# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:40:53 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12
#
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
 B0Q  B0Q  ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide  ligand  41  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B0Q
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
 B0Q  CAA  C  CH3   0  -0.532  -4.6044  -2.4735   1.0644
 B0Q  CAC  C  CR16  0  -0.262   5.0908  -3.0232  -1.3737
 B0Q  CAD  C  CR16  0  -0.241   5.8416  -2.2927  -0.4636
 B0Q  CAE  C  CR16  0  -0.240   3.7090  -2.8761  -1.4025
 B0Q  CAF  C  CR15  0  -0.191   2.9940   2.8724  -0.3819
 B0Q  CAG  C  CR16  0  -0.305   5.2122  -1.4151   0.4103
 B0Q  CAH  C  CR16  0  -0.288   3.0822  -2.0018  -0.5268
 B0Q  CAI  C  CR16  0  -0.370  -2.9119   2.0887  -0.8077
 B0Q  CAJ  C  CR16  0  -0.276  -4.2702   1.9518  -0.9170
 B0Q  CAK  C  CR15  0  -0.089   3.6932   1.9013   0.2845
 B0Q  CAL  C  CR16  0  -0.394  -2.6311  -0.1062   0.2288
 B0Q  CAM  C  CH2   0  -0.437   3.1618  -0.2860   1.3191
 B0Q  CAR  C  C     0   0.523   0.2953   0.6571   0.3059
 B0Q  CAS  C  CR6   0   0.127   3.8302  -1.2610   0.3861
 B0Q  CAT  C  CR6   0   0.396  -2.0864   1.0771  -0.2406
 B0Q  CAU  C  CR5   0   0.374   1.5868   1.3625   0.1577
 B0Q  CAV  C  CR56  0   0.110  -4.8361   0.7619  -0.4457
 B0Q  CAW  C  CR56  0   0.434  -4.0172  -0.2220   0.1058
 B0Q  NAN  N  N     0  -0.459   1.6894   2.5255  -0.4497
 B0Q  NAO  N  N     0  -0.325  -6.1235   0.3171  -0.4059
 B0Q  NAP  N  N     0  -0.070  -6.1267  -0.8463   0.1231
 B0Q  NAQ  N  NH1   0  -0.760  -0.7290   1.3821  -0.2022
 B0Q  NAX  N  NR5   0  -0.384  -4.8845  -1.2032   0.4414
 B0Q  NAY  N  NR5   0  -0.436   2.7896   0.9467   0.6283
 B0Q  OAB  O  O     0  -0.461   0.1836  -0.4410   0.8257
 B0Q  H1   H  HCH3  0   0.266  -4.2022  -2.3270   2.0654
 B0Q  H2   H  HCH3  0   0.279  -5.5316  -3.0341   1.1300
 B0Q  H3   H  HCH3  0   0.266  -3.8881  -3.0352   0.4680
 B0Q  H5   H  HCR6  0   0.259   6.9176  -2.4049  -0.4318
 B0Q  H6   H  HCR6  0   0.259   3.1166  -3.4455  -2.1068
 B0Q  H7   H  HCR5  0   0.265   3.3690   3.7920  -0.8019
 B0Q  H8   H  HCR6  0   0.256   5.8053  -0.8486   1.1189
 B0Q  H9   H  HCR6  0   0.259   2.0041  -1.9010  -0.5515
 B0Q  H10  H  HCR6  0   0.280  -2.4433   2.9982  -1.1624
