# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:08:54 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3
#
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
 61W  61W  5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine  ligand  43  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61W
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
 61W  C10  C  CR5   0   0.508   0.3100   0.0036  -0.1463
 61W  C11  C  CR15  0  -0.560  -0.8852   0.1113  -0.7868
 61W  C12  C  CR5   0   0.265  -1.8386  -0.2272   0.2056
 61W  C15  C  CR6   0   0.037  -3.2974  -0.2851   0.0804
 61W  C16  C  CR16  0  -0.270  -4.0946  -0.7037   1.1468
 61W  C17  C  CR16  0  -0.280  -5.4713  -0.7578   1.0177
 61W  C18  C  CR6   0   0.090  -6.1017  -0.3974  -0.1731
 61W  C19  C  CR16  0  -0.278  -5.3009   0.0177  -1.2338
 61W  C20  C  CR16  0  -0.308  -3.9212   0.0746  -1.1118
 61W  C21  C  CH3   0  -0.722  -7.5956  -0.4342  -0.2981
 61W  C01  C  CH3   0  -0.663   7.3967  -1.4213   1.3126
 61W  C02  C  CH2   0  -0.447   6.4264  -0.9945   0.2190
 61W  N04  N  NT    0  -0.434   4.0725  -0.2670  -0.1936
 61W  C05  C  CH2   0  -0.304   4.3476   0.9299  -0.9654
 61W  C06  C  CH2   0  -0.471   3.3972   1.0069  -2.1489
 61W  C07  C  C1    0  -0.280   1.9932   0.7317  -1.7334
 61W  C08  C  C     0  -0.050   1.6946   0.2021  -0.5439
 61W  C09  C  CH2   0  -0.289   2.7703  -0.1913   0.4339
 61W  N13  N  N     0  -0.182  -1.2484  -0.5109   1.3374
 61W  O14  O  O     0  -0.350   0.0844  -0.3690   1.1189
 61W  H1   H  HCR5  0   0.279  -1.0605   0.3806  -1.8141
 61W  H2   H  HCR6  0   0.256  -3.6382  -0.9968   2.0832
 61W  H3   H  HCR6  0   0.253  -6.0664  -1.0917   1.8592
 61W  H4   H  HCR6  0   0.254  -5.7593   0.3024  -2.1731
 61W  H5   H  HCR6  0   0.252  -3.3359   0.4028  -1.9613
 61W  H6   H  HCH3  0   0.252  -8.0334   0.5251  -0.0134
 61W  H7   H  HCH3  0   0.246  -7.9067  -0.6410  -1.3216
 61W  H8   H  HCH3  0   0.246  -8.0322  -1.1936   0.3497
 61W  H9   H  HCH3  0   0.219   7.5683  -0.6140   2.0275
 61W  H10  H  HCH3  0   0.219   7.0159  -2.2791   1.8698
 61W  H11  H  HCH3  0   0.232   8.3640  -1.7015   0.8957
 61W  H12  H  HCH2  0   0.223   6.8764  -0.1818  -0.3557
 61W  H13  H  HCH2  0   0.219   6.2623  -1.8182  -0.4810
 61W  H14  H  HCH2  0   0.224   4.7062  -1.3893   1.4137
 61W  H15  H  HCH2  0   0.188   5.2400   0.2808   1.4931
 61W  H17  H  HCH2  0   0.201   4.2550   1.8409  -0.3490
 61W  H18  H  HCH2  0   0.248   5.3734   0.9029  -1.3317
 61W  H19  H  HCH2  0   0.249   3.4538   1.9941  -2.6142
 61W  H20  H  HCH2  0   0.251   3.6952   0.2930  -2.9244
 61W  H21  H  H     0   0.255   1.2035   0.9914  -2.4303
 61W  H24  H  HCH2  0   0.254   2.5381  -1.1722   0.8588
 61W  H25  H  HCH2  0   0.216   2.7605   0.5195   1.2810
 61W  C03  C  CH2   0  -0.246   5.0871  -0.5664   0.8016

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
 61W  C01  C02  single    1.523  0.020  1.523
 61W  C02  C03  single    1.522  0.020  1.522
 61W  C05  C06  single    1.520  0.020  1.520
 61W  C05  N04  single    1.451  0.020  1.451
 61W  C03  N04  single    1.452  0.020  1.452
 61W  C06  C07  single    1.490  0.020  1.490
 61W  N04  C09  single    1.447  0.020  1.447
 61W  C07  C08  double    1.336  0.020  1.336
 61W  C09  C08  single    1.506  0.020  1.506
 61W  C08  C10  single    1.454  0.020  1.454
 61W  C10  C11  aromatic  1.360  0.020  1.360
 61W  C10  O14  aromatic  1.338  0.020  1.338
 61W  C11  C12  aromatic  1.417  0.020  1.417
