# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:25:11 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(c4C)c5nonc5N)c3)sc2C1
#
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
 B4V  B4V  1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide  ligand  57  35  .  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_B4V
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
 B4V  C1   C  CR5   0  -0.296   7.3643  -1.2487   0.1080
 B4V  C2   C  CR5   0   0.338   7.5488  -0.0925  -0.5700
 B4V  C3   C  CH2   0  -0.509   8.8954   0.3173  -1.0603
 B4V  C4   C  CH2   0  -0.295   9.8490  -0.8700  -0.9843
 B4V  C6   C  CH2   0  -0.302   8.4541  -2.2135   0.4369
 B4V  C7   C  CR6   0   0.149  -0.4445   1.4358   0.8761
 B4V  C8   C  CR16  0  -0.284  -0.6234   2.2900  -0.2118
 B4V  C9   C  CR16  0  -0.223   0.3757   2.4427  -1.1584
 B4V  C10  C  CR16  0  -0.304   1.5753   1.7576  -1.0256
 B4V  C11  C  CR6   0  -0.024   1.7707   0.9091   0.0595
 B4V  C12  C  CR16  0  -0.329   0.7497   0.7427   0.9955
 B4V  C13  C  C     0   0.557   3.0243   0.1370   0.2537
 B4V  O16  O  O     0  -0.450   3.0670  -0.9052   0.8845
 B4V  C17  C  CR5   0   0.289   5.3953   0.0946  -0.2359
 B4V  C20  C  CR5   0  -0.032  -4.9321   0.5595   0.4731
 B4V  N22  N  NH1   0  -0.633  -2.7325   0.6758   1.3467
 B4V  O23  O  O     0  -0.482  -3.9645   2.5769   1.2210
 B4V  N5   N  NT    0  -0.419   9.7371  -1.5484   0.2971
 B4V  N15  N  NH1   0  -0.715   4.1465   0.6668  -0.3023
 B4V  N18  N  N     0  -0.445   6.4264   0.6693  -0.7612
 B4V  S19  S  S2    0   0.228   5.7017  -1.4221   0.5452
 B4V  C21  C  C     0   0.530  -3.8387   1.3726   1.0462
 B4V  C24  C  CR5   0   0.386  -6.1945   0.9551   0.0921
 B4V  N25  N  NR5   0  -0.420  -6.7354  -0.2036  -0.3588
 B4V  N26  N  N     0  -0.085  -5.8740  -1.2258  -0.2568
 B4V  N27  N  N     0  -0.280  -4.7999  -0.7687   0.2409
 B4V  C28  C  CH3   0  -0.741  -6.9046   2.2535   0.1230
 B4V  C29  C  CR5   0   0.434  -7.9932  -0.4618  -0.8840
 B4V  C30  C  CR5   0   0.394  -8.6965  -1.7123  -0.8940
 B4V  N31  N  N     0  -0.176  -9.8349  -1.4880  -1.4820
 B4V  O32  O  O     0  -0.212  -9.8452  -0.1702  -1.8075
 B4V  N33  N  N     0  -0.110  -8.7184   0.4362  -1.4543
 B4V  N34  N  NH2   0  -0.838  -8.3197  -2.8869  -0.3484
 B4V  C35  C  CH3   0  -0.522  10.8185  -2.4847   0.5071
 B4V  H1   H  HCH2  0   0.250   8.8350   0.6787  -2.0893
 B4V  H2   H  HCH2  0   0.249   9.2752   1.1475  -0.4574
 B4V  H3   H  HCH2  0   0.203   9.6522  -1.5604  -1.8223
 B4V  H4   H  HCH2  0   0.245  10.8752  -0.5184  -1.1019
 B4V  H5   H  HCH2  0   0.257   8.3546  -2.5802   1.4624
 B4V  H6   H  HCH2  0   0.218   8.3783  -3.0981  -0.2203
 B4V  H7   H  HCR6  0   0.264  -1.5488   2.8434  -0.3165
 B4V  H8   H  HCR6  0   0.270   0.2241   3.0987  -2.0049
 B4V  H9   H  HCR6  0   0.267   2.3324   1.8787  -1.7899
 B4V  H10  H  HCR6  0   0.264   0.8980   0.0718   1.8326
 B4V  H11  H  HCH2  0   0.280  -1.1866   0.6352   2.7201
