# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:56:44 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
#
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
 UM5  UM5  ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide  ligand  44  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_UM5
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
 UM5  C10  C  C     0   0.526  46.1166  17.5362  10.1466
 UM5  C13  C  CR16  0  -0.269  43.9636  18.6803  10.5947
 UM5  C15  C  CR16  0  -0.344  42.6192  18.9045  10.3623
 UM5  C17  C  CR6   0   0.345  41.9555  18.2070   9.3556
 UM5  C22  C  CR6   0   0.187  39.6199  18.5612  11.2567
 UM5  C01  C  CH3   0  -0.697  48.3433  14.6650   9.3853
 UM5  N08  N  NH1   0  -0.647  46.6270  16.3370   9.8216
 UM5  O11  O  O     0  -0.489  46.7875  18.4210  10.6636
 UM5  C12  C  CR6   0  -0.028  44.6679  17.7422   9.8481
 UM5  C19  C  CH2   0  -0.267  39.8447  19.1779   9.8987
 UM5  C23  C  CR16  0  -0.309  39.5483  17.1827  11.4263
 UM5  C25  C  CR16  0  -0.148  39.3171  16.6848  12.6982
 UM5  C27  C  CR16  0  -0.322  39.1534  17.5748  13.7493
 UM5  C29  C  CR16  0  -0.077  39.2309  18.9308  13.4739
 UM5  N31  N  N     0  -0.418  39.4654  19.4164  12.2603
 UM5  C32  C  CR6   0  -0.028  42.6494  17.2713   8.5718
 UM5  C33  C  CR16  0  -0.339  43.9990  17.0586   8.8397
 UM5  C35  C  CR5   0   0.191  42.0090  16.5215   7.4912
 UM5  C36  C  CR15  0  -0.078  40.7067  16.4611   7.0419
 UM5  N38  N  NR5   0  -0.252  40.7464  15.5821   6.0288
 UM5  C39  C  CH3   0  -0.518  39.6485  15.1249   5.2055
 UM5  N43  N  N     0  -0.086  41.9700  15.1225   5.8464
 UM5  N44  N  N     0  -0.333  42.7348  15.6783   6.7156
 UM5  H1   H  HCR6  0   0.263  44.4612  19.2374  11.3771
 UM5  H2   H  HCR6  0   0.288  42.1044  19.6312  10.9752
 UM5  H3   H  HCH3  0   0.244  49.3862  14.4066   9.5629
 UM5  H4   H  HCH3  0   0.233  47.7296  13.8537   9.7799
 UM5  H5   H  HCH3  0   0.234  48.1878  14.7174   8.3075
 UM5  H6   H  HCH2  0   0.231  48.2159  15.9211  11.1287
 UM5  H7   H  HCH2  0   0.237  48.6541  16.7751   9.6600
 UM5  H8   H  HNH1  0   0.405  46.0006  15.5922   9.5620
 UM5  H9   H  HCH2  0   0.260  40.2434  20.1903  10.0108
 UM5  H10  H  HCH2  0   0.286  38.8939  19.2628   9.3695
 UM5  H11  H  HCR6  0   0.273  39.6698  16.5112  10.5868
 UM5  H12  H  HCR6  0   0.274  39.2620  15.6170  12.8651
 UM5  H13  H  HCR6  0   0.271  38.9713  17.2308  14.7580
 UM5  H14  H  HCR6  0   0.265  39.1070  19.6588  14.2681
 UM5  H15  H  HCR6  0   0.259  44.5266  16.3484   8.2159
 UM5  H16  H  HCR5  0   0.303  39.7935  16.9422   7.3399
 UM5  H17  H  HCH3  0   0.275  40.0531  14.5107   4.4072
 UM5  H18  H  HCH3  0   0.270  38.9515  14.5357   5.7969
 UM5  H19  H  HCH3  0   0.270  39.1271  15.9764   4.7759
 UM5  O18  O  O2    0  -0.484  40.6556  18.3791   9.0607
 UM5  C05  C  CH2   0  -0.261  48.0138  15.9854  10.0554

