# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:31:54 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)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
 A3E  A3E  5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine  ligand  54  28  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A3E
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
 A3E  O    O  O2    0  -0.485  -7.4454   1.7450  -1.3756
 A3E  C1   C  CH3   0  -0.650   5.6012   3.4054   1.3739
 A3E  N1   N  NR5   0  -0.254   5.2981   1.5297  -0.1680
 A3E  C2   C  CH1   0  -0.127   5.8414   2.8816  -0.0339
 A3E  N2   N  N     0  -0.377   5.3679  -0.5632  -0.3880
 A3E  C3   C  CH3   0  -0.657   5.2627   3.7923  -1.1050
 A3E  N3   N  N     0  -0.079   6.0989   0.4957  -0.3215
 A3E  C4   C  CR15  0  -0.084   4.0146   1.1458  -0.1323
 A3E  N4   N  N     0  -0.448   2.0948  -3.3957  -0.6379
 A3E  C5   C  CR5   0   0.215   4.0619  -0.2248  -0.2748
 A3E  N5   N  NH2   0  -0.844   4.3257  -3.0643  -0.9900
 A3E  C6   C  CR6   0  -0.064   2.9603  -1.1822  -0.2932
 A3E  N6   N  NT    0  -0.420  -5.6229   0.2846   0.2374
 A3E  C7   C  CR16  0  -0.305   1.6790  -0.7637   0.0201
 A3E  C8   C  CR6   0   0.007   0.5943  -1.6383   0.0040
 A3E  C9   C  CR16  0  -0.114   0.8864  -2.9547  -0.3360
 A3E  C10  C  CR6   0   0.428   3.1290  -2.5520  -0.6308
 A3E  C11  C  CR6   0   0.076  -0.7690  -1.2040   0.3477
 A3E  C12  C  CR16  0  -0.307  -0.9899  -0.2473   1.3378
 A3E  C13  C  CR16  0  -0.298  -2.2753   0.1671   1.6558
 A3E  C14  C  CR6   0   0.072  -3.3828  -0.3687   1.0095
 A3E  C15  C  CR16  0  -0.266  -3.1665  -1.3254   0.0202
 A3E  C16  C  CR16  0  -0.305  -1.8844  -1.7326  -0.3083
 A3E  C17  C  CH2   0  -0.320  -4.7788   0.0487   1.3891
 A3E  C18  C  CH2   0  -0.302  -7.0158   0.4339   0.6154
 A3E  C19  C  CH2   0  -0.188  -7.8721   0.6333  -0.6205
 A3E  C20  C  CH2   0  -0.185  -6.0907   1.6112  -1.7451
 A3E  C21  C  CH2   0  -0.300  -5.1935   1.4357  -0.5355
 A3E  H1   H  HCH3  0   0.234   4.5375   3.5435   1.5733
 A3E  H2   H  HCH3  0   0.248   6.0093   2.7267   2.1222
 A3E  H3   H  HCH3  0   0.249   6.0909   4.3712   1.4928
 A3E  H4   H  HCH1  0   0.280   6.9126   2.7643  -0.1989
 A3E  H5   H  HCH3  0   0.252   5.7261   4.7756  -1.0334
 A3E  H6   H  HCH3  0   0.251   5.4534   3.4019  -2.1041
 A3E  H7   H  HCH3  0   0.233   4.1865   3.9241  -0.9823
 A3E  H8   H  HCR5  0   0.316   3.1994   1.8405  -0.0236
 A3E  H9   H  HNH2  0   0.408   5.1645  -2.5335  -0.8112
 A3E  H10  H  HNH2  0   0.385   4.4028  -4.0652  -1.0474
 A3E  H12  H  HCR6  0   0.258   1.5129   0.2767   0.2746
 A3E  H13  H  HCR6  0   0.256   0.0992  -3.7024  -0.3422
 A3E  H14  H  HCR6  0   0.250  -0.1519   0.1726   1.8808
