# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:46:21 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: [1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
#
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
 35E  35E  '[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol'  ligand  54  29  .  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_35E
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
 35E  O01  O  OH1   0  -0.674  -4.2568  -4.7524  -1.2555
 35E  C02  C  CH2   0  -0.127  -4.8367  -3.5494  -1.7099
 35E  C03  C  CH1   0  -0.284  -4.6969  -2.4798  -0.6425
 35E  C04  C  CH2   0  -0.429  -5.3795  -1.1917  -1.0976
 35E  C05  C  CH2   0  -0.290  -5.2130  -0.0665  -0.0858
 35E  N06  N  NT    0  -0.489  -3.7993   0.1559   0.1648
 35E  C07  C  CH2   0  -0.307  -3.1410  -1.0357   0.6964
 35E  C08  C  CH2   0  -0.416  -3.2407  -2.1838  -0.2926
 35E  C09  C  CR6   0   0.397  -3.4189   1.3935   0.6303
 35E  N10  N  N     0  -0.408  -4.3119   2.2175   1.1317
 35E  C11  C  CR16  0  -0.133  -3.9244   3.4367   1.5263
 35E  C12  C  CR16  0  -0.129  -2.6171   3.8356   1.4342
 35E  N13  N  N     0  -0.412  -1.6926   3.0258   0.8961
 35E  C14  C  CR6   0   0.453  -2.0711   1.8505   0.4888
 35E  O15  O  O2    0  -0.471  -1.2008   1.0392  -0.1199
 35E  C16  C  C     0  -0.040   0.0872   1.5514  -0.3774
 35E  C17  C  C     0  -0.272   1.0225   0.4608  -0.9218
 35E  N18  N  N     0  -0.494   1.8384   0.6273   0.2658
 35E  C19  C  C     0  -0.275   1.0251   1.6904   0.8364
 35E  C20  C  CR6   0   0.484   3.1482   0.3510   0.4153
 35E  C21  C  CR16  0  -0.386   3.8540   0.8880   1.5379
 35E  C22  C  CR16  0  -0.177   5.1714   0.5935   1.6726
 35E  C23  C  CR66  0   0.052   5.8165  -0.2376   0.7199
 35E  C24  C  CR16  0  -0.317   7.1791  -0.5836   0.8024
 35E  C25  C  CR16  0  -0.270   7.7505  -1.3943  -0.1455
 35E  C26  C  CR16  0  -0.258   6.9679  -1.8823  -1.2086
 35E  C27  C  CR16  0  -0.309   5.6386  -1.5583  -1.3112
 35E  C28  C  CR66  0   0.214   5.0253  -0.7247  -0.3493
 35E  N29  N  N     0  -0.513   3.7134  -0.4217  -0.4851
 35E  H1   H  HOH1  0   0.453  -4.3463  -5.4097  -1.9511
 35E  H2   H  HCH2  0   0.183  -4.3537  -3.1948  -2.6319
 35E  H3   H  HCH2  0   0.199  -5.9017  -3.6852  -1.9430
 35E  H4   H  HCH1  0   0.221  -5.2075  -2.8300   0.2649
 35E  H5   H  HCH2  0   0.220  -4.9563  -0.8716  -2.0556
 35E  H6   H  HCH2  0   0.236  -6.4468  -1.3622  -1.2599
 35E  H7   H  HCH2  0   0.250  -5.6572   0.8489  -0.4738
 35E  H8   H  HCH2  0   0.211  -5.7468  -0.3154   0.8424
 35E  H9   H  HCH2  0   0.262  -2.0992  -0.8273   0.9224
 35E  H10  H  HCH2  0   0.219  -3.6219  -1.3218   1.6432
 35E  H11  H  HCH2  0   0.238  -2.7554  -3.0627   0.1347
 35E  H12  H  HCH2  0   0.215  -2.6917  -1.9166  -1.2022
 35E  H13  H  HCR6  0   0.264  -4.6869   4.0939   1.9255
 35E  H14  H  HCR6  0   0.267  -2.2920   4.8126   1.7665
 35E  H15  H  H     0   0.274   0.0271   2.4487  -0.9945
 35E  H16  H  H     0   0.249   0.5716  -0.5287  -1.0283
 35E  H17  H  H     0   0.249   1.5290   0.7210  -1.8537
 35E  H18  H  H     0   0.251   1.5239   2.6600   0.9053
 35E  H19  H  H     0   0.256   0.5845   1.4471   1.8058
 35E  H20  H  HCR6  0   0.276   3.3445   1.5132   2.2591
 35E  H21  H  HCR6  0   0.268   5.7380   0.9889   2.5071