 B4V  H12  H  HCH2  0   0.275  -1.8001   2.2314   2.3349
 B4V  H13  H  HNH1  0   0.412  -2.7136  -0.3106   1.1360
 B4V  H15  H  HNH1  0   0.432   4.1190   1.5716  -0.7509
 B4V  H16  H  HCH3  0   0.278  -7.0077   2.6643  -0.8813
 B4V  H17  H  HCH3  0   0.272  -7.9051   2.1445   0.5402
 B4V  H18  H  HCH3  0   0.284  -6.3484   2.9610   0.7270
 B4V  H19  H  HNH2  0   0.408  -8.8602  -3.6952  -0.6131
 B4V  H20  H  HNH2  0   0.413  -7.3287  -3.0529  -0.2787
 B4V  H21  H  HCH3  0   0.239  11.7747  -1.9612   0.4846
 B4V  H22  H  HCH3  0   0.235  10.7199  -2.9551   1.4868
 B4V  H23  H  HCH3  0   0.196  10.8540  -3.2865  -0.2466
 B4V  C14  C  CH2   0  -0.389  -1.5370   1.2666   1.9027

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
 B4V  N34  C30  single    1.349  0.020  1.349
 B4V  C30  N31  aromatic  1.301  0.020  1.301
 B4V  C30  C29  aromatic  1.435  0.020  1.435
 B4V  N31  O32  aromatic  1.357  0.020  1.357
 B4V  C10  C9   aromatic  1.388  0.020  1.388
 B4V  C10  C11  aromatic  1.391  0.020  1.391
 B4V  C9   C8   aromatic  1.385  0.020  1.385
 B4V  O16  C13  double    1.219  0.020  1.219
 B4V  N26  N25  aromatic  1.341  0.020  1.341
 B4V  N26  N27  aromatic  1.269  0.020  1.269
 B4V  C13  C11  single    1.485  0.020  1.485
 B4V  C13  N15  single    1.360  0.020  1.360
 B4V  S19  C17  aromatic  1.733  0.020  1.733
 B4V  S19  C1   aromatic  1.728  0.020  1.728
 B4V  C11  C12  aromatic  1.395  0.020  1.395
 B4V  C29  N25  single    1.387  0.020  1.387
 B4V  C29  N33  aromatic  1.287  0.020  1.287
 B4V  O32  N33  aromatic  1.327  0.020  1.327
 B4V  N15  C17  single    1.375  0.020  1.375
 B4V  C17  N18  aromatic  1.292  0.020  1.292
 B4V  C1   C6   single    1.492  0.020  1.492
 B4V  C1   C2   aromatic  1.353  0.020  1.353
 B4V  C6   N5   single    1.452  0.020  1.452
 B4V  N25  C24  aromatic  1.356  0.020  1.356
 B4V  N27  C20  aromatic  1.355  0.020  1.355
 B4V  C8   C7   aromatic  1.395  0.020  1.395
 B4V  N18  C2   aromatic  1.370  0.020  1.370
 B4V  C2   C3   single    1.491  0.020  1.491
 B4V  C3   C4   single    1.525  0.020  1.525
 B4V  C4   N5   single    1.454  0.020  1.454
 B4V  C12  C7   aromatic  1.386  0.020  1.386
 B4V  C7   C14  single    1.509  0.020  1.509
 B4V  N5   C35  single    1.446  0.020  1.446
 B4V  C24  C20  aromatic  1.377  0.020  1.377
 B4V  C24  C28  single    1.480  0.020  1.480
 B4V  C20  C21  single    1.478  0.020  1.478
 B4V  N22  C21  single    1.341  0.020  1.341
 B4V  N22  C14  single    1.445  0.020  1.445
 B4V  C21  O23  double    1.223  0.020  1.223
 B4V  C3   H1   single    0.970  0.020  1.090
 B4V  C3   H2   single    0.970  0.020  1.090
 B4V  C4   H3   single    0.970  0.020  1.090
 B4V  C4   H4   single    0.970  0.020  1.090
 B4V  C6   H5   single    0.970  0.020  1.090
 B4V  C6   H6   single    0.970  0.020  1.090
 B4V  C8   H7   single    0.930  0.020  1.080
 B4V  C9   H8   single    0.930  0.020  1.080
 B4V  C10  H9   single    0.930  0.020  1.080
 B4V  C12  H10  single    0.930  0.020  1.080
