0  0
 ZRK  CONST_27  H3   N3   C5   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
 ZRK  plan-1  C11  0.020
 ZRK  plan-1  C12  0.020
 ZRK  plan-1  C17  0.020
 ZRK  plan-1  C16  0.020
 ZRK  plan-1  N15  0.020
 ZRK  plan-1  C14  0.020
 ZRK  plan-1  C13  0.020
 ZRK  plan-1  H13  0.020
 ZRK  plan-1  H17  0.020
 ZRK  plan-1  H14  0.020
 ZRK  plan-1  H16  0.020
 ZRK  plan-2  C1   0.020
 ZRK  plan-2  C2   0.020
 ZRK  plan-2  C3   0.020
 ZRK  plan-2  C4   0.020
 ZRK  plan-2  C5   0.020
 ZRK  plan-2  O8   0.020
 ZRK  plan-2  O10  0.020
 ZRK  plan-2  C11  0.020
 ZRK  plan-2  C12  0.020
 ZRK  plan-2  C9   0.020
 ZRK  plan-2  N3   0.020
 ZRK  plan-2  H1   0.020
 ZRK  plan-2  H2   0.020
 ZRK  plan-2  H3   0.020
 ZRK  plan-2  H9   0.020