 35E  H22  H  HCR6  0   0.256   7.7701  -0.1983   1.6252
 35E  H23  H  HCR6  0   0.255   8.7972  -1.6598  -0.0794
 35E  H24  H  HCR6  0   0.257   7.4227  -2.5215  -1.9548
 35E  H25  H  HCR6  0   0.251   5.0371  -1.9350  -2.1292

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
 35E  C02  O01  single    1.411  0.020  1.411
 35E  C02  C03  single    1.518  0.020  1.518
 35E  C08  C03  single    1.527  0.020  1.527
 35E  C08  C07  single    1.519  0.020  1.519
 35E  C03  C04  single    1.527  0.020  1.527
 35E  C07  N06  single    1.461  0.020  1.461
 35E  C04  C05  single    1.522  0.020  1.522
 35E  N06  C05  single    1.453  0.020  1.453
 35E  N06  C09  single    1.376  0.020  1.376
 35E  N10  C09  aromatic  1.315  0.020  1.315
 35E  N10  C11  aromatic  1.339  0.020  1.339
 35E  C09  C14  aromatic  1.430  0.020  1.430
 35E  C11  C12  aromatic  1.370  0.020  1.370
 35E  C14  O15  single    1.336  0.020  1.336
 35E  C14  N13  aromatic  1.300  0.020  1.300
 35E  O15  C16  single    1.410  0.020  1.410
 35E  C12  N13  aromatic  1.342  0.020  1.342
 35E  C16  C17  single    1.536  0.020  1.536
 35E  C16  C19  single    1.540  0.020  1.540
 35E  C17  N18  single    1.450  0.020  1.450
 35E  C19  N18  single    1.455  0.020  1.455
 35E  N18  C20  single    1.347  0.020  1.347
 35E  N29  C20  aromatic  1.314  0.020  1.314
 35E  N29  C28  aromatic  1.353  0.020  1.353
 35E  C20  C21  aromatic  1.431  0.020  1.431
 35E  C27  C28  aromatic  1.413  0.020  1.413
 35E  C27  C26  aromatic  1.372  0.020  1.372
 35E  C28  C23  aromatic  1.416  0.020  1.416
 35E  C21  C22  aromatic  1.357  0.020  1.357
 35E  C26  C25  aromatic  1.407  0.020  1.407
 35E  C23  C22  aromatic  1.419  0.020  1.419
 35E  C23  C24  aromatic  1.408  0.020  1.408
 35E  C25  C24  aromatic  1.372  0.020  1.372
 35E  O01  H1   single    0.850  0.020  0.980
 35E  C02  H2   single    0.970  0.020  1.090
 35E  C02  H3   single    0.970  0.020  1.090
 35E  C03  H4   single    0.970  0.020  1.090
 35E  C04  H5   single    0.970  0.020  1.090
 35E  C04  H6   single    0.970  0.020  1.090
 35E  C05  H7   single    0.970  0.020  1.090
 35E  C05  H8   single    0.970  0.020  1.090
 35E  C07  H9   single    0.970  0.020  1.090
 35E  C07  H10  single    0.970  0.020  1.090
 35E  C08  H11  single    0.970  0.020  1.090
 35E  C08  H12  single    0.970  0.020  1.090
 35E  C11  H13  single    0.930  0.020  1.080
 35E  C12  H14  single    0.930  0.020  1.080
 35E  C16  H15  single    0.970  0.020  1.090
 35E  C17  H16  single    0.970  0.020  1.090
 35E  C17  H17  single    0.970  0.020  1.090
 35E  C19  H18  single    0.970  0.020  1.090
 35E  C19  H19  single    0.970  0.020  1.090
 35E  C21  H20  single    0.930  0.020  1.080
 35E  C22  H21  single    0.930  0.020  1.080
 35E  C24  H22  single    0.930  0.020  1.080
 35E  C25  H23  single    0.930  0.020  1.080
 35E  C26  H24  single    0.930  0.020  1.080
 35E  C27  H25  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
 35E  H1   O01  C02  108.16  3.000
 35E  H3   C02  H2   106.72  3.000
 35E  H3   C02  C03  109.01  3.000
 35E  H2   C02  C03  108.78  3.000
 35E  H3   C02  O01  111.19  3.000
 35E  H2   C02  O01  111.38  3.000
 35E  C03  C02  O01  109.67  3.000
 35E  H4   C03  C08  108.41  3.000
 35E  H4   C03  C04  107.90  3.000
 35E  C08  C03  C04  109.33  3.000