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
 UM5  C39  N38  single    1.446  0.020  1.446
 UM5  N38  N43  aromatic  1.320  0.020  1.320
 UM5  N38  C36  aromatic  1.342  0.020  1.342
 UM5  N43  N44  aromatic  1.284  0.020  1.284
 UM5  C36  C35  aromatic  1.379  0.020  1.379
 UM5  N44  C35  aromatic  1.356  0.020  1.356
 UM5  C35  C32  single    1.463  0.020  1.463
 UM5  C32  C33  aromatic  1.392  0.020  1.392
 UM5  C32  C17  aromatic  1.404  0.020  1.404
 UM5  C33  C12  aromatic  1.390  0.020  1.390
 UM5  O18  C17  single    1.344  0.020  1.344
 UM5  O18  C19  single    1.413  0.020  1.413
 UM5  C17  C15  aromatic  1.393  0.020  1.393
 UM5  C01  C05  single    1.517  0.020  1.517
 UM5  C12  C10  single    1.493  0.020  1.493
 UM5  C12  C13  aromatic  1.390  0.020  1.390
 UM5  N08  C10  single    1.343  0.020  1.343
 UM5  N08  C05  single    1.450  0.020  1.450
 UM5  C19  C22  single    1.508  0.020  1.508
 UM5  C10  O11  double    1.225  0.020  1.225
 UM5  C15  C13  aromatic  1.383  0.020  1.383
 UM5  C22  C23  aromatic  1.391  0.020  1.391
 UM5  C22  N31  aromatic  1.328  0.020  1.328
 UM5  C23  C25  aromatic  1.385  0.020  1.385
 UM5  N31  C29  aromatic  1.328  0.020  1.328
 UM5  C25  C27  aromatic  1.387  0.020  1.387
 UM5  C29  C27  aromatic  1.386  0.020  1.386
 UM5  C13  H1   single    0.930  0.020  1.080
 UM5  C15  H2   single    0.930  0.020  1.080
 UM5  C01  H3   single    0.970  0.020  1.090
 UM5  C01  H4   single    0.970  0.020  1.090
 UM5  C01  H5   single    0.970  0.020  1.090
 UM5  C05  H6   single    0.970  0.020  1.090
 UM5  C05  H7   single    0.970  0.020  1.090
 UM5  N08  H8   single    0.860  0.020  1.020
 UM5  C19  H9   single    0.970  0.020  1.090
 UM5  C19  H10  single    0.970  0.020  1.090
 UM5  C23  H11  single    0.930  0.020  1.080
 UM5  C25  H12  single    0.930  0.020  1.080
 UM5  C27  H13  single    0.930  0.020  1.080
 UM5  C29  H14  single    0.930  0.020  1.080
 UM5  C33  H15  single    0.930  0.020  1.080
 UM5  C36  H16  single    0.930  0.020  1.080
 UM5  C39  H17  single    0.970  0.020  1.090
 UM5  C39  H18  single    0.970  0.020  1.090
 UM5  C39  H19  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
 UM5  C12  C10  O11  121.07  3.000
 UM5  O11  C10  N08  122.61  3.000
 UM5  C12  C10  N08  116.32  3.000
 UM5  H1   C13  C12  120.18  3.000
 UM5  H1   C13  C15  119.04  3.000
 UM5  C12  C13  C15  120.77  3.000
 UM5  H2   C15  C17  121.29  3.000
 UM5  H2   C15  C13  118.47  3.000
 UM5  C17  C15  C13  120.24  3.000
 UM5  C32  C17  O18  116.16  3.000
 UM5  O18  C17  C15  123.73  3.000
 UM5  C32  C17  C15  120.11  3.000
 UM5  N31  C22  C23  122.71  3.000
 UM5  N31  C22  C19  115.76  3.000
 UM5  C23  C22  C19  121.51  3.000
 UM5  H5   C01  H4   108.24  3.000
 UM5  H5   C01  H3   108.01  3.000
 UM5  H4   C01  H3   107.66  3.000
 UM5  H5   C01  C05  111.34  3.000
 UM5  H4   C01  C05  111.42  3.000
