# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:27:59 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(6-morpholin-4-ylpyridin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)c2cccc(n2)N3CCOCC3
#
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
 G5T  G5T  3-(6-morpholin-4-ylpyridin-2-yl)phenol  ligand  35  19  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5T
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
 G5T  C10  C  CR16  0  -0.144  -0.4471   3.1571   0.0492
 G5T  C15  C  CH2   0  -0.319  -3.7860   0.5302   0.4290
 G5T  C02  C  CR6   0   0.381   3.4610  -1.5279  -0.4655
 G5T  C03  C  CR16  0  -0.391   4.6488  -0.8668  -0.1632
 G5T  C04  C  CR16  0  -0.226   4.6074   0.4709   0.2006
 G5T  C05  C  CR16  0  -0.353   3.4054   1.1575   0.2598
 G5T  C06  C  CR6   0   0.085   2.2121   0.5011  -0.0497
 G5T  C07  C  CR16  0  -0.389   2.2510  -0.8452  -0.4048
 G5T  C08  C  CR6   0   0.238   0.9075   1.2058  -0.0000
 G5T  C09  C  CR16  0  -0.381   0.8211   2.5920  -0.0195
 G5T  C11  C  CR16  0  -0.410  -1.5692   2.3609   0.1173
 G5T  C12  C  CR6   0   0.537  -1.3917   0.9623   0.0964
 G5T  N13  N  N     0  -0.505  -0.1737   0.4327   0.0540
 G5T  N14  N  NT    0  -0.517  -2.4466   0.0841   0.0968
 G5T  C16  C  CH2   0  -0.184  -4.8163  -0.4335  -0.1330
 G5T  O17  O  O2    0  -0.482  -4.5853  -1.7594   0.2777
 G5T  C18  C  CH2   0  -0.192  -3.3094  -2.1826  -0.1465
 G5T  C19  C  CH2   0  -0.318  -2.2069  -1.3132   0.4227
 G5T  H26  H  HCR6  0   0.267  -0.5586   4.2338   0.0500
 G5T  H29  H  HCH2  0   0.231  -3.9104   0.6275   1.5164
 G5T  H28  H  HCH2  0   0.260  -3.9900   1.5042  -0.0124
 G5T  H20  H  HOH1  0   0.474   4.3180  -3.1927  -0.8448
 G5T  H21  H  HCR6  0   0.272   5.5969  -1.3906  -0.2093
 G5T  H22  H  HCR6  0   0.262   5.5295   0.9816   0.4457
 G5T  H23  H  HCR6  0   0.249   3.4052   2.1948   0.5646
 G5T  H24  H  HCR6  0   0.266   1.3308  -1.3646  -0.6392
 G5T  H25  H  HCR6  0   0.259   1.6959   3.2213  -0.0902
 G5T  H27  H  HCR6  0   0.270  -2.5441   2.8184   0.1857
 G5T  H31  H  HCH2  0   0.245  -5.8085  -0.1449   0.2157
 G5T  H30  H  HCH2  0   0.206  -4.8091  -0.3641  -1.2300
 G5T  H32  H  HCH2  0   0.243  -3.1728  -3.2111   0.1906
 G5T  H33  H  HCH2  0   0.205  -3.2498  -2.1756  -1.2441
 G5T  H34  H  HCH2  0   0.273  -1.2559  -1.6298   0.0027
 G5T  H35  H  HCH2  0   0.224  -2.1463  -1.4486   1.5115
 G5T  O01  O  OH1   0  -0.634   3.4263  -2.8280  -0.8229

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
 G5T  C04  C05  aromatic  1.386  0.020  1.386
 G5T  C04  C03  aromatic  1.387  0.020  1.387
 G5T  C05  C06  aromatic  1.397  0.020  1.397
 G5T  C09  C10  aromatic  1.390  0.020  1.390
 G5T  C09  C08  aromatic  1.389  0.020  1.389
 G5T  C10  C11  aromatic  1.378  0.020  1.378
 G5T  C03  C02  aromatic  1.393  0.020  1.393
 G5T  C06  C08  single    1.484  0.020  1.484
 G5T  C06  C07  aromatic  1.393  0.020  1.393
 G5T  C08  N13  aromatic  1.330  0.020  1.330