 35E  H4   C03  C02  108.27  3.000
 35E  C04  C03  C02  110.11  3.000
 35E  C08  C03  C02  112.69  3.000
 35E  H6   C04  H5   107.03  3.000
 35E  H6   C04  C05  108.71  3.000
 35E  H5   C04  C05  108.86  3.000
 35E  H6   C04  C03  110.43  3.000
 35E  H5   C04  C03  109.54  3.000
 35E  C05  C04  C03  112.12  3.000
 35E  H8   C05  H7   107.04  3.000
 35E  H8   C05  N06  111.19  3.000
 35E  H7   C05  N06  109.25  3.000
 35E  H8   C05  C04  109.92  3.000
 35E  H7   C05  C04  109.87  3.000
 35E  N06  C05  C04  109.52  3.000
 35E  C09  N06  C07  119.07  3.000
 35E  C09  N06  C05  117.71  3.000
 35E  C07  N06  C05  112.10  3.000
 35E  H10  C07  H9   106.86  3.000
 35E  H10  C07  C08  109.59  3.000
 35E  H9   C07  C08  110.09  3.000
 35E  H10  C07  N06  109.16  3.000
 35E  H9   C07  N06  110.57  3.000
 35E  C08  C07  N06  110.48  3.000
 35E  H12  C08  H11  107.38  3.000
 35E  H12  C08  C07  108.87  3.000
 35E  H11  C08  C07  108.95  3.000
 35E  H12  C08  C03  109.58  3.000
 35E  H11  C08  C03  110.96  3.000
 35E  C07  C08  C03  111.01  3.000
 35E  C14  C09  N10  118.53  3.000
 35E  C14  C09  N06  120.96  3.000
 35E  N10  C09  N06  120.34  3.000
 35E  C11  N10  C09  119.12  3.000
 35E  H13  C11  C12  121.33  3.000
 35E  H13  C11  N10  117.22  3.000
 35E  C12  C11  N10  121.44  3.000
 35E  H14  C12  N13  117.46  3.000
 35E  H14  C12  C11  121.94  3.000
 35E  N13  C12  C11  120.58  3.000
 35E  C14  N13  C12  118.08  3.000
 35E  O15  C14  N13  120.12  3.000
 35E  N13  C14  C09  122.15  3.000
 35E  O15  C14  C09  117.70  3.000
 35E  C16  O15  C14  117.24  3.000
 35E  H15  C16  C19  113.90  3.000
 35E  H15  C16  C17  114.65  3.000
 35E  C19  C16  C17   88.43  3.000
 35E  H15  C16  O15  110.61  3.000
 35E  C19  C16  O15  116.43  3.000
 35E  C17  C16  O15  111.29  3.000
 35E  H17  C17  H16  108.91  3.000
 35E  H17  C17  N18  114.23  3.000
 35E  H16  C17  N18  114.58  3.000
 35E  H17  C17  C16  114.55  3.000
 35E  H16  C17  C16  115.22  3.000
 35E  N18  C17  C16   88.33  3.000
 35E  C20  N18  C19  130.53  3.000
 35E  C20  N18  C17  127.90  3.000
 35E  C19  N18  C17   95.20  3.000
 35E  H19  C19  H18  109.01  3.000
 35E  H19  C19  N18  114.26  3.000
 35E  H18  C19  N18  114.71  3.000
 35E  H19  C19  C16  115.70  3.000
 35E  H18  C19  C16  114.07  3.000
 35E  N18  C19  C16   88.02  3.000
 35E  N29  C20  C21  123.10  3.000
 35E  C21  C20  N18  119.33  3.000
 35E  N29  C20  N18  117.57  3.000
 35E  H20  C21  C22  121.10  3.000
 35E  H20  C21  C20  120.51  3.000
 35E  C22  C21  C20  118.39  3.000
 35E  H21  C22  C23  119.54  3.000
 35E  H21  C22  C21  120.34  3.000
 35E  C23  C22  C21  120.12  3.000
 35E  C28  C23  C24  120.01  3.000
 35E  C24  C23  C22  122.98  3.000
 35E  C28  C23  C22  117.01  3.000
 35E  H22  C24  C25  120.49  3.000
 35E  H22  C24  C23  119.00  3.000
 35E  C25  C24  C23  120.51  3.000
 35E  H23  C25  C26  119.94  3.000
 35E  H23  C25  C24  120.38  3.000
 35E  C26  C25  C24  119.68  3.000
 35E  H24  C26  C27  119.66  3.000
 35E  H24  C26  C25  119.45  3.000
 35E  C27  C26  C25  120.89  3.000
 35E  H25  C27  C28  118.58  3.000
 35E  H25  C27  C26  120.83  3.000
 35E  C28  C27  C26  120.59  3.000
 35E  N29  C28  C27  118.98  3.000
 35E  C27  C28  C23  118.32  3.000
 35E  N29  C28  C23  122.70  3.000
