# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:04:17 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2
#
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
 9ME  9ME  (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone  ligand  30  20  .  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_9ME
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
 9ME  C10  C  CR6   0   0.094   0.8846  -1.2698   0.0470
 9ME  C11  C  CR16  0  -0.288   1.9169  -2.0993   0.5423
 9ME  C01  C  CR6   0  -0.008  -1.6734  -0.9244  -0.0532
 9ME  C02  C  C     0   0.345  -0.4986  -1.8311  -0.0890
 9ME  O01  O  O     0  -0.376  -0.6370  -3.0258  -0.2479
 9ME  C03  C  CR16  0  -0.280  -2.8263  -1.3099  -0.7363
 9ME  C04  C  CR16  0  -0.397  -3.9587  -0.5156  -0.6822
 9ME  C05  C  CR6   0   0.449  -3.9353   0.6355   0.0758
 9ME  F01  F  F     0  -0.313  -5.0317   1.4078   0.1476
 9ME  C06  C  CR6   0   0.245  -2.8076   1.0386   0.7852
 9ME  O02  O  OH1   0  -0.625  -2.7685   2.1522   1.5355
 9ME  C07  C  CR16  0  -0.353  -1.6712   0.2463   0.7024
 9ME  C08  C  CR66  0   0.095   3.4302  -0.2795   0.1509
 9ME  C09  C  CR66  0   0.199   2.3258   0.4661  -0.3346
 9ME  N01  N  N     0  -0.433   1.0767  -0.0453  -0.3685
 9ME  C12  C  CR16  0  -0.193   3.1833  -1.5941   0.6014
 9ME  C13  C  CR16  0  -0.292   2.5311   1.7868  -0.7961
 9ME  C14  C  CR16  0  -0.256   3.7843   2.3340  -0.7727
 9ME  C15  C  CR16  0  -0.247   4.8840   1.5912  -0.2904
 9ME  C16  C  CR16  0  -0.311   4.7126   0.3119   0.1636
 9ME  H1   H  HCR6  0   0.278   1.6999  -3.1044   0.8746
 9ME  H2   H  HCR6  0   0.272  -2.8389  -2.2178  -1.3230
 9ME  H3   H  HCR6  0   0.291  -4.8574  -0.7846  -1.2218
 9ME  H4   H  HOH1  0   0.479  -3.6230   2.5986   1.5520
 9ME  H5   H  HCR6  0   0.279  -0.7932   0.5540   1.2534
 9ME  H6   H  HCR6  0   0.276   4.0010  -2.1918   0.9853
 9ME  H7   H  HCR6  0   0.267   1.6794   2.3455  -1.1624
 9ME  H8   H  HCR6  0   0.269   3.9413   3.3446  -1.1256
 9ME  H9   H  HCR6  0   0.269   5.8679   2.0411  -0.2833
 9ME  H10  H  HCR6  0   0.267   5.5551  -0.2599   0.5325

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
 9ME  O01  C02  double    1.213  0.020  1.213
 9ME  C16  C15  aromatic  1.368  0.020  1.368
 9ME  C16  C08  aromatic  1.412  0.020  1.412
 9ME  C15  C14  aromatic  1.412  0.020  1.412
 9ME  C12  C08  aromatic  1.411  0.020  1.411
 9ME  C12  C11  aromatic  1.365  0.020  1.365
 9ME  C08  C09  aromatic  1.418  0.020  1.418
 9ME  C11  C10  aromatic  1.414  0.020  1.414
 9ME  C14  C13  aromatic  1.368  0.020  1.368
 9ME  C09  C13  aromatic  1.414  0.020  1.414
 9ME  C09  N01  aromatic  1.350  0.020  1.350
 9ME  C10  C02  single    1.499  0.020  1.499
 9ME  C10  N01  aromatic  1.307  0.020  1.307
 9ME  C02  C01  single    1.484  0.020  1.484
 9ME  C07  C01  aromatic  1.393  0.020  1.393
