# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:39:52 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C
#
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
 JWD  JWD  5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline  ligand  41  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JWD
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
 JWD  C01  C  CR16  0  -0.397  -0.2953   0.5707  -0.1030
 JWD  C02  C  CR16  0  -0.380  -1.2248  -1.6220   0.2189
 JWD  C03  C  CR66  0   0.238   0.0770  -2.1530   0.3374
 JWD  C04  C  CR66  0   0.037   1.1977  -1.2922   0.2317
 JWD  C05  C  CR6   0   0.066   0.9858   0.0973   0.0184
 JWD  C06  C  CR6   0   0.076  -1.4217  -0.2815  -0.0018
 JWD  C07  C  CR5   0  -0.185  -2.7688   0.2756  -0.1285
 JWD  C08  C  CR5   0   0.425  -3.2868   1.3805   0.4736
 JWD  O09  O  O     0  -0.343  -4.5481   1.5438   0.0733
 JWD  N10  N  N     0  -0.179  -4.8924   0.5572  -0.8057
 JWD  C11  C  CR5   0   0.253  -3.8477  -0.2061  -0.9296
 JWD  C12  C  CH3   0  -0.751  -3.8632  -1.3851  -1.8356
 JWD  C13  C  CH3   0  -0.764  -2.7436   2.3577   1.4438
 JWD  N14  N  N     0  -0.435   0.2018  -3.4852   0.5500
 JWD  C15  C  CR16  0  -0.081   1.4031  -3.9869   0.6497
 JWD  C16  C  CR16  0  -0.325   2.5838  -3.2247   0.5370
 JWD  C17  C  CR16  0  -0.215   2.4783  -1.8798   0.3239
 JWD  C18  C  CR5   0  -0.230   2.1214   1.0217  -0.0819
 JWD  C19  C  CR5   0   0.427   2.5605   1.7021  -1.1713
 JWD  O20  O  O     0  -0.344   3.6009   2.4607  -0.8225
 JWD  N21  N  N     0  -0.180   3.8680   2.3032   0.5085
 JWD  C22  C  CR5   0   0.254   2.9971   1.4501   0.9592
 JWD  C23  C  CH3   0  -0.745   2.9656   1.0499   2.3898
 JWD  C24  C  CH3   0  -0.755   2.1099   1.7321  -2.5799
 JWD  H1   H  HCR6  0   0.263  -0.4478   1.6265  -0.2897
 JWD  H2   H  HCR6  0   0.257  -2.0599  -2.3034   0.3217
 JWD  H3   H  HCH3  0   0.262  -3.8605  -2.3172  -1.2703
 JWD  H4   H  HCH3  0   0.267  -4.7502  -1.3756  -2.4656
 JWD  H5   H  HCH3  0   0.260  -2.9802  -1.3889  -2.4739
 JWD  H6   H  HCH3  0   0.275  -2.5306   3.3142   0.9639
 JWD  H7   H  HCH3  0   0.277  -3.4518   2.5401   2.2520
 JWD  H8   H  HCH3  0   0.264  -1.8188   1.9875   1.8803
 JWD  H9   H  HCR6  0   0.268   1.4732  -5.0557   0.8221
 JWD  H10  H  HCR6  0   0.276   3.5470  -3.7092   0.6147
 JWD  H11  H  HCR6  0   0.277   3.3658  -1.2689   0.2156
 JWD  H12  H  HCH3  0   0.258   3.1592  -0.0167   2.5053
 JWD  H13  H  HCH3  0   0.265   3.7124   1.5943   2.9638
 JWD  H14  H  HCH3  0   0.259   1.9840   1.2506   2.8194
 JWD  H15  H  HCH3  0   0.272   1.7600   2.7259  -2.8616
 JWD  H16  H  HCH3  0   0.273   2.9180   1.4576  -3.2587
 JWD  H17  H  HCH3  0   0.263   1.2903   1.0310  -2.7207

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
 JWD  C24  C19  single    1.479  0.020  1.479
 JWD  O20  C19  aromatic  1.334  0.020  1.334
