# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:06:27 2021
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
#
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
 R6Z  R6Z  3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide  ligand  39  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6Z
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
 R6Z  C02  C  C     0   0.550  -11.6870  50.5441  34.1193
 R6Z  C03  C  CR6   0  -0.002  -10.2079  50.5781  33.8914
 R6Z  C04  C  CR16  0  -0.297   -9.3841  50.4708  35.0075
 R6Z  C05  C  CR6   0  -0.155   -8.0079  50.4888  34.8542
 R6Z  C06  C  CT    0   1.068   -7.1197  50.3533  36.0554
 R6Z  C10  C  CR16  0  -0.316   -7.4412  50.5819  33.5910
 R6Z  C11  C  CR6   0   0.105   -8.2611  50.6641  32.4729
 R6Z  C12  C  CR5   0   0.517   -7.7068  50.7546  31.1285
 R6Z  C17  C  CR16  0  -0.323   -9.6450  50.6670  32.6274
 R6Z  C19  C  CR6   0   0.420  -13.8173  51.3308  33.1526
 R6Z  C20  C  CR16  0  -0.395  -14.3266  52.4383  32.4792
 R6Z  C21  C  CR6   0   0.076  -15.6983  52.6349  32.3766
 R6Z  C22  C  CR5   0   0.500  -16.2378  53.7917  31.6737
 R6Z  C27  C  CR16  0  -0.287  -16.5769  51.7260  32.9620
 R6Z  C28  C  CR16  0  -0.234  -16.0649  50.6253  33.6254
 R6Z  C29  C  CR16  0  -0.295  -14.6973  50.4127  33.7244
 R6Z  F07  F  F     0  -0.303   -5.9592  50.9951  35.8927
 R6Z  F08  F  F     0  -0.309   -6.8259  49.0697  36.2994
 R6Z  F09  F  F     0  -0.301   -7.6922  50.8400  37.1587
 R6Z  N13  N  NR15  0  -0.507   -6.4271  50.6124  30.7745
 R6Z  N14  N  N     0  -0.064   -6.3223  50.7659  29.4672
 R6Z  N15  N  N     0  -0.133   -7.4994  50.9941  29.0353
 R6Z  N16  N  N     0  -0.340   -8.3828  50.9960  30.0287
 R6Z  N18  N  NH1   0  -0.769  -12.4254  51.1911  33.1840
 R6Z  N23  N  NR15  0  -0.502  -15.5726  54.6184  30.8616
 R6Z  N24  N  N     0  -0.070  -16.4004  55.5454  30.4139
 R6Z  N25  N  N     0  -0.138  -17.5360  55.2942  30.9343
 R6Z  N26  N  N     0  -0.342  -17.4793  54.2213  31.7181
 R6Z  O01  O  O     0  -0.445  -12.1547  49.9815  35.0901
 R6Z  H1   H  HCR6  0   0.289   -9.8326  50.3846  35.9879
 R6Z  H2   H  HCR6  0   0.280   -6.3648  50.5936  33.4829
 R6Z  H3   H  HCR6  0   0.286  -10.2649  50.7107  31.7411
 R6Z  H4   H  HCR6  0   0.272  -13.6319  53.1501  32.0484
 R6Z  H5   H  HCR6  0   0.269  -17.6453  51.8743  32.8881
 R6Z  H6   H  HCR6  0   0.273  -16.7404  49.9069  34.0698
 R6Z  H7   H  HCR6  0   0.286  -14.3351  49.5328  34.2310
 R6Z  H8   H  HNR5  0   0.455   -5.6073  50.4059  31.3284
 R6Z  H9   H  HNH1  0   0.429  -11.9272  51.7628  32.5192
 R6Z  H10  H  HNR5  0   0.452  -14.6087  54.6090  30.5593

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
 R6Z  N24  N25  aromatic  1.274  0.020  1.274
 R6Z  N24  N23  aromatic  1.321  0.020  1.321