 UM5  H3   C01  C05  110.03  3.000
 UM5  H8   N08  C05  117.20  3.000
 UM5  H8   N08  C10  119.10  3.000
 UM5  C05  N08  C10  122.75  3.000
 UM5  C33  C12  C13  118.53  3.000
 UM5  C13  C12  C10  118.50  3.000
 UM5  C33  C12  C10  122.96  3.000
 UM5  H10  C19  H9   107.17  3.000
 UM5  H10  C19  O18  104.85  3.000
 UM5  H9   C19  O18  112.00  3.000
 UM5  H10  C19  C22  109.78  3.000
 UM5  H9   C19  C22  109.91  3.000
 UM5  O18  C19  C22  112.85  3.000
 UM5  H11  C23  C25  120.54  3.000
 UM5  H11  C23  C22  120.99  3.000
 UM5  C25  C23  C22  118.48  3.000
 UM5  H12  C25  C27  120.68  3.000
 UM5  H12  C25  C23  120.32  3.000
 UM5  C27  C25  C23  119.00  3.000
 UM5  H13  C27  C29  120.41  3.000
 UM5  H13  C27  C25  121.51  3.000
 UM5  C29  C27  C25  118.08  3.000
 UM5  H14  C29  N31  116.36  3.000
 UM5  H14  C29  C27  120.33  3.000
 UM5  N31  C29  C27  123.31  3.000
 UM5  C29  N31  C22  118.41  3.000
 UM5  C35  C32  C33  119.22  3.000
 UM5  C33  C32  C17  118.26  3.000
 UM5  C35  C32  C17  122.52  3.000
 UM5  H15  C33  C32  117.50  3.000
 UM5  H15  C33  C12  120.41  3.000
 UM5  C32  C33  C12  122.08  3.000
 UM5  N44  C35  C36  106.97  3.000
 UM5  N44  C35  C32  120.45  3.000
 UM5  C36  C35  C32  132.58  3.000
 UM5  H16  C36  N38  121.87  3.000
 UM5  H16  C36  C35  133.85  3.000
 UM5  N38  C36  C35  104.28  3.000
 UM5  N43  N38  C39  121.00  3.000
 UM5  N43  N38  C36  111.10  3.000
 UM5  C39  N38  C36  127.90  3.000
 UM5  H19  C39  H18  109.38  3.000
 UM5  H19  C39  H17  109.36  3.000
 UM5  H18  C39  H17  109.40  3.000
 UM5  H19  C39  N38  109.97  3.000
 UM5  H18  C39  N38  110.38  3.000
 UM5  H17  C39  N38  108.33  3.000
 UM5  N44  N43  N38  107.93  3.000
 UM5  N43  N44  C35  109.72  3.000
 UM5  C19  O18  C17  119.81  3.000
 UM5  H7   C05  H6   106.84  3.000
 UM5  H7   C05  N08  109.12  3.000
 UM5  H6   C05  N08  110.45  3.000
 UM5  H7   C05  C01  110.03  3.000
 UM5  H6   C05  C01  110.00  3.000
 UM5  N08  C05  C01  110.35  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
 UM5  CONST_01  C32  C33  C12  C13     0.00   0.0  0
 UM5  CONST_02  C32  C17  C15  C13     0.00   0.0  0
 UM5  CONST_03  C35  C32  C17  C15   180.00   0.0  0
 UM5  CONST_04  C33  C32  C17  C15     0.00   0.0  0
 UM5  CONST_05  C33  C12  C13  C15     0.00   0.0  0
 UM5  CONST_06  C36  C35  C32  C17     0.00   0.0  0
 UM5  CONST_07  N44  C35  C32  C17   180.00   0.0  0
 UM5  CONST_08  C12  C33  C32  C17     0.00   0.0  0
 UM5  CONST_09  C12  C13  C15  C17     0.00   0.0  0
 UM5  CONST_10  C27  C25  C23  C22     0.00   0.0  0
 UM5  CONST_11  C27  C29  N31  C22     0.00   0.0  0
 UM5  CONST_12  C35  C32  C33  C12   180.00   0.0  0
 UM5  CONST_13  C29  N31  C22  C23     0.00   0.0  0
 UM5  CONST_14  C29  C27  C25  C23     0.00   0.0  0
 UM5  CONST_15  N31  C22  C23  C25     0.00   0.0  0
 UM5  CONST_16  N31  C29  C27  C25     0.00   0.0  0