 B0Q  H11  H  HCR6  0   0.277  -4.8748   2.7366  -1.3505
 B0Q  H12  H  HCR5  0   0.301   4.7367   1.8175   0.5400
 B0Q  H13  H  HCR6  0   0.302  -2.0350  -0.8907   0.6649
 B0Q  H14  H  HCH2  0   0.304   2.2726  -0.7124   1.7707
 B0Q  H15  H  HCH2  0   0.296   3.8388  -0.0089   2.1264
 B0Q  H16  H  HNH1  0   0.426  -0.4576   2.2722  -0.6017
 B0Q  H4   H  HCR6  0   0.259   5.5793  -3.7065  -2.0563

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
 B0Q  CAC  CAE  aromatic  1.390  0.020  1.390
 B0Q  CAC  CAD  aromatic  1.388  0.020  1.388
 B0Q  CAE  CAH  aromatic  1.387  0.020  1.387
 B0Q  CAD  CAG  aromatic  1.389  0.020  1.389
 B0Q  CAH  CAS  aromatic  1.393  0.020  1.393
 B0Q  CAG  CAS  aromatic  1.391  0.020  1.391
 B0Q  CAS  CAM  single    1.506  0.020  1.506
 B0Q  CAM  NAY  single    1.461  0.020  1.461
 B0Q  CAK  NAY  aromatic  1.359  0.020  1.359
 B0Q  CAK  CAF  aromatic  1.370  0.020  1.370
 B0Q  NAY  CAU  aromatic  1.357  0.020  1.357
 B0Q  CAF  NAN  aromatic  1.352  0.020  1.352
 B0Q  CAU  NAN  aromatic  1.316  0.020  1.316
 B0Q  CAU  CAR  single    1.479  0.020  1.479
 B0Q  OAB  CAR  double    1.220  0.020  1.220
 B0Q  CAR  NAQ  single    1.354  0.020  1.354
 B0Q  NAQ  CAT  single    1.392  0.020  1.392
 B0Q  CAT  CAL  aromatic  1.385  0.020  1.385
 B0Q  CAT  CAI  aromatic  1.424  0.020  1.424
 B0Q  CAL  CAW  aromatic  1.396  0.020  1.396
 B0Q  CAA  NAX  single    1.442  0.020  1.442
 B0Q  CAI  CAJ  aromatic  1.370  0.020  1.370
 B0Q  CAW  NAX  aromatic  1.352  0.020  1.352
 B0Q  CAW  CAV  aromatic  1.394  0.020  1.394
 B0Q  NAX  NAP  aromatic  1.331  0.020  1.331
 B0Q  CAV  CAJ  aromatic  1.399  0.020  1.399
 B0Q  CAV  NAO  aromatic  1.363  0.020  1.363
 B0Q  NAP  NAO  aromatic  1.278  0.020  1.278
 B0Q  CAA  H1   single    0.970  0.020  1.090
 B0Q  CAA  H2   single    0.970  0.020  1.090
 B0Q  CAA  H3   single    0.970  0.020  1.090
 B0Q  CAC  H4   single    0.930  0.020  1.080
 B0Q  CAD  H5   single    0.930  0.020  1.080
 B0Q  CAE  H6   single    0.930  0.020  1.080
 B0Q  CAF  H7   single    0.930  0.020  1.080
 B0Q  CAG  H8   single    0.930  0.020  1.080
 B0Q  CAH  H9   single    0.930  0.020  1.080
 B0Q  CAI  H10  single    0.930  0.020  1.080
 B0Q  CAJ  H11  single    0.930  0.020  1.080
 B0Q  CAK  H12  single    0.930  0.020  1.080