 R6Z  N15  N14  aromatic  1.274  0.020  1.274
 R6Z  N15  N16  aromatic  1.329  0.020  1.329
 R6Z  N25  N26  aromatic  1.330  0.020  1.330
 R6Z  N23  C22  aromatic  1.336  0.020  1.336
 R6Z  N14  N13  aromatic  1.320  0.020  1.320
 R6Z  N16  C12  aromatic  1.313  0.020  1.313
 R6Z  N26  C22  aromatic  1.314  0.020  1.314
 R6Z  C22  C21  single    1.457  0.020  1.457
 R6Z  N13  C12  aromatic  1.335  0.020  1.335
 R6Z  C12  C11  single    1.457  0.020  1.457
 R6Z  C21  C20  aromatic  1.390  0.020  1.390
 R6Z  C21  C27  aromatic  1.393  0.020  1.393
 R6Z  C20  C19  aromatic  1.393  0.020  1.393
 R6Z  C11  C17  aromatic  1.392  0.020  1.392
 R6Z  C11  C10  aromatic  1.389  0.020  1.389
 R6Z  C17  C03  aromatic  1.387  0.020  1.387
 R6Z  C10  C05  aromatic  1.388  0.020  1.388
 R6Z  N18  C19  single    1.399  0.020  1.399
 R6Z  N18  C02  single    1.356  0.020  1.356
 R6Z  C27  C28  aromatic  1.383  0.020  1.383
 R6Z  C19  C29  aromatic  1.394  0.020  1.394
 R6Z  C03  C02  single    1.497  0.020  1.497
 R6Z  C03  C04  aromatic  1.391  0.020  1.391
 R6Z  C02  O01  double    1.216  0.020  1.216
 R6Z  C05  C04  aromatic  1.385  0.020  1.385
 R6Z  C05  C06  single    1.500  0.020  1.500
 R6Z  C28  C29  aromatic  1.387  0.020  1.387
 R6Z  F08  C06  single    1.339  0.020  1.339
 R6Z  C06  F07  single    1.336  0.020  1.336
 R6Z  C06  F09  single    1.335  0.020  1.335
 R6Z  C04  H1   single    0.930  0.020  1.080
 R6Z  C10  H2   single    0.930  0.020  1.080
 R6Z  C17  H3   single    0.930  0.020  1.080
 R6Z  C20  H4   single    0.930  0.020  1.080
 R6Z  C27  H5   single    0.930  0.020  1.080
 R6Z  C28  H6   single    0.930  0.020  1.080
 R6Z  C29  H7   single    0.930  0.020  1.080
 R6Z  N13  H8   single    0.860  0.020  1.020
 R6Z  N18  H9   single    0.860  0.020  1.020
 R6Z  N23  H10  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
 R6Z  O01  C02  N18  124.20  3.000
 R6Z  O01  C02  C03  120.81  3.000
 R6Z  N18  C02  C03  114.98  3.000
 R6Z  C17  C03  C04  119.73  3.000
 R6Z  C04  C03  C02  117.46  3.000
 R6Z  C17  C03  C02  122.78  3.000
 R6Z  H1   C04  C05  120.89  3.000
 R6Z  H1   C04  C03  119.20  3.000
 R6Z  C05  C04  C03  119.91  3.000
 R6Z  C10  C05  C06  119.55  3.000
 R6Z  C06  C05  C04  119.91  3.000
 R6Z  C10  C05  C04  120.49  3.000
 R6Z  F09  C06  F08  107.03  3.000
 R6Z  F09  C06  F07  107.34  3.000
 R6Z  F08  C06  F07  106.98  3.000
 R6Z  F09  C06  C05  112.02  3.000
 R6Z  F07  C06  C05  111.93  3.000
 R6Z  F08  C06  C05  111.24  3.000
 R6Z  H2   C10  C11  120.41  3.000
 R6Z  H2   C10  C05  119.87  3.000
 R6Z  C11  C10  C05  119.72  3.000
 R6Z  C17  C11  C12  118.71  3.000
 R6Z  C17  C11  C10  119.83  3.000
 R6Z  C12  C11  C10  121.46  3.000
 R6Z  N16  C12  N13  106.91  3.000
 R6Z  N13  C12  C11  127.05  3.000
