# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:07:46 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C=C(C#N)C(=O)Oc2c1
#
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
 3QV  3QV  7-hydroxy-2-oxo-2H-chromene-3-carbonitrile  ligand  19  14  .  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_3QV
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
 3QV  C1   C  CR6   0   0.418  -3.0429   0.0343  -0.1576
 3QV  N1   N  NS    0  -0.226   4.4272   0.9447   0.1302
 3QV  O1   O  OH1   0  -0.579  -4.3274  -0.3088  -0.1944
 3QV  C2   C  CR16  0  -0.295  -2.7568   1.4110  -0.1657
 3QV  O2   O  O     0  -0.339   2.3791  -2.0001   0.0807
 3QV  C3   C  CR16  0  -0.270  -1.4559   1.8311  -0.1258
 3QV  O3   O  O     0  -0.456   0.2649  -1.3859  -0.0166
 3QV  C4   C  CR66  0   0.001  -0.3971   0.9097  -0.0755
 3QV  C5   C  CR16  0  -0.103   0.9701   1.2738  -0.0251
 3QV  C6   C  CR6   0  -0.264   1.9351   0.3207   0.0299
 3QV  C7   C  CSP   0   0.071   3.3134   0.6538   0.0854
 3QV  C8   C  CR6   0   0.573   1.5972  -1.1000   0.0359
 3QV  C9   C  CR66  0   0.415  -0.7072  -0.4550  -0.0671
 3QV  C10  C  CR16  0  -0.453  -2.0151  -0.9015  -0.1093
 3QV  HO1  H  HOH1  0   0.458  -4.4462  -1.2629  -0.2100
 3QV  H2   H  HCR6  0   0.272  -3.5688   2.1232  -0.1918
 3QV  H3   H  HCR6  0   0.243  -1.2365   2.8909  -0.1305
 3QV  H5   H  HCR6  0   0.269   1.2419   2.3224  -0.0283
 3QV  H10  H  HCR6  0   0.265  -2.2141  -1.9664  -0.0994

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
 3QV  C10  C1   aromatic  1.391  0.020  1.391
 3QV  C1   O1   single    1.330  0.020  1.330
 3QV  C1   C2   aromatic  1.406  0.020  1.406
 3QV  N1   C7   triple    1.152  0.020  1.152
 3QV  O1   HO1  single    0.850  0.020  0.980
 3QV  C3   C2   aromatic  1.368  0.020  1.368
 3QV  C2   H2   single    0.930  0.020  1.080
 3QV  O2   C8   double    1.193  0.020  1.193
 3QV  C4   C3   aromatic  1.404  0.020  1.404
 3QV  C3   H3   single    0.930  0.020  1.080
 3QV  C8   O3   single    1.364  0.020  1.364
 3QV  O3   C9   single    1.347  0.020  1.347
 3QV  C9   C4   aromatic  1.400  0.020  1.400
 3QV  C5   C4   single    1.416  0.020  1.416
 3QV  C6   C5   double    1.357  0.020  1.357
 3QV  C5   H5   single    0.930  0.020  1.080
 3QV  C8   C6   single    1.460  0.020  1.460
 3QV  C7   C6   single    1.419  0.020  1.419
 3QV  C9   C10  aromatic  1.383  0.020  1.383
 3QV  C10  H10  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
 3QV  C10  C1   C2  120.57  3.000
 3QV  C2   C1   O1  116.67  3.000
 3QV  C10  C1   O1  122.76  3.000
 3QV  HO1  O1   C1  112.07  3.000
 3QV  H2   C2   C3  120.87  3.000
 3QV  H2   C2   C1  119.51  3.000
 3QV  C3   C2   C1  119.61  3.000
 3QV  H3   C3   C4  119.32  3.000
 3QV  H3   C3   C2  119.57  3.000
 3QV  C4   C3   C2  121.11  3.000
 3QV  C9   O3   C8  124.17  3.000
 3QV  C9   C4   C5  117.68  3.000
 3QV  C5   C4   C3  124.10  3.000
 3QV  C9   C4   C3  118.22  3.000
 3QV  H5   C5   C6  120.09  3.000
 3QV  H5   C5   C4  119.41  3.000
 3QV  C6   C5   C4  120.49  3.000
 3QV  C8   C6   C7  116.93  3.000
 3QV  C7   C6   C5  121.82  3.000
 3QV  C8   C6   C5  121.25  3.000
 3QV  C6   C7   N1  180.00  3.000
 3QV  C6   C8   O3  115.46  3.000
 3QV  C6   C8   O2  125.63  3.000
 3QV  O3   C8   O2  118.91  3.000
 3QV  C10  C9   C4  121.62  3.000
 3QV  C10  C9   O3  117.43  3.000
 3QV  C4   C9   O3  120.95  3.000
 3QV  H10  C10  C9  119.41  3.000
 3QV  H10  C10  C1  121.72  3.000
 3QV  C9   C10  C1  118.87  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
 3QV  CONST_01  C4   C9   C10  C1     0.00   0.0  0
 3QV  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 3QV  CONST_03  C9   C10  C1   C2     0.00   0.0  0
 3QV  CONST_04  C9   C4   C3   C2     0.00   0.0  0
 3QV  CONST_05  C10  C1   C2   C3     0.00   0.0  0
 3QV  CONST_06  C10  C9   C4   C3     0.00   0.0  0
 3QV  CONST_07  C9   C10  C1   O1   180.00   0.0  0
 3QV  CONST_08  C3   C2   C1   O1   180.00   0.0  0
 3QV  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 3QV  CONST_10  H10  C10  C1   C2   180.00   0.0  0
 3QV  CONST_11  H2   C2   C3   C4   180.00   0.0  0
 3QV  Var_01    C6   C5   C4   C3   179.60  30.0  1
 3QV  Var_02    C5   C6   C8   O3    -0.02  30.0  1
 3QV  Var_03    C8   C6   C5   C4     0.14  30.0  1
 3QV  Var_04    C10  C9   O3   C8  -179.65  30.0  1

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
 3QV  plan-1  O2   0.020
 3QV  plan-1  O3   0.020
 3QV  plan-1  C6   0.020
 3QV  plan-1  C8   0.020
 3QV  plan-2  C1   0.020
 3QV  plan-2  O1   0.020
 3QV  plan-2  C2   0.020
 3QV  plan-2  C3   0.020
 3QV  plan-2  O3   0.020
 3QV  plan-2  C4   0.020
 3QV  plan-2  C5   0.020
 3QV  plan-2  C9   0.020
 3QV  plan-2  C10  0.020
 3QV  plan-2  H2   0.020
 3QV  plan-2  H3   0.020
 3QV  plan-2  H10  0.020