 JWD  O20  N21  aromatic  1.367  0.020  1.367
 JWD  C19  C18  aromatic  1.357  0.020  1.357
 JWD  N21  C22  aromatic  1.300  0.020  1.300
 JWD  C16  C17  aromatic  1.366  0.020  1.366
 JWD  C16  C15  aromatic  1.410  0.020  1.410
 JWD  C17  C04  aromatic  1.412  0.020  1.412
 JWD  C18  C22  aromatic  1.426  0.020  1.426
 JWD  C18  C05  single    1.468  0.020  1.468
 JWD  C15  N14  aromatic  1.306  0.020  1.306
 JWD  C22  C23  single    1.486  0.020  1.486
 JWD  C04  C05  aromatic  1.422  0.020  1.422
 JWD  C04  C03  aromatic  1.417  0.020  1.417
 JWD  C05  C01  aromatic  1.371  0.020  1.371
 JWD  C13  C08  single    1.480  0.020  1.480
 JWD  N14  C03  aromatic  1.355  0.020  1.355
 JWD  C03  C02  aromatic  1.411  0.020  1.411
 JWD  C01  C06  aromatic  1.416  0.020  1.416
 JWD  C02  C06  aromatic  1.373  0.020  1.373
 JWD  C06  C07  single    1.463  0.020  1.463
 JWD  C08  C07  aromatic  1.361  0.020  1.361
 JWD  C08  O09  aromatic  1.333  0.020  1.333
 JWD  C07  C11  aromatic  1.428  0.020  1.428
 JWD  O09  N10  aromatic  1.366  0.020  1.366
 JWD  C11  N10  aromatic  1.300  0.020  1.300
 JWD  C11  C12  single    1.487  0.020  1.487
 JWD  C01  H1   single    0.930  0.020  1.080
 JWD  C02  H2   single    0.930  0.020  1.080
 JWD  C12  H3   single    0.970  0.020  1.090
 JWD  C12  H4   single    0.970  0.020  1.090
 JWD  C12  H5   single    0.970  0.020  1.090
 JWD  C13  H6   single    0.970  0.020  1.090
 JWD  C13  H7   single    0.970  0.020  1.090
 JWD  C13  H8   single    0.970  0.020  1.090
 JWD  C15  H9   single    0.930  0.020  1.080
 JWD  C16  H10  single    0.930  0.020  1.080
 JWD  C17  H11  single    0.930  0.020  1.080
 JWD  C23  H12  single    0.970  0.020  1.090
 JWD  C23  H13  single    0.970  0.020  1.090
 JWD  C23  H14  single    0.970  0.020  1.090
 JWD  C24  H15  single    0.970  0.020  1.090
 JWD  C24  H16  single    0.970  0.020  1.090
 JWD  C24  H17  single    0.970  0.020  1.090

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
 JWD  H1   C01  C06  119.14  3.000
 JWD  H1   C01  C05  118.91  3.000
 JWD  C06  C01  C05  121.94  3.000
 JWD  H2   C02  C06  121.28  3.000
 JWD  H2   C02  C03  117.82  3.000
 JWD  C06  C02  C03  120.89  3.000
 JWD  N14  C03  C04  122.42  3.000
 JWD  N14  C03  C02  117.93  3.000
 JWD  C04  C03  C02  119.65  3.000
 JWD  C17  C04  C05  123.48  3.000
 JWD  C05  C04  C03  119.15  3.000
 JWD  C17  C04  C03  117.36  3.000
 JWD  C18  C05  C04  120.70  3.000
 JWD  C04  C05  C01  119.34  3.000
 JWD  C18  C05  C01  119.96  3.000
 JWD  C07  C06  C02  121.18  3.000
 JWD  C07  C06  C01  119.80  3.000
 JWD  C02  C06  C01  119.02  3.000
 JWD  C11  C07  C08  103.57  3.000
 JWD  C11  C07  C06  128.02  3.000
 JWD  C08  C07  C06  128.41  3.000
 JWD  C13  C08  O09  117.58  3.000
 JWD  O09  C08  C07  109.07  3.000
 JWD  C13  C08  C07  133.34  3.000