 A3E  H15  H  HCR6  0   0.249  -2.4142   0.9168   2.4260
 A3E  H16  H  HCR6  0   0.245  -4.0124  -1.7401  -0.5137
 A3E  H17  H  HCR6  0   0.248  -1.7501  -2.4596  -1.1000
 A3E  H18  H  HCH2  0   0.212  -4.7300   0.9285   2.0527
 A3E  H19  H  HCH2  0   0.253  -5.2405  -0.7500   1.9789
 A3E  H20  H  HCH2  0   0.242  -7.3494  -0.4692   1.1326
 A3E  H21  H  HCH2  0   0.197  -7.1640   1.2798   1.3092
 A3E  H22  H  HCH2  0   0.236  -8.9092   0.8116  -0.3322
 A3E  H23  H  HCH2  0   0.200  -7.8437  -0.2808  -1.2310
 A3E  H24  H  HCH2  0   0.200  -5.9589   0.7528  -2.4191
 A3E  H25  H  HCH2  0   0.235  -5.8108   2.5132  -2.2912
 A3E  H26  H  HCH2  0   0.198  -5.2015   2.3578   0.0726
 A3E  H27  H  HCH2  0   0.245  -4.1680   1.2877  -0.8805

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
 A3E  C3   C2   single    1.520  0.020  1.520
 A3E  C1   C2   single    1.521  0.020  1.521
 A3E  C2   N1   single    1.463  0.020  1.463
 A3E  N1   N3   aromatic  1.317  0.020  1.317
 A3E  N1   C4   aromatic  1.340  0.020  1.340
 A3E  N3   N2   aromatic  1.289  0.020  1.289
 A3E  C4   C5   aromatic  1.379  0.020  1.379
 A3E  N2   C5   aromatic  1.354  0.020  1.354
 A3E  C5   C6   single    1.460  0.020  1.460
 A3E  C20  C21  single    1.516  0.020  1.516
 A3E  C20  O    single    1.411  0.020  1.411
 A3E  C6   C7   aromatic  1.384  0.020  1.384
 A3E  C6   C10  aromatic  1.421  0.020  1.421
 A3E  C7   C8   aromatic  1.393  0.020  1.393
 A3E  C21  N6   single    1.451  0.020  1.451
 A3E  C12  C13  aromatic  1.387  0.020  1.387
 A3E  C12  C11  aromatic  1.394  0.020  1.394
 A3E  O    C19  single    1.410  0.020  1.410
 A3E  N5   C10  single    1.350  0.020  1.350
 A3E  C13  C14  aromatic  1.390  0.020  1.390
 A3E  C10  N4   aromatic  1.335  0.020  1.335
 A3E  C8   C11  single    1.472  0.020  1.472
 A3E  C8   C9   aromatic  1.391  0.020  1.391
 A3E  C11  C16  aromatic  1.398  0.020  1.398
 A3E  N6   C17  single    1.447  0.020  1.447
 A3E  N6   C18  single    1.451  0.020  1.451
 A3E  C14  C17  single    1.506  0.020  1.506
 A3E  C14  C15  aromatic  1.393  0.020  1.393
 A3E  N4   C9   aromatic  1.321  0.020  1.321
 A3E  C19  C18  single    1.517  0.020  1.517
 A3E  C16  C15  aromatic  1.385  0.020  1.385
 A3E  C1   H1   single    0.970  0.020  1.090
 A3E  C1   H2   single    0.970  0.020  1.090
 A3E  C1   H3   single    0.970  0.020  1.090
 A3E  C2   H4   single    0.970  0.020  1.090
 A3E  C3   H5   single    0.970  0.020  1.090
 A3E  C3   H6   single    0.970  0.020  1.090
 A3E  C3   H7   single    0.970  0.020  1.090
 A3E  C4   H8   single    0.930  0.020  1.080
 A3E  N5   H9   single    0.890  0.020  1.040
 A3E  N5   H10  single    0.890  0.020  1.040
