# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 12:47:02 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: ~{N}-ethyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(1-phenylethyl)pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[C@@H](C)c3ccccc3
#
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
 UME  UME  ~{N}-ethyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(1-phenylethyl)pyridine-4-carboxamide  ligand  46  25  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UME
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
 UME  N1   N  N     0  -0.451  41.4120  17.7688   9.0898
 UME  N3   N  N     0  -0.088  41.7129  14.8272   5.6847
 UME  C4   C  CR16  0  -0.360  43.1786  18.4747  10.5129
 UME  C5   C  CR6   0   0.298  41.8495  18.5021  10.1040
 UME  C6   C  CR6   0   0.197  42.2639  16.9802   8.4425
 UME  C7   C  CR16  0  -0.364  43.6091  16.8856   8.7876
 UME  C8   C  CR5   0   0.132  41.7185  16.2068   7.3323
 UME  C13  C  CR6   0   0.167  40.1307  18.5368  11.8858
 UME  C15  C  CR16  0  -0.237  38.5984  16.7708  12.4963
 UME  C17  C  CR16  0  -0.238  39.7005  18.0326  14.2133
 UME  O    O  O     0  -0.473  45.9904  18.6366  10.8245
 UME  N    N  NH1   0  -0.639  46.1958  16.5247  10.0354
 UME  C1   C  CH2   0  -0.280  47.6013  16.3387  10.3358
 UME  C    C  CH3   0  -0.671  48.3292  15.6826   9.1760
 UME  C3   C  CR6   0   0.079  44.0733  17.6459   9.8511
 UME  N4   N  N     0  -0.326  42.4627  15.3715   6.5747
 UME  N2   N  NR5   0  -0.252  40.4832  15.2908   5.8461
 UME  C9   C  CR15  0  -0.042  40.4270  16.1606   6.8628
 UME  C11  C  CH1   0  -0.417  40.8462  19.3643  10.8372
 UME  C12  C  CH3   0  -0.642  39.8748  20.0683   9.8928
 UME  C18  C  CR16  0  -0.322  40.3490  18.7811  13.2385
 UME  C16  C  CR16  0  -0.270  38.8212  17.0247  13.8445
 UME  C14  C  CR16  0  -0.299  39.2483  17.5193  11.5256
 UME  H1   H  HCR6  0   0.268  43.5041  19.0905  11.3405
 UME  H2   H  HCR6  0   0.271  44.2619  16.2479   8.2067
 UME  H3   H  HCH3  0   0.276  39.8103  14.1216   4.2864
 UME  H4   H  HCH3  0   0.272  38.6173  14.3972   5.5688
 UME  H5   H  HCH3  0   0.272  39.0076  15.6974   4.4254
 UME  H6   H  HCR6  0   0.251  37.9152  15.9855  12.1989
 UME  H7   H  HCR6  0   0.252  39.8825  18.2398  15.2602
 UME  H8   H  HNH1  0   0.407  45.6976  15.7154   9.6991
 UME  H9   H  HCH2  0   0.240  47.7074  15.7334  11.2399
 UME  H10  H  HCH2  0   0.249  48.0344  17.3129  10.5525
 UME  H11  H  HCH3  0   0.237  49.3759  15.5243   9.4343
 UME  H12  H  HCH3  0   0.230  47.8979  14.7110   8.9320
 UME  H13  H  HCH3  0   0.232  48.2892  16.3076   8.2838
 UME  H14  H  HCR5  0   0.307  39.5210  16.6562   7.1664
 UME  H15  H  HCH1  0   0.270  41.4149  20.1338  11.3659
 UME  H16  H  HCH3  0   0.237  39.2105  20.7211  10.4589
 UME  H17  H  HCH3  0   0.236  40.4146  20.6835   9.1718
 UME  H18  H  HCH3  0   0.231  39.2602  19.3631   9.3362
 UME  H19  H  HCR6  0   0.249  41.0330  19.5678  13.5341
 UME  H20  H  HCR6  0   0.252  38.3133  16.4396  14.6004