 JWD  N10  O09  C08  110.07  3.000
 JWD  C11  N10  O09  106.44  3.000
 JWD  C12  C11  N10  121.02  3.000
 JWD  C12  C11  C07  128.12  3.000
 JWD  N10  C11  C07  110.84  3.000
 JWD  H5   C12  H4   108.75  3.000
 JWD  H5   C12  H3   107.39  3.000
 JWD  H4   C12  H3   108.05  3.000
 JWD  H5   C12  C11  110.56  3.000
 JWD  H4   C12  C11  110.75  3.000
 JWD  H3   C12  C11  111.22  3.000
 JWD  H8   C13  H7   108.17  3.000
 JWD  H8   C13  H6   107.99  3.000
 JWD  H7   C13  H6   107.83  3.000
 JWD  H8   C13  C08  110.51  3.000
 JWD  H7   C13  C08  110.98  3.000
 JWD  H6   C13  C08  111.23  3.000
 JWD  C15  N14  C03  118.34  3.000
 JWD  H9   C15  C16  119.42  3.000
 JWD  H9   C15  N14  116.76  3.000
 JWD  C16  C15  N14  123.83  3.000
 JWD  H10  C16  C17  121.43  3.000
 JWD  H10  C16  C15  119.88  3.000
 JWD  C17  C16  C15  118.69  3.000
 JWD  H11  C17  C16  120.51  3.000
 JWD  H11  C17  C04  120.14  3.000
 JWD  C16  C17  C04  119.35  3.000
 JWD  C22  C18  C19  103.69  3.000
 JWD  C22  C18  C05  127.90  3.000
 JWD  C19  C18  C05  128.38  3.000
 JWD  C24  C19  O20  118.36  3.000
 JWD  O20  C19  C18  109.12  3.000
 JWD  C24  C19  C18  132.52  3.000
 JWD  N21  O20  C19  109.97  3.000
 JWD  C22  N21  O20  106.41  3.000
 JWD  C23  C22  N21  121.66  3.000
 JWD  C23  C22  C18  127.51  3.000
 JWD  N21  C22  C18  110.82  3.000
 JWD  H14  C23  H13  108.55  3.000
 JWD  H14  C23  H12  107.36  3.000
 JWD  H13  C23  H12  108.17  3.000
 JWD  H14  C23  C22  110.42  3.000
 JWD  H13  C23  C22  111.02  3.000
 JWD  H12  C23  C22  111.20  3.000
 JWD  H17  C24  H16  108.40  3.000
 JWD  H17  C24  H15  108.19  3.000
 JWD  H16  C24  H15  107.84  3.000
 JWD  H17  C24  C19  109.86  3.000
 JWD  H16  C24  C19  111.22  3.000
 JWD  H15  C24  C19  111.23  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
 JWD  CONST_03  C17  C04  C05  C01  180.00   0.0  0
 JWD  CONST_04  C03  C04  C05  C01    0.00   0.0  0
 JWD  CONST_05  C03  C02  C06  C01    0.00   0.0  0
 JWD  CONST_08  C17  C04  C03  C02  180.00   0.0  0
 JWD  CONST_09  C05  C04  C03  C02    0.00   0.0  0
 JWD  CONST_10  C15  N14  C03  C02  180.00   0.0  0
 JWD  CONST_11  C05  C01  C06  C02    0.00   0.0  0
 JWD  CONST_14  C16  C17  C04  C03    0.00   0.0  0
 JWD  CONST_15  C18  C05  C04  C03  180.00   0.0  0
 JWD  CONST_16  C16  C15  N14  C03    0.00   0.0  0
 JWD  CONST_17  C07  C06  C02  C03  180.00   0.0  0
 JWD  CONST_18  C15  C16  C17  C04    0.00   0.0  0
 JWD  CONST_21  C06  C01  C05  C04    0.00   0.0  0
 JWD  CONST_22  C15  N14  C03  C04    0.00   0.0  0
 JWD  CONST_23  C06  C02  C03  C04    0.00   0.0  0
 JWD  CONST_24  O20  C19  C18  C05  180.00   0.0  0
 JWD  CONST_25  N21  C22  C18  C05  180.00   0.0  0
 JWD  CONST_26  C16  C17  C04  C05  180.00   0.0  0
 JWD  CONST_27  N14  C03  C04  C05  180.00   0.0  0
 JWD  CONST_28  C07  C06  C01  C05  180.00   0.0  0