 B0Q  CAL  H13  single    0.930  0.020  1.080
 B0Q  CAM  H14  single    0.970  0.020  1.090
 B0Q  CAM  H15  single    0.970  0.020  1.090
 B0Q  NAQ  H16  single    0.860  0.020  1.020

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
 B0Q  H3   CAA  H2   109.19  3.000
 B0Q  H3   CAA  H1   109.28  3.000
 B0Q  H2   CAA  H1   109.24  3.000
 B0Q  H3   CAA  NAX  110.22  3.000
 B0Q  H2   CAA  NAX  108.37  3.000
 B0Q  H1   CAA  NAX  110.51  3.000
 B0Q  H4   CAC  CAE  120.16  3.000
 B0Q  H4   CAC  CAD  120.12  3.000
 B0Q  CAE  CAC  CAD  119.72  3.000
 B0Q  H5   CAD  CAG  119.83  3.000
 B0Q  H5   CAD  CAC  120.17  3.000
 B0Q  CAG  CAD  CAC  120.00  3.000
 B0Q  H6   CAE  CAH  119.68  3.000
 B0Q  H6   CAE  CAC  120.13  3.000
 B0Q  CAH  CAE  CAC  120.19  3.000
 B0Q  H7   CAF  NAN  122.34  3.000
 B0Q  H7   CAF  CAK  128.07  3.000
 B0Q  NAN  CAF  CAK  109.58  3.000
 B0Q  H8   CAG  CAS  119.82  3.000
 B0Q  H8   CAG  CAD  119.57  3.000
 B0Q  CAS  CAG  CAD  120.61  3.000
 B0Q  H9   CAH  CAS  119.99  3.000
 B0Q  H9   CAH  CAE  119.60  3.000
 B0Q  CAS  CAH  CAE  120.41  3.000
 B0Q  H10  CAI  CAT  118.45  3.000
 B0Q  H10  CAI  CAJ  119.14  3.000
 B0Q  CAT  CAI  CAJ  122.40  3.000
 B0Q  H11  CAJ  CAV  121.73  3.000
 B0Q  H11  CAJ  CAI  120.93  3.000
 B0Q  CAV  CAJ  CAI  117.34  3.000
 B0Q  H12  CAK  NAY  121.96  3.000
 B0Q  H12  CAK  CAF  131.67  3.000
 B0Q  NAY  CAK  CAF  106.37  3.000
 B0Q  H13  CAL  CAW  121.63  3.000
 B0Q  H13  CAL  CAT  122.81  3.000
 B0Q  CAW  CAL  CAT  115.56  3.000
 B0Q  H15  CAM  H14  107.52  3.000
 B0Q  H15  CAM  NAY  107.10  3.000
 B0Q  H14  CAM  NAY  108.64  3.000
 B0Q  H15  CAM  CAS  110.36  3.000
 B0Q  H14  CAM  CAS  111.55  3.000
 B0Q  NAY  CAM  CAS  111.49  3.000
 B0Q  OAB  CAR  NAQ  124.93  3.000
 B0Q  NAQ  CAR  CAU  111.57  3.000
 B0Q  OAB  CAR  CAU  123.50  3.000
 B0Q  CAM  CAS  CAH  120.79  3.000
 B0Q  CAM  CAS  CAG  120.13  3.000
 B0Q  CAH  CAS  CAG  119.07  3.000
 B0Q  NAQ  CAT  CAL  124.17  3.000
 B0Q  CAL  CAT  CAI  120.95  3.000
 B0Q  NAQ  CAT  CAI  114.88  3.000
 B0Q  NAY  CAU  NAN  111.21  3.000
 B0Q  NAN  CAU  CAR  122.40  3.000
 B0Q  NAY  CAU  CAR  126.38  3.000
 B0Q  NAO  CAV  CAW  108.24  3.000
 B0Q  NAO  CAV  CAJ  132.03  3.000
 B0Q  CAW  CAV  CAJ  119.73  3.000
 B0Q  NAX  CAW  CAV  103.51  3.000
 B0Q  CAV  CAW  CAL  124.02  3.000