 35E  C28  N29  C20  118.67  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
 35E  CONST_01  C12  C11  N10  C09    0.00   0.0  0
 35E  CONST_02  C12  N13  C14  C09    0.00   0.0  0
 35E  CONST_03  N13  C14  C09  N10    0.00   0.0  0
 35E  CONST_04  N13  C12  C11  N10    0.00   0.0  0
 35E  CONST_05  C14  C09  N10  C11    0.00   0.0  0
 35E  CONST_06  C14  N13  C12  C11    0.00   0.0  0
 35E  CONST_07  C27  C28  N29  C20  180.00   0.0  0
 35E  CONST_08  C23  C28  N29  C20    0.00   0.0  0
 35E  CONST_09  C23  C22  C21  C20    0.00   0.0  0
 35E  CONST_10  C28  N29  C20  C21    0.00   0.0  0
 35E  CONST_11  C28  C23  C22  C21    0.00   0.0  0
 35E  CONST_12  C24  C23  C22  C21  180.00   0.0  0
 35E  CONST_13  N29  C20  C21  C22    0.00   0.0  0
 35E  CONST_14  N29  C28  C23  C22    0.00   0.0  0
 35E  CONST_15  C27  C28  C23  C22  180.00   0.0  0
 35E  CONST_16  C25  C24  C23  C22  180.00   0.0  0
 35E  CONST_17  C26  C27  C28  C23    0.00   0.0  0
 35E  CONST_18  C26  C25  C24  C23    0.00   0.0  0
 35E  CONST_19  N29  C28  C23  C24  180.00   0.0  0
 35E  CONST_20  C27  C28  C23  C24    0.00   0.0  0
 35E  CONST_21  C27  C26  C25  C24    0.00   0.0  0
 35E  CONST_22  C28  C27  C26  C25    0.00   0.0  0
 35E  CONST_23  C28  C23  C24  C25    0.00   0.0  0
 35E  CONST_24  N29  C28  C27  C26  180.00   0.0  0
 35E  CONST_25  C11  N10  C09  N06  180.00   0.0  0
 35E  CONST_26  N13  C14  C09  N06  180.00   0.0  0
 35E  CONST_27  C28  N29  C20  N18  180.00   0.0  0
 35E  CONST_28  C22  C21  C20  N18  180.00   0.0  0
 35E  CONST_29  O15  C14  C09  N06    0.00   0.0  0
 35E  CONST_30  O15  C14  C09  N10  180.00   0.0  0
 35E  CONST_31  O15  C14  N13  C12  180.00   0.0  0
 35E  CONST_32  H13  C11  N10  C09  180.00   0.0  0
 35E  CONST_33  H14  C12  C11  N10  180.00   0.0  0
 35E  CONST_34  H20  C21  C20  N18    0.00   0.0  0
 35E  CONST_35  H21  C22  C21  C20  180.00   0.0  0
 35E  CONST_36  H22  C24  C23  C22    0.00   0.0  0
 35E  CONST_37  H25  C27  C28  C23  180.00   0.0  0
 35E  CONST_38  H23  C25  C24  C23  180.00   0.0  0
 35E  CONST_39  H24  C26  C25  C24  180.00   0.0  0
 35E  Var_01    N06  C07  C08  C03  -56.68  30.0  1
 35E  Var_02    N06  C05  C04  C03   56.41  30.0  1
 35E  Var_03    C07  N06  C05  C04  -59.94  30.0  1
 35E  Var_04    C08  C07  N06  C05   60.78  30.0  1
 35E  Var_05    N10  C09  N06  C05   16.07  30.0  2
 35E  Var_06    C19  N18  C17  C16   -1.36  30.0  1
 35E  Var_07    N29  C20  N18  C17  -16.45  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 35E  chir_01  C03  C02  C08  C04  negativ
 35E  chir_02  C16  O15  C17  C19  positiv

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
 35E  plan-1  N06  0.020
 35E  plan-1  C09  0.020
 35E  plan-1  N10  0.020
 35E  plan-1  C11  0.020
 35E  plan-1  C12  0.020
 35E  plan-1  N13  0.020
 35E  plan-1  C14  0.020
 35E  plan-1  O15  0.020
 35E  plan-1  H13  0.020
 35E  plan-1  H14  0.020
 35E  plan-2  N18  0.020
 35E  plan-2  C20  0.020
 35E  plan-2  C21  0.020
 35E  plan-2  C22  0.020
 35E  plan-2  C23  0.020
 35E  plan-2  C24  0.020
 35E  plan-2  C25  0.020
 35E  plan-2  C26  0.020
 35E  plan-2  C27  0.020
 35E  plan-2  C28  0.020
 35E  plan-2  N29  0.020
 35E  plan-2  H20  0.020
 35E  plan-2  H21  0.020
 35E  plan-2  H22  0.020
 35E  plan-2  H23  0.020
 35E  plan-2  H24  0.020
 35E  plan-2  H25  0.020