 UM5  CONST_17  N38  C36  C35  C32   180.00   0.0  0
 UM5  CONST_18  N43  N44  C35  C32   180.00   0.0  0
 UM5  CONST_19  C36  C35  C32  C33   180.00   0.0  0
 UM5  CONST_20  N44  C35  C32  C33     0.00   0.0  0
 UM5  CONST_21  N43  N38  C36  C35     0.00   0.0  0
 UM5  CONST_22  N38  N43  N44  C35     0.00   0.0  0
 UM5  CONST_23  N44  N43  N38  C36     0.00   0.0  0
 UM5  CONST_24  N43  N44  C35  C36     0.00   0.0  0
 UM5  CONST_25  N44  C35  C36  N38     0.00   0.0  0
 UM5  CONST_26  C32  C33  C12  C10   180.00   0.0  0
 UM5  CONST_27  C15  C13  C12  C10   180.00   0.0  0
 UM5  CONST_28  O18  C17  C15  C13   180.00   0.0  0
 UM5  CONST_29  C35  C32  C17  O18     0.00   0.0  0
 UM5  CONST_30  C33  C32  C17  O18   180.00   0.0  0
 UM5  CONST_31  C25  C23  C22  C19   180.00   0.0  0
 UM5  CONST_32  C29  N31  C22  C19   180.00   0.0  0
 UM5  CONST_33  C39  N38  C36  C35   180.00   0.0  0
 UM5  CONST_34  N44  N43  N38  C39   180.00   0.0  0
 UM5  CONST_35  H15  C33  C12  C13   180.00   0.0  0
 UM5  CONST_36  H1   C13  C15  C17   180.00   0.0  0
 UM5  CONST_37  H12  C25  C23  C22   180.00   0.0  0
 UM5  CONST_38  H14  C29  N31  C22   180.00   0.0  0
 UM5  CONST_39  H2   C15  C13  C12   180.00   0.0  0
 UM5  CONST_40  H13  C27  C25  C23   180.00   0.0  0
 UM5  CONST_41  H11  C23  C25  C27   180.00   0.0  0
 UM5  CONST_42  H16  C36  C35  C32     0.00   0.0  0
 UM5  CONST_43  C12  C10  N08  C05   180.00   0.0  0
 UM5  CONST_44  H8   N08  C10  C12     0.00   0.0  0
 UM5  CONST_45  O11  C10  N08  C05     0.00   0.0  0
 UM5  Var_01    N08  C10  C12  C13   154.87  30.0  2
 UM5  Var_02    C22  C19  O18  C17   -68.05  30.0  3
 UM5  Var_03    C23  C22  C19  O18   -32.68  30.0  2
 UM5  Var_04    C32  C17  O18  C19   172.39  30.0  2
 UM5  Var_05    H17  C39  N38  C36   173.20  30.0  2
 UM5  Var_06    C01  C05  N08  C10  -170.82  30.0  3
 UM5  Var_07    H3   C01  C05  N08   179.91  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
 UM5  plan-1  C32  0.020
 UM5  plan-1  C35  0.020
 UM5  plan-1  C36  0.020
 UM5  plan-1  N38  0.020
 UM5  plan-1  C39  0.020
 UM5  plan-1  N43  0.020
 UM5  plan-1  N44  0.020
 UM5  plan-1  H16  0.020
 UM5  plan-2  C22  0.020
 UM5  plan-2  C19  0.020
 UM5  plan-2  C23  0.020
 UM5  plan-2  C25  0.020
 UM5  plan-2  C27  0.020
 UM5  plan-2  C29  0.020
 UM5  plan-2  N31  0.020
 UM5  plan-2  H11  0.020
 UM5  plan-2  H12  0.020
 UM5  plan-2  H13  0.020
 UM5  plan-2  H14  0.020
 UM5  plan-3  C10  0.020
 UM5  plan-3  C13  0.020
 UM5  plan-3  C15  0.020
 UM5  plan-3  C17  0.020
 UM5  plan-3  C12  0.020
 UM5  plan-3  C32  0.020
 UM5  plan-3  C33  0.020
 UM5  plan-3  C35  0.020
 UM5  plan-3  H1   0.020
 UM5  plan-3  H2   0.020
 UM5  plan-3  H15  0.020
 UM5  plan-3  O18  0.020
 UM5  plan-4  C10  0.020
 UM5  plan-4  N08  0.020
 UM5  plan-4  O11  0.020
 UM5  plan-4  C12  0.020
 UM5  plan-4  H8   0.020
 UM5  plan-4  C05  0.020