 B0Q  NAX  CAW  CAL  132.47  3.000
 B0Q  CAU  NAN  CAF  106.19  3.000
 B0Q  NAP  NAO  CAV  108.16  3.000
 B0Q  NAX  NAP  NAO  109.92  3.000
 B0Q  H16  NAQ  CAT  116.31  3.000
 B0Q  H16  NAQ  CAR  114.58  3.000
 B0Q  CAT  NAQ  CAR  129.11  3.000
 B0Q  NAP  NAX  CAW  110.17  3.000
 B0Q  NAP  NAX  CAA  121.37  3.000
 B0Q  CAW  NAX  CAA  128.46  3.000
 B0Q  CAU  NAY  CAM  130.41  3.000
 B0Q  CAU  NAY  CAK  106.64  3.000
 B0Q  CAM  NAY  CAK  122.89  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
 B0Q  CONST_01  CAS  CAH  CAE  CAC    0.00   0.0  0
 B0Q  CONST_02  CAS  CAG  CAD  CAC    0.00   0.0  0
 B0Q  CONST_03  CAH  CAE  CAC  CAD    0.00   0.0  0
 B0Q  CONST_04  CAH  CAS  CAG  CAD    0.00   0.0  0
 B0Q  CONST_05  CAG  CAD  CAC  CAE    0.00   0.0  0
 B0Q  CONST_06  CAG  CAS  CAH  CAE    0.00   0.0  0
 B0Q  CONST_07  CAU  NAY  CAK  CAF    0.00   0.0  0
 B0Q  CONST_08  NAY  CAU  NAN  CAF    0.00   0.0  0
 B0Q  CONST_09  CAW  CAL  CAT  CAI    0.00   0.0  0
 B0Q  CONST_10  CAW  CAV  CAJ  CAI    0.00   0.0  0
 B0Q  CONST_11  NAO  CAV  CAJ  CAI  180.00   0.0  0
 B0Q  CONST_12  CAL  CAT  CAI  CAJ    0.00   0.0  0
 B0Q  CONST_13  CAL  CAW  CAV  CAJ    0.00   0.0  0
 B0Q  CONST_14  NAX  CAW  CAV  CAJ  180.00   0.0  0
 B0Q  CONST_15  NAP  NAO  CAV  CAJ  180.00   0.0  0
 B0Q  CONST_16  NAN  CAU  NAY  CAK    0.00   0.0  0
 B0Q  CONST_17  CAU  NAN  CAF  CAK    0.00   0.0  0
 B0Q  CONST_18  NAP  NAX  CAW  CAL  180.00   0.0  0
 B0Q  CONST_19  NAO  CAV  CAW  CAL  180.00   0.0  0
 B0Q  CONST_20  NAX  CAW  CAL  CAT  180.00   0.0  0
 B0Q  CONST_21  CAV  CAW  CAL  CAT    0.00   0.0  0
 B0Q  CONST_22  CAV  CAJ  CAI  CAT    0.00   0.0  0
 B0Q  CONST_23  NAP  NAX  CAW  CAV    0.00   0.0  0
 B0Q  CONST_24  NAX  NAP  NAO  CAV    0.00   0.0  0
 B0Q  CONST_25  NAO  NAP  NAX  CAW    0.00   0.0  0
 B0Q  CONST_26  NAP  NAO  CAV  CAW    0.00   0.0  0
 B0Q  CONST_27  NAY  CAK  CAF  NAN    0.00   0.0  0
 B0Q  CONST_28  NAX  CAW  CAV  NAO    0.00   0.0  0
 B0Q  CONST_29  CAL  CAW  NAX  CAA    0.00   0.0  0
 B0Q  CONST_30  CAV  CAW  NAX  CAA  180.00   0.0  0
 B0Q  CONST_31  NAO  NAP  NAX  CAA  180.00   0.0  0
 B0Q  CONST_32  CAM  CAS  CAG  CAD  180.00   0.0  0
 B0Q  CONST_33  CAM  CAS  CAH  CAE  180.00   0.0  0
 B0Q  CONST_34  CAM  NAY  CAK  CAF  180.00   0.0  0
 B0Q  CONST_35  CAR  CAU  NAN  CAF  180.00   0.0  0