 UME  H21  H  HCR6  0   0.250  39.0701  17.3038  10.4793
 UME  C10  C  CH3   0  -0.517  39.4094  14.8532   4.9805
 UME  C2   C  C     0   0.526  45.5125  17.6494  10.2847

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
 UME  C10  N2   single    1.447  0.020  1.447
 UME  N3   N2   aromatic  1.324  0.020  1.324
 UME  N3   N4   aromatic  1.285  0.020  1.285
 UME  N2   C9   aromatic  1.339  0.020  1.339
 UME  N4   C8   aromatic  1.351  0.020  1.351
 UME  C9   C8   aromatic  1.375  0.020  1.375
 UME  C8   C6   single    1.459  0.020  1.459
 UME  C6   C7   aromatic  1.392  0.020  1.392
 UME  C6   N1   aromatic  1.329  0.020  1.329
 UME  C7   C3   aromatic  1.387  0.020  1.387
 UME  N1   C5   aromatic  1.326  0.020  1.326
 UME  C    C1   single    1.518  0.020  1.518
 UME  C3   C2   single    1.503  0.020  1.503
 UME  C3   C4   aromatic  1.388  0.020  1.388
 UME  C12  C11  single    1.527  0.020  1.527
 UME  C5   C4   aromatic  1.391  0.020  1.391
 UME  C5   C11  single    1.512  0.020  1.512
 UME  N    C2   single    1.339  0.020  1.339
 UME  N    C1   single    1.449  0.020  1.449
 UME  C2   O    double    1.222  0.020  1.222
 UME  C11  C13  single    1.515  0.020  1.515
 UME  C14  C13  aromatic  1.394  0.020  1.394
 UME  C14  C15  aromatic  1.387  0.020  1.387
 UME  C13  C18  aromatic  1.392  0.020  1.392
 UME  C15  C16  aromatic  1.390  0.020  1.390
 UME  C18  C17  aromatic  1.390  0.020  1.390
 UME  C16  C17  aromatic  1.387  0.020  1.387
 UME  C4   H1   single    0.930  0.020  1.080
 UME  C7   H2   single    0.930  0.020  1.080
 UME  C10  H3   single    0.970  0.020  1.090
 UME  C10  H4   single    0.970  0.020  1.090
 UME  C10  H5   single    0.970  0.020  1.090
 UME  C15  H6   single    0.930  0.020  1.080
 UME  C17  H7   single    0.930  0.020  1.080
 UME  N    H8   single    0.860  0.020  1.020
 UME  C1   H9   single    0.970  0.020  1.090
 UME  C1   H10  single    0.970  0.020  1.090
 UME  C    H11  single    0.970  0.020  1.090
 UME  C    H12  single    0.970  0.020  1.090
 UME  C    H13  single    0.970  0.020  1.090
 UME  C9   H14  single    0.930  0.020  1.080
 UME  C11  H15  single    0.970  0.020  1.090
 UME  C12  H16  single    0.970  0.020  1.090
 UME  C12  H17  single    0.970  0.020  1.090
 UME  C12  H18  single    0.970  0.020  1.090
 UME  C18  H19  single    0.930  0.020  1.080
 UME  C16  H20  single    0.930  0.020  1.080
 UME  C14  H21  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
 UME  C6   N1   C5   119.29  3.000
 UME  N2   N3   N4   108.01  3.000
 UME  H1   C4   C3   120.72  3.000
 UME  H1   C4   C5   120.09  3.000
 UME  C3   C4   C5   119.19  3.000
 UME  C11  C5   C4   120.17  3.000
 UME  C11  C5   N1   117.86  3.000
 UME  C4   C5   N1   121.96  3.000
 UME  C8   C6   C7   120.93  3.000
 UME  C7   C6   N1   122.61  3.000
 UME  C8   C6   N1   116.46  3.000
 UME  H2   C7   C3   122.19  3.000
 UME  H2   C7   C6   119.35  3.000
 UME  C3   C7   C6   118.44  3.000
 UME  C9   C8   N4   107.76  3.000