 A3E  C7   H12  single    0.930  0.020  1.080
 A3E  C9   H13  single    0.930  0.020  1.080
 A3E  C12  H14  single    0.930  0.020  1.080
 A3E  C13  H15  single    0.930  0.020  1.080
 A3E  C15  H16  single    0.930  0.020  1.080
 A3E  C16  H17  single    0.930  0.020  1.080
 A3E  C17  H18  single    0.970  0.020  1.090
 A3E  C17  H19  single    0.970  0.020  1.090
 A3E  C18  H20  single    0.970  0.020  1.090
 A3E  C18  H21  single    0.970  0.020  1.090
 A3E  C19  H22  single    0.970  0.020  1.090
 A3E  C19  H23  single    0.970  0.020  1.090
 A3E  C20  H24  single    0.970  0.020  1.090
 A3E  C20  H25  single    0.970  0.020  1.090
 A3E  C21  H26  single    0.970  0.020  1.090
 A3E  C21  H27  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
 A3E  C20  O    C19  110.86  3.000
 A3E  H3   C1   H2   108.00  3.000
 A3E  H3   C1   H1   107.83  3.000
 A3E  H2   C1   H1   108.57  3.000
 A3E  H3   C1   C2   109.59  3.000
 A3E  H2   C1   C2   111.22  3.000
 A3E  H1   C1   C2   111.51  3.000
 A3E  C4   N1   N3   111.14  3.000
 A3E  C4   N1   C2   128.16  3.000
 A3E  N3   N1   C2   120.68  3.000
 A3E  H4   C2   C3   109.38  3.000
 A3E  H4   C2   N1   104.57  3.000
 A3E  C3   C2   N1   110.34  3.000
 A3E  H4   C2   C1   109.41  3.000
 A3E  N1   C2   C1   110.14  3.000
 A3E  C3   C2   C1   112.68  3.000
 A3E  C5   N2   N3   109.73  3.000
 A3E  H7   C3   H6   108.60  3.000
 A3E  H7   C3   H5   107.65  3.000
 A3E  H6   C3   H5   108.02  3.000
 A3E  H7   C3   C2   111.63  3.000
 A3E  H6   C3   C2   111.39  3.000
 A3E  H5   C3   C2   109.42  3.000
 A3E  N2   N3   N1   107.83  3.000
 A3E  H8   C4   C5   132.67  3.000
 A3E  H8   C4   N1   122.89  3.000
 A3E  C5   C4   N1   104.43  3.000
 A3E  C10  N4   C9   119.77  3.000
 A3E  C6   C5   C4   128.86  3.000
 A3E  C6   C5   N2   124.26  3.000
 A3E  C4   C5   N2   106.87  3.000
 A3E  H10  N5   H9   118.05  3.000
 A3E  H10  N5   C10  117.43  3.000
 A3E  H9   N5   C10  119.35  3.000
 A3E  C10  C6   C7   117.09  3.000
 A3E  C10  C6   C5   123.08  3.000
 A3E  C7   C6   C5   119.84  3.000
 A3E  C21  N6   C18  109.94  3.000
 A3E  C18  N6   C17  111.68  3.000
 A3E  C21  N6   C17  112.37  3.000
 A3E  H12  C7   C8   119.07  3.000
 A3E  H12  C7   C6   119.03  3.000
 A3E  C8   C7   C6   121.89  3.000
 A3E  C11  C8   C9   122.08  3.000
 A3E  C9   C8   C7   115.69  3.000
 A3E  C11  C8   C7   122.22  3.000
 A3E  H13  C9   C8   120.07  3.000
 A3E  H13  C9   N4   115.59  3.000
 A3E  C8   C9   N4   124.32  3.000
 A3E  C6   C10  N5   122.29  3.000
 A3E  N5   C10  N4   116.46  3.000
 A3E  C6   C10  N4   121.24  3.000
 A3E  C16  C11  C12  117.80  3.000
 A3E  C16  C11  C8   121.20  3.000
 A3E  C12  C11  C8   121.00  3.000
 A3E  H14  C12  C13  119.08  3.000