 B4V  C14  H11  single    0.970  0.020  1.090
 B4V  C14  H12  single    0.970  0.020  1.090
 B4V  N22  H13  single    0.860  0.020  1.020
 B4V  N15  H15  single    0.860  0.020  1.020
 B4V  C28  H16  single    0.970  0.020  1.090
 B4V  C28  H17  single    0.970  0.020  1.090
 B4V  C28  H18  single    0.970  0.020  1.090
 B4V  N34  H19  single    0.890  0.020  1.040
 B4V  N34  H20  single    0.890  0.020  1.040
 B4V  C35  H21  single    0.970  0.020  1.090
 B4V  C35  H22  single    0.970  0.020  1.090
 B4V  C35  H23  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
 B4V  S19  C1   C6   125.59  3.000
 B4V  C6   C1   C2   124.29  3.000
 B4V  S19  C1   C2   110.11  3.000
 B4V  N18  C2   C3   122.78  3.000
 B4V  C3   C2   C1   121.53  3.000
 B4V  N18  C2   C1   115.69  3.000
 B4V  H2   C3   H1   106.70  3.000
 B4V  H2   C3   C4   110.26  3.000
 B4V  H1   C3   C4   109.83  3.000
 B4V  H2   C3   C2   109.94  3.000
 B4V  H1   C3   C2   110.54  3.000
 B4V  C4   C3   C2   109.54  3.000
 B4V  H4   C4   H3   106.71  3.000
 B4V  H4   C4   N5   108.53  3.000
 B4V  H3   C4   N5   111.32  3.000
 B4V  H4   C4   C3   109.38  3.000
 B4V  H3   C4   C3   109.74  3.000
 B4V  N5   C4   C3   111.05  3.000
 B4V  H6   C6   H5   106.45  3.000
 B4V  H6   C6   N5   111.72  3.000
 B4V  H5   C6   N5   108.92  3.000
 B4V  H6   C6   C1   109.66  3.000
 B4V  H5   C6   C1   110.92  3.000
 B4V  N5   C6   C1   109.15  3.000
 B4V  C14  C7   C12  120.62  3.000
 B4V  C14  C7   C8   120.43  3.000
 B4V  C12  C7   C8   118.95  3.000
 B4V  H7   C8   C9   119.59  3.000
 B4V  H7   C8   C7   119.86  3.000
 B4V  C9   C8   C7   120.55  3.000
 B4V  H8   C9   C10  119.70  3.000
 B4V  H8   C9   C8   120.05  3.000
 B4V  C10  C9   C8   120.25  3.000
 B4V  H9   C10  C11  121.38  3.000
 B4V  H9   C10  C9   118.79  3.000
 B4V  C11  C10  C9   119.81  3.000
 B4V  C13  C11  C12  117.90  3.000
 B4V  C12  C11  C10  119.56  3.000
 B4V  C13  C11  C10  122.52  3.000
 B4V  H10  C12  C11  119.49  3.000
 B4V  H10  C12  C7   119.63  3.000
 B4V  C11  C12  C7   120.87  3.000
 B4V  N15  C13  O16  121.05  3.000
 B4V  N15  C13  C11  116.14  3.000
 B4V  O16  C13  C11  122.80  3.000
 B4V  S19  C17  N18  115.56  3.000
 B4V  N18  C17  N15  121.33  3.000
 B4V  S19  C17  N15  123.11  3.000
 B4V  N27  C20  C24  108.89  3.000
 B4V  C24  C20  C21  128.87  3.000
 B4V  N27  C20  C21  122.24  3.000
 B4V  H13  N22  C21  118.46  3.000
 B4V  H13  N22  C14  117.69  3.000
 B4V  C21  N22  C14  123.79  3.000
 B4V  C35  N5   C6   110.51  3.000
 B4V  C35  N5   C4   111.87  3.000
 B4V  C6   N5   C4   111.50  3.000
 B4V  H15  N15  C17  114.76  3.000
 B4V  H15  N15  C13  120.53  3.000
 B4V  C17  N15  C13  124.58  3.000
 B4V  C17  N18  C2   110.47  3.000
 B4V  C17  S19  C1    88.18  3.000
 B4V  O23  C21  N22  124.34  3.000
 B4V  O23  C21  C20  121.38  3.000
 B4V  N22  C21  C20  114.27  3.000
 B4V  C28  C24  N25  124.41  3.000
 B4V  C28  C24  C20  133.33  3.000
 B4V  N25  C24  C20  102.26  3.000