 9ME  C07  C06  aromatic  1.388  0.020  1.388
 9ME  C01  C03  aromatic  1.394  0.020  1.394
 9ME  O02  C06  single    1.343  0.020  1.343
 9ME  C06  C05  aromatic  1.392  0.020  1.392
 9ME  C03  C04  aromatic  1.384  0.020  1.384
 9ME  C05  C04  aromatic  1.378  0.020  1.378
 9ME  C05  F01  single    1.343  0.020  1.343
 9ME  C11  H1   single    0.930  0.020  1.080
 9ME  C03  H2   single    0.930  0.020  1.080
 9ME  C04  H3   single    0.930  0.020  1.080
 9ME  O02  H4   single    0.850  0.020  0.980
 9ME  C07  H5   single    0.930  0.020  1.080
 9ME  C12  H6   single    0.930  0.020  1.080
 9ME  C13  H7   single    0.930  0.020  1.080
 9ME  C14  H8   single    0.930  0.020  1.080
 9ME  C15  H9   single    0.930  0.020  1.080
 9ME  C16  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
 9ME  N01  C10  C02  117.23  3.000
 9ME  N01  C10  C11  123.61  3.000
 9ME  C02  C10  C11  119.07  3.000
 9ME  H1   C11  C12  121.15  3.000
 9ME  H1   C11  C10  120.45  3.000
 9ME  C12  C11  C10  118.39  3.000
 9ME  C07  C01  C03  119.95  3.000
 9ME  C03  C01  C02  118.27  3.000
 9ME  C07  C01  C02  121.67  3.000
 9ME  O01  C02  C01  120.95  3.000
 9ME  C01  C02  C10  119.96  3.000
 9ME  O01  C02  C10  119.08  3.000
 9ME  H2   C03  C04  119.58  3.000
 9ME  H2   C03  C01  120.51  3.000
 9ME  C04  C03  C01  119.90  3.000
 9ME  H3   C04  C05  119.72  3.000
 9ME  H3   C04  C03  121.15  3.000
 9ME  C05  C04  C03  119.13  3.000
 9ME  C06  C05  F01  117.88  3.000
 9ME  F01  C05  C04  119.72  3.000
 9ME  C06  C05  C04  122.40  3.000
 9ME  C07  C06  O02  118.87  3.000
 9ME  O02  C06  C05  123.25  3.000
 9ME  C07  C06  C05  117.88  3.000
 9ME  H4   O02  C06  111.56  3.000
 9ME  H5   C07  C06  118.16  3.000
 9ME  H5   C07  C01  121.11  3.000
 9ME  C06  C07  C01  120.72  3.000
 9ME  C16  C08  C12  123.10  3.000
 9ME  C12  C08  C09  117.56  3.000
 9ME  C16  C08  C09  119.34  3.000
 9ME  C13  C09  N01  118.68  3.000
 9ME  N01  C09  C08  122.00  3.000
 9ME  C13  C09  C08  119.32  3.000
 9ME  C09  N01  C10  118.87  3.000
 9ME  H6   C12  C08  119.67  3.000
 9ME  H6   C12  C11  120.77  3.000
 9ME  C08  C12  C11  119.56  3.000
 9ME  H7   C13  C14  121.35  3.000
 9ME  H7   C13  C09  118.58  3.000
 9ME  C14  C13  C09  120.07  3.000
 9ME  H8   C14  C15  119.32  3.000
 9ME  H8   C14  C13  120.07  3.000
 9ME  C15  C14  C13  120.60  3.000
 9ME  H9   C15  C16  120.04  3.000
 9ME  H9   C15  C14  119.46  3.000
 9ME  C16  C15  C14  120.50  3.000
 9ME  H10  C16  C15  120.61  3.000
 9ME  H10  C16  C08  119.23  3.000
 9ME  C15  C16  C08  120.15  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
 9ME  CONST_01  C08  C12  C11  C10    0.00   0.0  0
 9ME  CONST_02  C08  C09  N01  C10    0.00   0.0  0
 9ME  CONST_03  C13  C09  N01  C10  180.00   0.0  0
 9ME  CONST_04  C16  C08  C12  C11  180.00   0.0  0
 9ME  CONST_05  C09  C08  C12  C11    0.00   0.0  0