 B0Q  CONST_36  NAQ  CAT  CAI  CAJ  180.00   0.0  0
 B0Q  CONST_37  CAR  CAU  NAY  CAK  180.00   0.0  0
 B0Q  CONST_38  NAN  CAU  NAY  CAM  180.00   0.0  0
 B0Q  CONST_39  NAQ  CAT  CAL  CAW  180.00   0.0  0
 B0Q  CONST_40  H9   CAH  CAE  CAC  180.00   0.0  0
 B0Q  CONST_41  H8   CAG  CAD  CAC  180.00   0.0  0
 B0Q  CONST_42  H6   CAE  CAC  CAD  180.00   0.0  0
 B0Q  CONST_43  H5   CAD  CAC  CAE  180.00   0.0  0
 B0Q  CONST_44  H4   CAC  CAD  CAG  180.00   0.0  0
 B0Q  CONST_45  H13  CAL  CAT  CAI  180.00   0.0  0
 B0Q  CONST_46  H10  CAI  CAT  CAL  180.00   0.0  0
 B0Q  CONST_47  H11  CAJ  CAI  CAT  180.00   0.0  0
 B0Q  CONST_48  H12  CAK  NAY  CAU  180.00   0.0  0
 B0Q  CONST_49  H7   CAF  NAN  CAU  180.00   0.0  0
 B0Q  CONST_50  CAU  CAR  NAQ  CAT  180.00   0.0  0
 B0Q  CONST_51  CAR  NAQ  CAT  CAI  180.00   0.0  0
 B0Q  CONST_52  CAR  NAQ  CAT  CAL    0.00   0.0  0
 B0Q  CONST_53  H16  NAQ  CAT  CAI    0.00   0.0  0
 B0Q  CONST_54  OAB  CAR  NAQ  CAT    0.00   0.0  0
 B0Q  Var_01    NAY  CAM  CAS  CAG  102.26  30.0  2
 B0Q  Var_02    CAS  CAM  NAY  CAK  -75.48  30.0  2
 B0Q  Var_03    OAB  CAR  CAU  NAN  177.50  30.0  2
 B0Q  Var_04    H1   CAA  NAX  CAW   63.75  30.0  2

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
 B0Q  plan-1  CAF  0.020
 B0Q  plan-1  CAK  0.020
 B0Q  plan-1  CAM  0.020
 B0Q  plan-1  CAR  0.020
 B0Q  plan-1  CAU  0.020
 B0Q  plan-1  NAN  0.020
 B0Q  plan-1  NAY  0.020
 B0Q  plan-1  H7   0.020
 B0Q  plan-1  H12  0.020
 B0Q  plan-2  CAC  0.020
 B0Q  plan-2  CAD  0.020
 B0Q  plan-2  CAE  0.020
 B0Q  plan-2  CAG  0.020
 B0Q  plan-2  CAH  0.020
 B0Q  plan-2  CAM  0.020
 B0Q  plan-2  CAS  0.020
 B0Q  plan-2  H5   0.020
 B0Q  plan-2  H6   0.020
 B0Q  plan-2  H8   0.020
 B0Q  plan-2  H9   0.020
 B0Q  plan-2  H4   0.020
 B0Q  plan-3  CAA  0.020
 B0Q  plan-3  CAI  0.020
 B0Q  plan-3  CAJ  0.020
 B0Q  plan-3  CAL  0.020
 B0Q  plan-3  CAT  0.020
 B0Q  plan-3  CAV  0.020
 B0Q  plan-3  CAW  0.020
 B0Q  plan-3  NAO  0.020
 B0Q  plan-3  NAP  0.020
 B0Q  plan-3  NAQ  0.020
 B0Q  plan-3  NAX  0.020
 B0Q  plan-3  H10  0.020
 B0Q  plan-3  H11  0.020
 B0Q  plan-3  H13  0.020
 B0Q  plan-4  CAR  0.020
 B0Q  plan-4  CAT  0.020
 B0Q  plan-4  CAU  0.020
 B0Q  plan-4  NAQ  0.020
 B0Q  plan-4  OAB  0.020
 B0Q  plan-4  H16  0.020