 B4V  C29  N25  N26  118.00  3.000
 B4V  C29  N25  C24  130.29  3.000
 B4V  N26  N25  C24  111.71  3.000
 B4V  N27  N26  N25  107.40  3.000
 B4V  N26  N27  C20  109.74  3.000
 B4V  H18  C28  H17  108.85  3.000
 B4V  H18  C28  H16  108.41  3.000
 B4V  H17  C28  H16  107.68  3.000
 B4V  H18  C28  C24  109.76  3.000
 B4V  H17  C28  C24  111.15  3.000
 B4V  H16  C28  C24  110.90  3.000
 B4V  N33  C29  C30  109.19  3.000
 B4V  N33  C29  N25  123.27  3.000
 B4V  C30  C29  N25  127.54  3.000
 B4V  N34  C30  N31  125.28  3.000
 B4V  N31  C30  C29  106.37  3.000
 B4V  N34  C30  C29  128.26  3.000
 B4V  O32  N31  C30  106.41  3.000
 B4V  N33  O32  N31  111.92  3.000
 B4V  O32  N33  C29  106.10  3.000
 B4V  H20  N34  H19  114.43  3.000
 B4V  H20  N34  C30  116.52  3.000
 B4V  H19  N34  C30  116.26  3.000
 B4V  H23  C35  H22  107.68  3.000
 B4V  H23  C35  H21  107.89  3.000
 B4V  H22  C35  H21  107.74  3.000
 B4V  H23  C35  N5   113.35  3.000
 B4V  H22  C35  N5   110.00  3.000
 B4V  H21  C35  N5   110.00  3.000
 B4V  H12  C14  H11  107.04  3.000
 B4V  H12  C14  N22  108.36  3.000
 B4V  H11  C14  N22  108.51  3.000
 B4V  H12  C14  C7   110.22  3.000
 B4V  H11  C14  C7   110.01  3.000
 B4V  N22  C14  C7   112.53  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
 B4V  CONST_01  N18  C17  S19  C1      0.00   0.0  0
 B4V  CONST_02  C17  N18  C2   C1      0.00   0.0  0
 B4V  CONST_03  C17  S19  C1   C2      0.00   0.0  0
 B4V  CONST_04  S19  C17  N18  C2      0.00   0.0  0
 B4V  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 B4V  CONST_06  C10  C11  C12  C7      0.00   0.0  0
 B4V  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 B4V  CONST_08  C11  C12  C7   C8      0.00   0.0  0
 B4V  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 B4V  CONST_10  C12  C7   C8   C9      0.00   0.0  0
 B4V  CONST_11  N25  N26  N27  C20     0.00   0.0  0
 B4V  CONST_12  N26  N25  C24  C20     0.00   0.0  0
 B4V  CONST_13  C29  N25  C24  C20   180.00   0.0  0
 B4V  CONST_14  S19  C1   C2   N18     0.00   0.0  0
 B4V  CONST_15  N27  N26  N25  C24     0.00   0.0  0
 B4V  CONST_18  N26  N27  C20  C24     0.00   0.0  0
 B4V  CONST_19  N31  C30  C29  N25   180.00   0.0  0
 B4V  CONST_20  O32  N33  C29  N25   180.00   0.0  0
 B4V  CONST_21  N27  C20  C24  N25     0.00   0.0  0
 B4V  CONST_24  C29  N25  N26  N27   180.00   0.0  0
 B4V  CONST_25  O32  N31  C30  C29     0.00   0.0  0
 B4V  CONST_26  N31  O32  N33  C29     0.00   0.0  0
 B4V  CONST_27  N33  O32  N31  C30     0.00   0.0  0
 B4V  CONST_28  O32  N33  C29  C30     0.00   0.0  0
 B4V  CONST_29  N33  C29  C30  N31     0.00   0.0  0
 B4V  CONST_30  N15  C17  S19  C1    180.00   0.0  0
 B4V  CONST_31  N15  C17  N18  C2    180.00   0.0  0
 B4V  CONST_32  C13  C11  C12  C7    180.00   0.0  0
 B4V  CONST_33  C13  C11  C10  C9    180.00   0.0  0
 B4V  CONST_34  C14  C7   C8   C9    180.00   0.0  0
 B4V  CONST_35  C14  C7   C12  C11   180.00   0.0  0
 B4V  CONST_36  N26  N27  C20  C21   180.00   0.0  0