 A3E  H14  C12  C11  119.96  3.000
 A3E  C13  C12  C11  120.95  3.000
 A3E  H15  C13  C14  119.67  3.000
 A3E  H15  C13  C12  119.22  3.000
 A3E  C14  C13  C12  121.10  3.000
 A3E  C17  C14  C15  120.88  3.000
 A3E  C15  C14  C13  118.12  3.000
 A3E  C17  C14  C13  120.98  3.000
 A3E  H16  C15  C16  119.58  3.000
 A3E  H16  C15  C14  119.46  3.000
 A3E  C16  C15  C14  120.94  3.000
 A3E  H17  C16  C15  119.05  3.000
 A3E  H17  C16  C11  119.86  3.000
 A3E  C15  C16  C11  121.08  3.000
 A3E  H19  C17  H18  106.04  3.000
 A3E  H19  C17  C14  108.94  3.000
 A3E  H18  C17  C14  109.37  3.000
 A3E  H19  C17  N6   107.56  3.000
 A3E  H18  C17  N6   111.99  3.000
 A3E  C14  C17  N6   112.66  3.000
 A3E  H21  C18  H20  107.14  3.000
 A3E  H21  C18  C19  109.61  3.000
 A3E  H20  C18  C19  108.78  3.000
 A3E  H21  C18  N6   111.80  3.000
 A3E  H20  C18  N6   109.35  3.000
 A3E  C19  C18  N6   110.07  3.000
 A3E  H23  C19  H22  107.89  3.000
 A3E  H23  C19  C18  109.18  3.000
 A3E  H22  C19  C18  110.04  3.000
 A3E  H23  C19  O    110.51  3.000
 A3E  H22  C19  O    107.48  3.000
 A3E  C18  C19  O    111.66  3.000
 A3E  H25  C20  H24  107.94  3.000
 A3E  H25  C20  C21  110.07  3.000
 A3E  H24  C20  C21  109.13  3.000
 A3E  H25  C20  O    107.40  3.000
 A3E  H24  C20  O    110.49  3.000
 A3E  C21  C20  O    111.73  3.000
 A3E  H27  C21  H26  107.09  3.000
 A3E  H27  C21  C20  108.63  3.000
 A3E  H26  C21  C20  109.77  3.000
 A3E  H27  C21  N6   109.79  3.000
 A3E  H26  C21  N6   111.51  3.000
 A3E  C20  C21  N6   109.97  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
 A3E  CONST_01  C5   N2   N3   N1      0.00   0.0  0
 A3E  CONST_02  N2   C5   C4   N1      0.00   0.0  0
 A3E  CONST_03  C6   C5   C4   N1    180.00   0.0  0
 A3E  CONST_04  C4   N1   N3   N2      0.00   0.0  0
 A3E  CONST_05  C7   C6   C5   N2    180.00   0.0  0
 A3E  CONST_06  C10  C6   C5   N2      0.00   0.0  0
 A3E  CONST_07  C5   C4   N1   N3      0.00   0.0  0
 A3E  CONST_08  C4   C5   N2   N3      0.00   0.0  0
 A3E  CONST_09  C6   C5   N2   N3    180.00   0.0  0
 A3E  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 A3E  CONST_11  C10  C6   C5   C4    180.00   0.0  0
 A3E  CONST_12  C5   C6   C10  N4    180.00   0.0  0
 A3E  CONST_13  C7   C6   C10  N4      0.00   0.0  0
 A3E  CONST_14  C7   C8   C9   N4      0.00   0.0  0
 A3E  CONST_15  C11  C8   C9   N4    180.00   0.0  0
 A3E  CONST_16  C8   C7   C6   C5    180.00   0.0  0
 A3E  CONST_17  C11  C8   C7   C6    180.00   0.0  0
 A3E  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 A3E  CONST_19  C9   N4   C10  C6      0.00   0.0  0
 A3E  CONST_22  C10  C6   C7   C8      0.00   0.0  0