 UME  C9   C8   C6   128.96  3.000
 UME  N4   C8   C6   123.27  3.000
 UME  C14  C13  C18  118.59  3.000
 UME  C18  C13  C11  120.18  3.000
 UME  C14  C13  C11  121.24  3.000
 UME  H6   C15  C14  119.66  3.000
 UME  H6   C15  C16  120.01  3.000
 UME  C14  C15  C16  120.33  3.000
 UME  H7   C17  C16  120.17  3.000
 UME  H7   C17  C18  119.79  3.000
 UME  C16  C17  C18  120.04  3.000
 UME  H8   N    C1   116.45  3.000
 UME  H8   N    C2   118.96  3.000
 UME  C1   N    C2   124.33  3.000
 UME  H10  C1   H9   107.00  3.000
 UME  H10  C1   C    110.38  3.000
 UME  H9   C1   C    110.24  3.000
 UME  H10  C1   N    108.21  3.000
 UME  H9   C1   N    109.67  3.000
 UME  C    C1   N    111.23  3.000
 UME  H13  C    H12  108.26  3.000
 UME  H13  C    H11  108.21  3.000
 UME  H12  C    H11  107.66  3.000
 UME  H13  C    C1   111.09  3.000
 UME  H12  C    C1   111.48  3.000
 UME  H11  C    C1   110.01  3.000
 UME  C2   C3   C7   122.88  3.000
 UME  C2   C3   C4   118.58  3.000
 UME  C7   C3   C4   118.50  3.000
 UME  C8   N4   N3   109.20  3.000
 UME  C9   N2   C10  128.28  3.000
 UME  C9   N2   N3   111.03  3.000
 UME  C10  N2   N3   120.69  3.000
 UME  H14  C9   N2   123.26  3.000
 UME  H14  C9   C8   132.75  3.000
 UME  N2   C9   C8   103.99  3.000
 UME  H15  C11  C12  107.79  3.000
 UME  H15  C11  C13  107.18  3.000
 UME  C12  C11  C13  112.30  3.000
 UME  H15  C11  C5   106.90  3.000
 UME  C13  C11  C5   109.72  3.000
 UME  C12  C11  C5   112.65  3.000
 UME  H18  C12  H17  107.86  3.000
 UME  H18  C12  H16  108.03  3.000
 UME  H17  C12  H16  107.89  3.000
 UME  H18  C12  C11  112.14  3.000
 UME  H17  C12  C11  110.73  3.000
 UME  H16  C12  C11  110.04  3.000
 UME  H19  C18  C17  119.62  3.000
 UME  H19  C18  C13  119.44  3.000
 UME  C17  C18  C13  120.94  3.000
 UME  H20  C16  C17  120.29  3.000
 UME  H20  C16  C15  120.23  3.000
 UME  C17  C16  C15  119.48  3.000
 UME  H21  C14  C15  119.44  3.000
 UME  H21  C14  C13  119.94  3.000
 UME  C15  C14  C13  120.63  3.000
 UME  H5   C10  H4   109.43  3.000
 UME  H5   C10  H3   109.48  3.000
 UME  H4   C10  H3   109.42  3.000
 UME  H5   C10  N2   110.17  3.000
 UME  H4   C10  N2   110.11  3.000
 UME  H3   C10  N2   108.20  3.000
 UME  C3   C2   N    115.64  3.000
 UME  N    C2   O    124.12  3.000
 UME  C3   C2   O    120.24  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
 UME  CONST_01  N4   C8   C6   N1    180.00   0.0  0
 UME  CONST_02  C9   C8   C6   N1      0.00   0.0  0
 UME  CONST_03  C3   C7   C6   N1      0.00   0.0  0
 UME  CONST_04  C3   C4   C5   N1      0.00   0.0  0
 UME  CONST_05  C8   C9   N2   N3      0.00   0.0  0
 UME  CONST_06  C9   C8   N4   N3      0.00   0.0  0
 UME  CONST_07  C6   C8   N4   N3    180.00   0.0  0
 UME  CONST_08  C6   C7   C3   C4      0.00   0.0  0
 UME  CONST_09  C6   N1   C5   C4      0.00   0.0  0
 UME  CONST_10  C8   C6   N1   C5    180.00   0.0  0
 UME  CONST_11  C7   C6   N1   C5      0.00   0.0  0
 UME  CONST_12  C7   C3   C4   C5      0.00   0.0  0