 B4V  CONST_37  N25  C24  C20  C21   180.00   0.0  0
 B4V  CONST_38  N34  C30  C29  N25     0.00   0.0  0
 B4V  CONST_39  C28  C24  N25  N26   180.00   0.0  0
 B4V  CONST_40  C28  C24  C20  N27   180.00   0.0  0
 B4V  CONST_41  C29  N25  C24  C28     0.00   0.0  0
 B4V  CONST_42  N34  C30  N31  O32   180.00   0.0  0
 B4V  CONST_43  N34  C30  C29  N33   180.00   0.0  0
 B4V  CONST_44  H8   C9   C8   C7    180.00   0.0  0
 B4V  CONST_45  H9   C10  C9   C8    180.00   0.0  0
 B4V  CONST_46  H10  C12  C7   C8    180.00   0.0  0
 B4V  CONST_47  H7   C8   C9   C10   180.00   0.0  0
 B4V  CONST_48  C17  N15  C13  C11   180.00   0.0  0
 B4V  CONST_49  S19  C17  N15  C13     0.00   0.0  0
 B4V  CONST_50  N18  C17  N15  C13   180.00   0.0  0
 B4V  CONST_51  H15  N15  C17  N18     0.00   0.0  0
 B4V  CONST_52  H19  N34  C30  C29   180.00   0.0  0
 B4V  CONST_54  C20  C21  N22  C14   180.00   0.0  0
 B4V  CONST_55  C17  N15  C13  O16     0.00   0.0  0
 B4V  CONST_56  H13  N22  C21  C20     0.00   0.0  0
 B4V  CONST_57  O23  C21  N22  C14     0.00   0.0  0
 B4V  Var_01    C4   N5   C6   C1    -50.43  30.0  1
 B4V  Var_02    C4   C3   C2   C1     13.78  30.0  1
 B4V  Var_03    N5   C6   C1   C2     17.34  30.0  1
 B4V  Var_04    N5   C4   C3   C2    -46.29  30.0  1
 B4V  Var_05    C6   N5   C4   C3     68.18  30.0  1
 B4V  Var_06    N22  C14  C7   C8     63.93  30.0  2
 B4V  Var_07    O16  C13  C11  C10  -154.31  30.0  2
 B4V  Var_08    N27  C20  C21  N22    -1.80  30.0  1
 B4V  Var_09    H21  C35  N5   C4     59.92  30.0  3
 B4V  Var_10    H16  C28  C24  C20   107.57  30.0  2
 B4V  Var_11    C21  N22  C14  C7   -103.06  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
 B4V  plan-1  C20  0.020
 B4V  plan-1  C21  0.020
 B4V  plan-1  C24  0.020
 B4V  plan-1  N25  0.020
 B4V  plan-1  N26  0.020
 B4V  plan-1  N27  0.020
 B4V  plan-1  C28  0.020
 B4V  plan-1  C29  0.020
 B4V  plan-2  N25  0.020
 B4V  plan-2  C29  0.020
 B4V  plan-2  C30  0.020
 B4V  plan-2  N31  0.020
 B4V  plan-2  O32  0.020
 B4V  plan-2  N33  0.020
 B4V  plan-2  N34  0.020
 B4V  plan-3  C7   0.020
 B4V  plan-3  C8   0.020
 B4V  plan-3  C9   0.020
 B4V  plan-3  C10  0.020
 B4V  plan-3  C11  0.020
 B4V  plan-3  C12  0.020
 B4V  plan-3  C13  0.020
 B4V  plan-3  H7   0.020
 B4V  plan-3  H8   0.020
 B4V  plan-3  H9   0.020
 B4V  plan-3  H10  0.020
 B4V  plan-3  C14  0.020
 B4V  plan-4  C11  0.020
 B4V  plan-4  C13  0.020
 B4V  plan-4  O16  0.020
 B4V  plan-4  C17  0.020
 B4V  plan-4  N15  0.020
 B4V  plan-4  H15  0.020
 B4V  plan-5  C20  0.020
 B4V  plan-5  N22  0.020
 B4V  plan-5  O23  0.020
 B4V  plan-5  C21  0.020
 B4V  plan-5  H13  0.020
 B4V  plan-5  C14  0.020
 B4V  plan-6  C1   0.020
 B4V  plan-6  C2   0.020
 B4V  plan-6  C3   0.020
 B4V  plan-6  C6   0.020
 B4V  plan-6  C17  0.020
 B4V  plan-6  N15  0.020
 B4V  plan-6  N18  0.020
 B4V  plan-6  S19  0.020
 B4V  plan-7  C30  0.020
 B4V  plan-7  N34  0.020
 B4V  plan-7  H19  0.020
 B4V  plan-7  H20  0.020