 61W  O14  N13  aromatic  1.358  0.020  1.358
 61W  N13  C12  aromatic  1.308  0.020  1.308
 61W  C12  C15  single    1.465  0.020  1.465
 61W  C15  C16  aromatic  1.396  0.020  1.396
 61W  C15  C20  aromatic  1.393  0.020  1.393
 61W  C16  C17  aromatic  1.384  0.020  1.384
 61W  C20  C19  aromatic  1.386  0.020  1.386
 61W  C17  C18  aromatic  1.395  0.020  1.395
 61W  C19  C18  aromatic  1.392  0.020  1.392
 61W  C18  C21  single    1.500  0.020  1.500
 61W  C11  H1   single    0.930  0.020  1.080
 61W  C16  H2   single    0.930  0.020  1.080
 61W  C17  H3   single    0.930  0.020  1.080
 61W  C19  H4   single    0.930  0.020  1.080
 61W  C20  H5   single    0.930  0.020  1.080
 61W  C21  H6   single    0.970  0.020  1.090
 61W  C21  H7   single    0.970  0.020  1.090
 61W  C21  H8   single    0.970  0.020  1.090
 61W  C01  H9   single    0.970  0.020  1.090
 61W  C01  H10  single    0.970  0.020  1.090
 61W  C01  H11  single    0.970  0.020  1.090
 61W  C02  H12  single    0.970  0.020  1.090
 61W  C02  H13  single    0.970  0.020  1.090
 61W  C03  H14  single    0.970  0.020  1.090
 61W  C03  H15  single    0.970  0.020  1.090
 61W  C05  H17  single    0.970  0.020  1.090
 61W  C05  H18  single    0.970  0.020  1.090
 61W  C06  H19  single    0.970  0.020  1.090
 61W  C06  H20  single    0.970  0.020  1.090
 61W  C07  H21  single    0.930  0.020  1.080
 61W  C09  H24  single    0.970  0.020  1.090
 61W  C09  H25  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
 61W  O14  C10  C08  117.20  3.000
 61W  O14  C10  C11  108.61  3.000
 61W  C08  C10  C11  134.19  3.000
 61W  H1   C11  C12  128.21  3.000
 61W  H1   C11  C10  127.76  3.000
 61W  C12  C11  C10  104.03  3.000
 61W  N13  C12  C15  120.98  3.000
 61W  C15  C12  C11  128.27  3.000
 61W  N13  C12  C11  110.75  3.000
 61W  C20  C15  C16  118.40  3.000
 61W  C20  C15  C12  120.58  3.000
 61W  C16  C15  C12  121.01  3.000
 61W  H2   C16  C17  119.32  3.000
 61W  H2   C16  C15  120.10  3.000
 61W  C17  C16  C15  120.58  3.000
 61W  H3   C17  C18  119.64  3.000
 61W  H3   C17  C16  119.08  3.000
 61W  C18  C17  C16  121.28  3.000
 61W  C21  C18  C19  121.11  3.000
 61W  C21  C18  C17  121.01  3.000
 61W  C19  C18  C17  117.87  3.000
 61W  H4   C19  C20  119.13  3.000
 61W  H4   C19  C18  119.70  3.000
 61W  C20  C19  C18  121.17  3.000
 61W  H5   C20  C19  118.78  3.000
 61W  H5   C20  C15  120.52  3.000
 61W  C19  C20  C15  120.70  3.000
 61W  H8   C21  H7   108.17  3.000
 61W  H8   C21  H6   107.25  3.000
 61W  H7   C21  H6   107.29  3.000
 61W  H8   C21  C18  111.51  3.000
 61W  H7   C21  C18  111.56  3.000
 61W  H6   C21  C18  110.86  3.000
 61W  H11  C01  H10  107.62  3.000
 61W  H11  C01  H9   107.52  3.000
 61W  H10  C01  H9   107.56  3.000
 61W  H11  C01  C02  111.28  3.000
 61W  H10  C01  C02  111.38  3.000
 61W  H9   C01  C02  111.29  3.000
 61W  H13  C02  H12  106.59  3.000
 61W  H13  C02  C03  108.96  3.000
 61W  H12  C02  C03  110.77  3.000
 61W  H13  C02  C01  110.14  3.000
 61W  H12  C02  C01  108.89  3.000
 61W  C03  C02  C01  111.39  3.000
 61W  C09  N04  C05  110.98  3.000
 61W  C09  N04  C03  110.01  3.000
 61W  C05  N04  C03  113.72  3.000
 61W  H18  C05  H17  106.69  3.000
 61W  H18  C05  C06  109.16  3.000
 61W  H17  C05  C06  109.92  3.000
 61W  H18  C05  N04  109.69  3.000
 61W  H17  C05  N04  111.59  3.000
 61W  C06  C05  N04  109.73  3.000
 61W  H20  C06  H19  105.86  3.000
 61W  H20  C06  C07  109.48  3.000
 61W  H19  C06  C07  109.54  3.000