 UME  CONST_13  N2   C9   C8   C6    180.00   0.0  0
 UME  CONST_14  N4   C8   C6   C7      0.00   0.0  0
 UME  CONST_15  C9   C8   C6   C7    180.00   0.0  0
 UME  CONST_16  N2   N3   N4   C8      0.00   0.0  0
 UME  CONST_17  C3   C7   C6   C8    180.00   0.0  0
 UME  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 UME  CONST_19  C16  C17  C18  C13     0.00   0.0  0
 UME  CONST_20  C18  C13  C14  C15     0.00   0.0  0
 UME  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 UME  CONST_22  C14  C13  C18  C17     0.00   0.0  0
 UME  CONST_23  C14  C15  C16  C17     0.00   0.0  0
 UME  CONST_24  C9   N2   N3   N4      0.00   0.0  0
 UME  CONST_25  N2   C9   C8   N4      0.00   0.0  0
 UME  CONST_26  C2   C3   C4   C5    180.00   0.0  0
 UME  CONST_27  C2   C3   C7   C6    180.00   0.0  0
 UME  CONST_28  C11  C5   N1   C6    180.00   0.0  0
 UME  CONST_29  C10  N2   C9   C8    180.00   0.0  0
 UME  CONST_30  N4   N3   N2   C10   180.00   0.0  0
 UME  CONST_31  C11  C13  C14  C15   180.00   0.0  0
 UME  CONST_32  C11  C13  C18  C17   180.00   0.0  0
 UME  CONST_33  C11  C5   C4   C3    180.00   0.0  0
 UME  CONST_34  H2   C7   C6   N1    180.00   0.0  0
 UME  CONST_35  H1   C4   C5   N1    180.00   0.0  0
 UME  CONST_36  H14  C9   N2   N3    180.00   0.0  0
 UME  CONST_37  H6   C15  C14  C13   180.00   0.0  0
 UME  CONST_38  H7   C17  C18  C13   180.00   0.0  0
 UME  CONST_39  H21  C14  C13  C18   180.00   0.0  0
 UME  CONST_40  H20  C16  C17  C18   180.00   0.0  0
 UME  CONST_41  H19  C18  C17  C16   180.00   0.0  0
 UME  CONST_42  C3   C2   N    C1    180.00   0.0  0
 UME  CONST_43  H8   N    C2   C3      0.00   0.0  0
 UME  CONST_44  C1   N    C2   O       0.00   0.0  0
 UME  Var_01    N    C2   C3   C4    154.12  30.0  2
 UME  Var_02    H3   C10  N2   N3      1.82  30.0  2
 UME  Var_03    C    C1   N    C2   -135.12  30.0  3
 UME  Var_04    H11  C    C1   N    -178.26  30.0  3

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
 UME  chir_01  C11  C12  C5  C13  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
 UME  plan-1  N3   0.020
 UME  plan-1  C6   0.020
 UME  plan-1  C8   0.020
 UME  plan-1  N4   0.020
 UME  plan-1  N2   0.020
 UME  plan-1  C9   0.020
 UME  plan-1  H14  0.020
 UME  plan-1  C10  0.020
 UME  plan-2  N1   0.020
 UME  plan-2  C4   0.020
 UME  plan-2  C5   0.020
 UME  plan-2  C6   0.020
 UME  plan-2  C7   0.020
 UME  plan-2  C8   0.020
 UME  plan-2  C3   0.020
 UME  plan-2  C11  0.020
 UME  plan-2  H1   0.020
 UME  plan-2  H2   0.020
 UME  plan-2  C2   0.020
 UME  plan-3  C13  0.020
 UME  plan-3  C15  0.020
 UME  plan-3  C17  0.020
 UME  plan-3  C11  0.020
 UME  plan-3  C18  0.020
 UME  plan-3  C16  0.020
 UME  plan-3  C14  0.020
 UME  plan-3  H6   0.020
 UME  plan-3  H7   0.020
 UME  plan-3  H19  0.020
 UME  plan-3  H20  0.020
 UME  plan-3  H21  0.020
 UME  plan-4  O    0.020
 UME  plan-4  N    0.020
 UME  plan-4  C1   0.020
 UME  plan-4  C3   0.020
 UME  plan-4  H8   0.020
 UME  plan-4  C2   0.020