 9ME  CONST_06  C09  N01  C10  C11    0.00   0.0  0
 9ME  CONST_07  C05  C06  C07  C01    0.00   0.0  0
 9ME  CONST_08  C05  C04  C03  C01    0.00   0.0  0
 9ME  CONST_09  C06  C07  C01  C03    0.00   0.0  0
 9ME  CONST_10  C06  C05  C04  C03    0.00   0.0  0
 9ME  CONST_11  C07  C01  C03  C04    0.00   0.0  0
 9ME  CONST_12  C07  C06  C05  C04    0.00   0.0  0
 9ME  CONST_13  C14  C15  C16  C08    0.00   0.0  0
 9ME  CONST_14  C14  C13  C09  C08    0.00   0.0  0
 9ME  CONST_15  C15  C16  C08  C09    0.00   0.0  0
 9ME  CONST_16  C15  C14  C13  C09    0.00   0.0  0
 9ME  CONST_17  C16  C08  C09  N01  180.00   0.0  0
 9ME  CONST_18  C12  C08  C09  N01    0.00   0.0  0
 9ME  CONST_19  C14  C13  C09  N01  180.00   0.0  0
 9ME  CONST_20  C12  C11  C10  N01    0.00   0.0  0
 9ME  CONST_21  C15  C16  C08  C12  180.00   0.0  0
 9ME  CONST_22  C13  C09  C08  C12  180.00   0.0  0
 9ME  CONST_23  C16  C15  C14  C13    0.00   0.0  0
 9ME  CONST_24  C16  C08  C09  C13    0.00   0.0  0
 9ME  CONST_25  O02  C06  C07  C01  180.00   0.0  0
 9ME  CONST_26  C12  C11  C10  C02  180.00   0.0  0
 9ME  CONST_27  C09  N01  C10  C02  180.00   0.0  0
 9ME  CONST_28  C06  C07  C01  C02  180.00   0.0  0
 9ME  CONST_29  C04  C03  C01  C02  180.00   0.0  0
 9ME  CONST_30  F01  C05  C04  C03  180.00   0.0  0
 9ME  CONST_31  O02  C06  C05  C04  180.00   0.0  0
 9ME  CONST_32  C07  C06  C05  F01  180.00   0.0  0
 9ME  CONST_33  H6   C12  C11  C10  180.00   0.0  0
 9ME  CONST_34  H3   C04  C03  C01  180.00   0.0  0
 9ME  CONST_35  H5   C07  C01  C03  180.00   0.0  0
 9ME  CONST_36  H2   C03  C04  C05  180.00   0.0  0
 9ME  CONST_37  H9   C15  C16  C08  180.00   0.0  0
 9ME  CONST_38  H1   C11  C12  C08  180.00   0.0  0
 9ME  CONST_39  H7   C13  C09  C08  180.00   0.0  0
 9ME  CONST_40  H10  C16  C08  C09  180.00   0.0  0
 9ME  CONST_41  H8   C14  C13  C09  180.00   0.0  0
 9ME  Var_01    C07  C01  C02  C10  -31.68  30.0  2
 9ME  Var_02    C01  C02  C10  C11  154.78  30.0  2

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
 9ME  plan-1  C01  0.020
 9ME  plan-1  C02  0.020
 9ME  plan-1  C03  0.020
 9ME  plan-1  C04  0.020
 9ME  plan-1  C05  0.020
 9ME  plan-1  F01  0.020
 9ME  plan-1  C06  0.020
 9ME  plan-1  O02  0.020
 9ME  plan-1  C07  0.020
 9ME  plan-1  H2   0.020
 9ME  plan-1  H3   0.020
 9ME  plan-1  H5   0.020
 9ME  plan-2  C10  0.020
 9ME  plan-2  C11  0.020
 9ME  plan-2  C02  0.020
 9ME  plan-2  C08  0.020
 9ME  plan-2  C09  0.020
 9ME  plan-2  N01  0.020
 9ME  plan-2  C12  0.020
 9ME  plan-2  C13  0.020
 9ME  plan-2  C14  0.020
 9ME  plan-2  C15  0.020
 9ME  plan-2  C16  0.020
 9ME  plan-2  H1   0.020
 9ME  plan-2  H6   0.020
 9ME  plan-2  H7   0.020
 9ME  plan-2  H8   0.020
 9ME  plan-2  H9   0.020
 9ME  plan-2  H10  0.020
 9ME  plan-3  C10  0.020
 9ME  plan-3  C01  0.020
 9ME  plan-3  C02  0.020
 9ME  plan-3  O01  0.020