 61W  H20  C06  C05  110.38  3.000
 61W  H19  C06  C05  110.17  3.000
 61W  C07  C06  C05  111.27  3.000
 61W  H21  C07  C08  120.28  3.000
 61W  H21  C07  C06  117.55  3.000
 61W  C08  C07  C06  122.16  3.000
 61W  C09  C08  C07  121.47  3.000
 61W  C09  C08  C10  117.84  3.000
 61W  C07  C08  C10  120.69  3.000
 61W  H25  C09  H24  106.08  3.000
 61W  H25  C09  C08  108.85  3.000
 61W  H24  C09  C08  109.56  3.000
 61W  H25  C09  N04  111.94  3.000
 61W  H24  C09  N04  108.21  3.000
 61W  C08  C09  N04  112.01  3.000
 61W  O14  N13  C12  106.32  3.000
 61W  N13  O14  C10  110.29  3.000
 61W  H15  C03  H14  105.96  3.000
 61W  H15  C03  N04  111.57  3.000
 61W  H14  C03  N04  107.17  3.000
 61W  H15  C03  C02  109.49  3.000
 61W  H14  C03  C02  108.00  3.000
 61W  N04  C03  C02  114.23  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
 61W  CONST_01  N13  C12  C11  C10     0.00   0.0  0
 61W  CONST_02  C15  C12  C11  C10   180.00   0.0  0
 61W  CONST_03  C12  N13  O14  C10     0.00   0.0  0
 61W  CONST_04  N13  O14  C10  C11     0.00   0.0  0
 61W  CONST_05  O14  N13  C12  C11     0.00   0.0  0
 61W  CONST_06  C16  C15  C12  C11   180.00   0.0  0
 61W  CONST_07  C20  C15  C12  C11     0.00   0.0  0
 61W  CONST_08  O14  C10  C11  C12     0.00   0.0  0
 61W  CONST_09  C17  C16  C15  C12   180.00   0.0  0
 61W  CONST_10  C19  C20  C15  C12   180.00   0.0  0
 61W  CONST_11  O14  N13  C12  C15   180.00   0.0  0
 61W  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 61W  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 61W  CONST_14  N13  C12  C15  C16     0.00   0.0  0
 61W  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 61W  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 61W  CONST_17  C20  C15  C16  C17     0.00   0.0  0
 61W  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 61W  CONST_19  N13  C12  C15  C20   180.00   0.0  0
 61W  CONST_20  C08  C10  C11  C12   180.00   0.0  0
 61W  CONST_21  N13  O14  C10  C08   180.00   0.0  0
 61W  CONST_22  C21  C18  C17  C16   180.00   0.0  0
 61W  CONST_23  C21  C18  C19  C20   180.00   0.0  0
 61W  CONST_24  H2   C16  C15  C12     0.00   0.0  0
 61W  CONST_25  H5   C20  C15  C12     0.00   0.0  0
 61W  CONST_26  H1   C11  C12  C15     0.00   0.0  0
 61W  CONST_27  H3   C17  C16  C15   180.00   0.0  0
 61W  CONST_28  H4   C19  C20  C15   180.00   0.0  0
 61W  Var_01    C06  C07  C08  C10   177.15  30.0  1
 61W  Var_02    N04  C09  C08  C10   165.29  30.0  1
 61W  Var_03    C07  C08  C10  C11     8.35  30.0  2
 61W  Var_04    C07  C06  C05  N04    46.66  30.0  1
 61W  Var_05    C08  C07  C06  C05   -13.62  30.0  1
 61W  Var_06    C08  C09  N04  C05    49.71  30.0  1
 61W  Var_07    C09  N04  C05  C06   -66.64  30.0  1
 61W  Var_08    C05  N04  C03  C02   -68.68  30.0  3
 61W  Var_09    H6   C21  C18  C17    90.16  30.0  2
 61W  Var_10    N04  C03  C02  C01  -174.48  30.0  3
 61W  Var_11    H9   C01  C02  C03   -58.55  30.0  3

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
 61W  plan-1  C10  0.020
 61W  plan-1  C11  0.020
 61W  plan-1  C12  0.020
 61W  plan-1  C15  0.020
 61W  plan-1  C08  0.020
 61W  plan-1  N13  0.020
 61W  plan-1  O14  0.020
 61W  plan-1  H1   0.020
 61W  plan-2  C12  0.020
 61W  plan-2  C15  0.020
 61W  plan-2  C16  0.020
 61W  plan-2  C17  0.020
 61W  plan-2  C18  0.020
 61W  plan-2  C19  0.020
 61W  plan-2  C20  0.020
 61W  plan-2  C21  0.020
 61W  plan-2  H2   0.020
 61W  plan-2  H3   0.020
 61W  plan-2  H4   0.020
 61W  plan-2  H5   0.020