 R6Z  N16  C12  C11  126.04  3.000
 R6Z  H3   C17  C11  118.59  3.000
 R6Z  H3   C17  C03  121.10  3.000
 R6Z  C11  C17  C03  120.29  3.000
 R6Z  N18  C19  C29  123.57  3.000
 R6Z  C29  C19  C20  119.42  3.000
 R6Z  N18  C19  C20  117.00  3.000
 R6Z  H4   C20  C21  120.69  3.000
 R6Z  H4   C20  C19  118.69  3.000
 R6Z  C21  C20  C19  120.61  3.000
 R6Z  C27  C21  C22  119.15  3.000
 R6Z  C27  C21  C20  119.95  3.000
 R6Z  C22  C21  C20  120.89  3.000
 R6Z  N26  C22  N23  106.77  3.000
 R6Z  N26  C22  C21  126.36  3.000
 R6Z  N23  C22  C21  126.87  3.000
 R6Z  H5   C27  C28  120.50  3.000
 R6Z  H5   C27  C21  120.33  3.000
 R6Z  C28  C27  C21  119.16  3.000
 R6Z  H6   C28  C29  118.98  3.000
 R6Z  H6   C28  C27  119.62  3.000
 R6Z  C29  C28  C27  121.39  3.000
 R6Z  H7   C29  C28  119.32  3.000
 R6Z  H7   C29  C19  121.21  3.000
 R6Z  C28  C29  C19  119.47  3.000
 R6Z  H8   N13  N14  120.13  3.000
 R6Z  H8   N13  C12  130.83  3.000
 R6Z  N14  N13  C12  109.03  3.000
 R6Z  N15  N14  N13  106.44  3.000
 R6Z  N16  N15  N14  111.15  3.000
 R6Z  N15  N16  C12  106.47  3.000
 R6Z  H9   N18  C19  114.84  3.000
 R6Z  H9   N18  C02  117.14  3.000
 R6Z  C19  N18  C02  127.21  3.000
 R6Z  H10  N23  N24  120.20  3.000
 R6Z  H10  N23  C22  130.63  3.000
 R6Z  N24  N23  C22  109.16  3.000
 R6Z  N25  N24  N23  106.36  3.000
 R6Z  N26  N25  N24  111.21  3.000
 R6Z  N25  N26  C22  106.51  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
 R6Z  CONST_01  C12  C11  C17  C03  180.00   0.0  0
 R6Z  CONST_02  C10  C11  C17  C03    0.00   0.0  0
 R6Z  CONST_03  C10  C05  C04  C03    0.00   0.0  0
 R6Z  CONST_04  C11  C17  C03  C04    0.00   0.0  0
 R6Z  CONST_05  C11  C10  C05  C04    0.00   0.0  0
 R6Z  CONST_06  C12  C11  C10  C05  180.00   0.0  0
 R6Z  CONST_07  C17  C11  C10  C05    0.00   0.0  0
 R6Z  CONST_08  C17  C03  C04  C05    0.00   0.0  0
 R6Z  CONST_09  N16  C12  C11  C10  180.00   0.0  0
 R6Z  CONST_10  N13  C12  C11  C10    0.00   0.0  0
 R6Z  CONST_11  N15  N16  C12  C11  180.00   0.0  0
 R6Z  CONST_12  N14  N13  C12  C11  180.00   0.0  0
 R6Z  CONST_13  N14  N15  N16  C12    0.00   0.0  0
 R6Z  CONST_14  N15  N14  N13  C12    0.00   0.0  0
 R6Z  CONST_15  N16  C12  C11  C17    0.00   0.0  0
 R6Z  CONST_16  N13  C12  C11  C17  180.00   0.0  0
 R6Z  CONST_17  C22  C21  C20  C19  180.00   0.0  0
 R6Z  CONST_18  C27  C21  C20  C19    0.00   0.0  0
 R6Z  CONST_19  C27  C28  C29  C19    0.00   0.0  0
 R6Z  CONST_20  N23  C22  C21  C20    0.00   0.0  0
 R6Z  CONST_21  N26  C22  C21  C20  180.00   0.0  0
 R6Z  CONST_22  C28  C27  C21  C20    0.00   0.0  0
 R6Z  CONST_23  C28  C29  C19  C20    0.00   0.0  0
 R6Z  CONST_24  N24  N23  C22  C21  180.00   0.0  0
 R6Z  CONST_25  N25  N26  C22  C21  180.00   0.0  0
 R6Z  CONST_26  C29  C19  C20  C21    0.00   0.0  0