 G5T  C11  C12  aromatic  1.410  0.020  1.410
 G5T  N13  C12  aromatic  1.329  0.020  1.329
 G5T  C12  N14  single    1.373  0.020  1.373
 G5T  C02  C07  aromatic  1.391  0.020  1.391
 G5T  C02  O01  single    1.349  0.020  1.349
 G5T  N14  C19  single    1.455  0.020  1.455
 G5T  N14  C15  single    1.450  0.020  1.450
 G5T  C19  C18  single    1.515  0.020  1.515
 G5T  C15  C16  single    1.519  0.020  1.519
 G5T  C18  O17  single    1.410  0.020  1.410
 G5T  O17  C16  single    1.407  0.020  1.407
 G5T  C10  H26  single    0.930  0.020  1.080
 G5T  C15  H29  single    0.970  0.020  1.090
 G5T  C15  H28  single    0.970  0.020  1.090
 G5T  O01  H20  single    0.850  0.020  0.980
 G5T  C03  H21  single    0.930  0.020  1.080
 G5T  C04  H22  single    0.930  0.020  1.080
 G5T  C05  H23  single    0.930  0.020  1.080
 G5T  C07  H24  single    0.930  0.020  1.080
 G5T  C09  H25  single    0.930  0.020  1.080
 G5T  C11  H27  single    0.930  0.020  1.080
 G5T  C16  H31  single    0.970  0.020  1.090
 G5T  C16  H30  single    0.970  0.020  1.090
 G5T  C18  H32  single    0.970  0.020  1.090
 G5T  C18  H33  single    0.970  0.020  1.090
 G5T  C19  H34  single    0.970  0.020  1.090
 G5T  C19  H35  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
 G5T  H26  C10  C11  119.40  3.000
 G5T  H26  C10  C09  119.90  3.000
 G5T  C11  C10  C09  120.70  3.000
 G5T  H28  C15  H29  107.50  3.000
 G5T  H28  C15  C16  106.90  3.000
 G5T  H29  C15  C16  110.22  3.000
 G5T  H28  C15  N14  110.81  3.000
 G5T  H29  C15  N14  111.01  3.000
 G5T  C16  C15  N14  110.28  3.000
 G5T  C07  C02  C03  119.97  3.000
 G5T  C07  C02  O01  117.54  3.000
 G5T  C03  C02  O01  122.48  3.000
 G5T  H21  C03  C04  120.21  3.000
 G5T  H21  C03  C02  120.49  3.000
 G5T  C04  C03  C02  119.30  3.000
 G5T  H22  C04  C05  119.71  3.000
 G5T  H22  C04  C03  119.29  3.000
 G5T  C05  C04  C03  121.00  3.000
 G5T  H23  C05  C06  120.88  3.000
 G5T  H23  C05  C04  119.19  3.000
 G5T  C06  C05  C04  119.92  3.000
 G5T  C08  C06  C07  119.49  3.000
 G5T  C07  C06  C05  119.14  3.000
 G5T  C08  C06  C05  121.38  3.000
 G5T  H24  C07  C06  119.69  3.000
 G5T  H24  C07  C02  119.65  3.000
 G5T  C06  C07  C02  120.66  3.000
 G5T  N13  C08  C09  122.00  3.000
 G5T  N13  C08  C06  116.10  3.000
 G5T  C09  C08  C06  121.89  3.000
 G5T  H25  C09  C08  122.14  3.000
 G5T  H25  C09  C10  120.36  3.000
 G5T  C08  C09  C10  117.50  3.000
 G5T  H27  C11  C12  122.35  3.000
 G5T  H27  C11  C10  119.61  3.000
 G5T  C12  C11  C10  118.04  3.000
 G5T  N14  C12  N13  116.71  3.000
 G5T  N14  C12  C11  122.55  3.000
 G5T  N13  C12  C11  120.74  3.000
 G5T  C12  N13  C08  120.98  3.000
 G5T  C19  N14  C12  119.21  3.000
 G5T  C19  N14  C15  113.35  3.000
 G5T  C12  N14  C15  120.86  3.000
 G5T  H30  C16  H31  107.96  3.000
 G5T  H30  C16  O17  110.47  3.000
 G5T  H31  C16  O17  107.78  3.000
 G5T  H30  C16  C15  108.96  3.000