 A3E  CONST_23  C13  C12  C11  C8    180.00   0.0  0
 A3E  CONST_24  C15  C16  C11  C8    180.00   0.0  0
 A3E  CONST_25  C10  N4   C9   C8      0.00   0.0  0
 A3E  CONST_28  C14  C13  C12  C11     0.00   0.0  0
 A3E  CONST_29  C14  C15  C16  C11     0.00   0.0  0
 A3E  CONST_30  C15  C14  C13  C12     0.00   0.0  0
 A3E  CONST_31  C15  C16  C11  C12     0.00   0.0  0
 A3E  CONST_32  C16  C11  C12  C13     0.00   0.0  0
 A3E  CONST_33  C16  C15  C14  C13     0.00   0.0  0
 A3E  CONST_34  N2   N3   N1   C2    180.00   0.0  0
 A3E  CONST_35  C5   C4   N1   C2    180.00   0.0  0
 A3E  CONST_36  N5   C10  C6   C5      0.00   0.0  0
 A3E  CONST_37  C7   C6   C10  N5    180.00   0.0  0
 A3E  CONST_38  C9   N4   C10  N5    180.00   0.0  0
 A3E  CONST_39  C17  C14  C13  C12   180.00   0.0  0
 A3E  CONST_40  C17  C14  C15  C16   180.00   0.0  0
 A3E  CONST_41  H8   C4   C5   N2    180.00   0.0  0
 A3E  CONST_42  H12  C7   C6   C5      0.00   0.0  0
 A3E  CONST_43  H13  C9   C8   C7    180.00   0.0  0
 A3E  CONST_44  H14  C12  C11  C8      0.00   0.0  0
 A3E  CONST_45  H17  C16  C11  C8      0.00   0.0  0
 A3E  CONST_46  H15  C13  C12  C11   180.00   0.0  0
 A3E  CONST_47  H16  C15  C16  C11   180.00   0.0  0
 A3E  CONST_48  H9   N5   C10  N4    180.00   0.0  0
 A3E  CONST_49  H10  N5   C10  N4      0.00   0.0  0
 A3E  Var_01    N6   C21  C20  O      57.05  30.0  1
 A3E  Var_02    N6   C18  C19  O     -56.99  30.0  1
 A3E  Var_03    C20  C21  N6   C18   -56.42  30.0  1
 A3E  Var_04    C21  C20  O    C19   -57.12  30.0  1
 A3E  Var_05    C21  N6   C18  C19    56.43  30.0  1
 A3E  Var_06    C13  C14  C17  N6    136.48  30.0  2
 A3E  Var_07    N3   N1   C2   C1   -111.70  30.0  2
 A3E  Var_08    H5   C3   C2   N1   -176.25  30.0  3
 A3E  Var_09    H1   C1   C2   N1    -66.05  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
 A3E  plan-1  N1   0.020
 A3E  plan-1  C2   0.020
 A3E  plan-1  N2   0.020
 A3E  plan-1  N3   0.020
 A3E  plan-1  C4   0.020
 A3E  plan-1  C5   0.020
 A3E  plan-1  C6   0.020
 A3E  plan-1  H8   0.020
 A3E  plan-2  N4   0.020
 A3E  plan-2  C5   0.020
 A3E  plan-2  N5   0.020
 A3E  plan-2  C6   0.020
 A3E  plan-2  C7   0.020
 A3E  plan-2  C8   0.020
 A3E  plan-2  C9   0.020
 A3E  plan-2  C10  0.020
 A3E  plan-2  C11  0.020
 A3E  plan-2  H12  0.020
 A3E  plan-2  H13  0.020
 A3E  plan-3  C8   0.020
 A3E  plan-3  C11  0.020
 A3E  plan-3  C12  0.020
 A3E  plan-3  C13  0.020
 A3E  plan-3  C14  0.020
 A3E  plan-3  C15  0.020
 A3E  plan-3  C16  0.020
 A3E  plan-3  C17  0.020
 A3E  plan-3  H14  0.020
 A3E  plan-3  H15  0.020
 A3E  plan-3  H16  0.020
 A3E  plan-3  H17  0.020
 A3E  plan-4  N5   0.020
 A3E  plan-4  C10  0.020
 A3E  plan-4  H9   0.020
 A3E  plan-4  H10  0.020