 R6Z  CONST_27  C29  C28  C27  C21    0.00   0.0  0
 R6Z  CONST_28  N25  N24  N23  C22    0.00   0.0  0
 R6Z  CONST_29  N24  N25  N26  C22    0.00   0.0  0
 R6Z  CONST_30  C28  C27  C21  C22  180.00   0.0  0
 R6Z  CONST_31  N23  C22  C21  C27  180.00   0.0  0
 R6Z  CONST_32  N26  C22  C21  C27    0.00   0.0  0
 R6Z  CONST_33  N16  N15  N14  N13    0.00   0.0  0
 R6Z  CONST_34  N15  N16  C12  N13    0.00   0.0  0
 R6Z  CONST_35  N16  C12  N13  N14    0.00   0.0  0
 R6Z  CONST_36  N26  N25  N24  N23    0.00   0.0  0
 R6Z  CONST_37  N25  N26  C22  N23    0.00   0.0  0
 R6Z  CONST_38  N26  C22  N23  N24    0.00   0.0  0
 R6Z  CONST_39  C11  C17  C03  C02  180.00   0.0  0
 R6Z  CONST_40  C05  C04  C03  C02  180.00   0.0  0
 R6Z  CONST_41  C06  C05  C04  C03  180.00   0.0  0
 R6Z  CONST_42  C11  C10  C05  C06  180.00   0.0  0
 R6Z  CONST_43  N18  C19  C20  C21  180.00   0.0  0
 R6Z  CONST_44  N18  C19  C29  C28  180.00   0.0  0
 R6Z  CONST_45  H3   C17  C03  C04  180.00   0.0  0
 R6Z  CONST_46  H2   C10  C05  C04  180.00   0.0  0
 R6Z  CONST_47  H1   C04  C05  C10  180.00   0.0  0
 R6Z  CONST_48  H8   N13  C12  C11    0.00   0.0  0
 R6Z  CONST_49  H6   C28  C29  C19  180.00   0.0  0
 R6Z  CONST_50  H5   C27  C21  C20  180.00   0.0  0
 R6Z  CONST_51  H7   C29  C19  C20  180.00   0.0  0
 R6Z  CONST_52  H10  N23  C22  C21    0.00   0.0  0
 R6Z  CONST_53  H4   C20  C21  C22    0.00   0.0  0
 R6Z  CONST_54  C19  N18  C02  C03  180.00   0.0  0
 R6Z  CONST_58  O01  C02  N18  C19    0.00   0.0  0
 R6Z  Var_01    N18  C02  C03  C04  153.18  30.0  2
 R6Z  Var_02    F08  C06  C05  C04   90.33  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
 R6Z  plan-1  C11  0.020
 R6Z  plan-1  C12  0.020
 R6Z  plan-1  N13  0.020
 R6Z  plan-1  N14  0.020
 R6Z  plan-1  N15  0.020
 R6Z  plan-1  N16  0.020
 R6Z  plan-1  H8   0.020
 R6Z  plan-2  C21  0.020
 R6Z  plan-2  C22  0.020
 R6Z  plan-2  N23  0.020
 R6Z  plan-2  N24  0.020
 R6Z  plan-2  N25  0.020
 R6Z  plan-2  N26  0.020
 R6Z  plan-2  H10  0.020
 R6Z  plan-3  C02  0.020
 R6Z  plan-3  C03  0.020
 R6Z  plan-3  C04  0.020
 R6Z  plan-3  C05  0.020
 R6Z  plan-3  C06  0.020
 R6Z  plan-3  C10  0.020
 R6Z  plan-3  C11  0.020
 R6Z  plan-3  C12  0.020
 R6Z  plan-3  C17  0.020
 R6Z  plan-3  H1   0.020
 R6Z  plan-3  H2   0.020
 R6Z  plan-3  H3   0.020
 R6Z  plan-4  C19  0.020
 R6Z  plan-4  C20  0.020
 R6Z  plan-4  C21  0.020
 R6Z  plan-4  C22  0.020
 R6Z  plan-4  C27  0.020
 R6Z  plan-4  C28  0.020
 R6Z  plan-4  C29  0.020
 R6Z  plan-4  N18  0.020
 R6Z  plan-4  H4   0.020
 R6Z  plan-4  H5   0.020
 R6Z  plan-4  H6   0.020
 R6Z  plan-4  H7   0.020
 R6Z  plan-5  C02  0.020
 R6Z  plan-5  C03  0.020
 R6Z  plan-5  C19  0.020
 R6Z  plan-5  N18  0.020
 R6Z  plan-5  O01  0.020
 R6Z  plan-5  H9   0.020