 G5T  H31  C16  C15  109.33  3.000
 G5T  O17  C16  C15  112.24  3.000
 G5T  C18  O17  C16  110.10  3.000
 G5T  H33  C18  H32  107.92  3.000
 G5T  H33  C18  C19  109.39  3.000
 G5T  H32  C18  C19  109.50  3.000
 G5T  H33  C18  O17  110.35  3.000
 G5T  H32  C18  O17  107.66  3.000
 G5T  C19  C18  O17  111.92  3.000
 G5T  H35  C19  H34  107.38  3.000
 G5T  H35  C19  C18  109.98  3.000
 G5T  H34  C19  C18  108.93  3.000
 G5T  H35  C19  N14  110.45  3.000
 G5T  H34  C19  N14  109.72  3.000
 G5T  C18  C19  N14  110.31  3.000
 G5T  H20  O01  C02  110.31  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
 G5T  CONST_01  C06  C08  C09  C10  180.00   0.0  0
 G5T  CONST_02  N13  C08  C09  C10    0.00   0.0  0
 G5T  CONST_03  N13  C12  C11  C10    0.00   0.0  0
 G5T  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 G5T  CONST_05  C05  C06  C07  C02    0.00   0.0  0
 G5T  CONST_06  C08  C06  C07  C02  180.00   0.0  0
 G5T  CONST_07  C06  C05  C04  C03    0.00   0.0  0
 G5T  CONST_08  C06  C07  C02  C03    0.00   0.0  0
 G5T  CONST_09  C08  C06  C05  C04  180.00   0.0  0
 G5T  CONST_10  C07  C06  C05  C04    0.00   0.0  0
 G5T  CONST_11  C07  C02  C03  C04    0.00   0.0  0
 G5T  CONST_14  C12  N13  C08  C06  180.00   0.0  0
 G5T  CONST_17  C11  C10  C09  C08    0.00   0.0  0
 G5T  CONST_18  C11  C12  N13  C08    0.00   0.0  0
 G5T  CONST_19  C12  C11  C10  C09    0.00   0.0  0
 G5T  CONST_20  C12  N13  C08  C09    0.00   0.0  0
 G5T  CONST_21  N14  C12  C11  C10  180.00   0.0  0
 G5T  CONST_22  N14  C12  N13  C08  180.00   0.0  0
 G5T  CONST_23  C04  C03  C02  O01  180.00   0.0  0
 G5T  CONST_24  C06  C07  C02  O01  180.00   0.0  0
 G5T  CONST_25  H22  C04  C03  C02  180.00   0.0  0
 G5T  CONST_26  H23  C05  C04  C03  180.00   0.0  0
 G5T  CONST_27  H24  C07  C02  C03  180.00   0.0  0
 G5T  CONST_28  H21  C03  C04  C05  180.00   0.0  0
 G5T  CONST_29  H25  C09  C08  C06    0.00   0.0  0
 G5T  CONST_30  H26  C10  C09  C08  180.00   0.0  0
 G5T  CONST_31  H27  C11  C10  C09  180.00   0.0  0
 G5T  Var_01    C11  C12  N14  C15  -14.45  30.0  3
 G5T  Var_02    C18  C19  N14  C15   50.55  30.0  1
 G5T  Var_03    C16  C15  N14  C12  158.57  30.0  1
 G5T  Var_04    O17  C18  C19  N14  -54.94  30.0  1
 G5T  Var_05    O17  C16  C15  N14   54.37  30.0  1
 G5T  Var_06    C19  C18  O17  C16   59.67  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
 G5T  plan-1  C02  0.020
 G5T  plan-1  C03  0.020
 G5T  plan-1  C04  0.020
 G5T  plan-1  C05  0.020
 G5T  plan-1  C06  0.020
 G5T  plan-1  C07  0.020
 G5T  plan-1  C08  0.020
 G5T  plan-1  H21  0.020
 G5T  plan-1  H22  0.020
 G5T  plan-1  H23  0.020
 G5T  plan-1  H24  0.020
 G5T  plan-1  O01  0.020
 G5T  plan-2  C10  0.020
 G5T  plan-2  C06  0.020
 G5T  plan-2  C08  0.020
 G5T  plan-2  C09  0.020
 G5T  plan-2  C11  0.020
 G5T  plan-2  C12  0.020
 G5T  plan-2  N13  0.020
 G5T  plan-2  N14  0.020
 G5T  plan-2  H26  0.020
 G5T  plan-2  H25  0.020
 G5T  plan-2  H27  0.020