 JWD  CONST_29  C18  C05  C01  C06  180.00   0.0  0
 JWD  CONST_30  N14  C03  C02  C06  180.00   0.0  0
 JWD  CONST_31  O09  C08  C07  C06  180.00   0.0  0
 JWD  CONST_32  N10  C11  C07  C06  180.00   0.0  0
 JWD  CONST_33  N10  O09  C08  C07    0.00   0.0  0
 JWD  CONST_34  O09  N10  C11  C07    0.00   0.0  0
 JWD  CONST_35  N10  C11  C07  C08    0.00   0.0  0
 JWD  CONST_36  C11  N10  O09  C08    0.00   0.0  0
 JWD  CONST_37  C11  C07  C08  O09    0.00   0.0  0
 JWD  CONST_38  C17  C16  C15  N14    0.00   0.0  0
 JWD  CONST_39  C17  C04  C03  N14    0.00   0.0  0
 JWD  CONST_40  C18  C05  C04  C17    0.00   0.0  0
 JWD  CONST_41  N21  O20  C19  C18    0.00   0.0  0
 JWD  CONST_42  O20  N21  C22  C18    0.00   0.0  0
 JWD  CONST_43  C22  N21  O20  C19    0.00   0.0  0
 JWD  CONST_44  N21  C22  C18  C19    0.00   0.0  0
 JWD  CONST_45  C22  C18  C19  O20    0.00   0.0  0
 JWD  CONST_46  C24  C19  C18  C05    0.00   0.0  0
 JWD  CONST_47  C23  C22  C18  C05    0.00   0.0  0
 JWD  CONST_48  C13  C08  C07  C06    0.00   0.0  0
 JWD  CONST_49  C12  C11  C07  C06    0.00   0.0  0
 JWD  CONST_50  C12  C11  C07  C08  180.00   0.0  0
 JWD  CONST_51  C12  C11  N10  O09  180.00   0.0  0
 JWD  CONST_52  C13  C08  O09  N10  180.00   0.0  0
 JWD  CONST_53  C13  C08  C07  C11  180.00   0.0  0
 JWD  CONST_54  C23  C22  C18  C19  180.00   0.0  0
 JWD  CONST_55  C23  C22  N21  O20  180.00   0.0  0
 JWD  CONST_56  C24  C19  O20  N21  180.00   0.0  0
 JWD  CONST_57  C24  C19  C18  C22  180.00   0.0  0
 JWD  CONST_58  H2   C02  C06  C01  180.00   0.0  0
 JWD  CONST_59  H1   C01  C06  C02  180.00   0.0  0
 JWD  CONST_60  H11  C17  C04  C03  180.00   0.0  0
 JWD  CONST_61  H9   C15  N14  C03  180.00   0.0  0
 JWD  CONST_62  H10  C16  C17  C04  180.00   0.0  0
 JWD  Var_01    H6   C13  C08  C07  106.66  30.0  2
 JWD  Var_02    H3   C12  C11  C07   71.90  30.0  2
 JWD  Var_03    H15  C24  C19  C18  117.34  30.0  2
 JWD  Var_04    H12  C23  C22  C18   63.69  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
 JWD  plan-1  C06  0.020
 JWD  plan-1  C07  0.020
 JWD  plan-1  C08  0.020
 JWD  plan-1  O09  0.020
 JWD  plan-1  N10  0.020
 JWD  plan-1  C11  0.020
 JWD  plan-1  C12  0.020
 JWD  plan-1  C13  0.020
 JWD  plan-2  C05  0.020
 JWD  plan-2  C18  0.020
 JWD  plan-2  C19  0.020
 JWD  plan-2  O20  0.020
 JWD  plan-2  N21  0.020
 JWD  plan-2  C22  0.020
 JWD  plan-2  C23  0.020
 JWD  plan-2  C24  0.020
 JWD  plan-3  C01  0.020
 JWD  plan-3  C02  0.020
 JWD  plan-3  C03  0.020
 JWD  plan-3  C04  0.020
 JWD  plan-3  C05  0.020
 JWD  plan-3  C06  0.020
 JWD  plan-3  C07  0.020
 JWD  plan-3  N14  0.020
 JWD  plan-3  C15  0.020
 JWD  plan-3  C16  0.020
 JWD  plan-3  C17  0.020
 JWD  plan-3  C18  0.020
 JWD  plan-3  H1   0.020
 JWD  plan-3  H2   0.020
 JWD  plan-3  H9   0.020
 JWD  plan-3  H10  0.020
 JWD  plan-3  H11  0.020

