# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 09:31:24 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2nnn(CCN)n2
#
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
 RZK  RZK  2-[5-(4-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine  ligand  29  16  .  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_RZK
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
 RZK  C3   C  CR5   0   0.356  -31.1749   1.8025   0.7694
 RZK  C11  C  CR16  0  -0.326  -27.8561   0.1622   1.3489
 RZK  C12  C  CR16  0  -0.365  -28.1353   0.5044  -1.0184
 RZK  C15  C  CH2   0  -0.294  -35.2955   2.3699  -0.2062
 RZK  C16  C  CH3   0  -0.437  -25.5945  -0.6468  -1.3756
 RZK  N1   N  N     0  -0.276  -31.9453   2.3425  -0.1587
 RZK  N2   N  N     0  -0.344  -31.7511   1.8896   1.9814
 RZK  N4   N  N     0  -0.065  -32.8847   2.4863   1.8052
 RZK  N5   N  NR5   0  -0.078  -32.9769   2.7465   0.5361
 RZK  C6   C  CR6   0   0.017  -29.8728   1.1984   0.5183
 RZK  C7   C  CH2   0  -0.307  -34.1542   3.3624  -0.0480
 RZK  C8   C  CR16  0  -0.270  -29.3756   1.0748  -0.7748
 RZK  C9   C  CR16  0  -0.264  -29.0919   0.7304   1.5776
 RZK  C10  C  CR6   0   0.385  -27.3623   0.0442   0.0465
 RZK  N13  N  NH2   0  -0.792  -34.9059   1.2528  -1.0424
 RZK  O14  O  O2    0  -0.462  -26.1506  -0.5179  -0.0815
 RZK  H1   H  HCR6  0   0.266  -27.2593  -0.1948   2.1787
 RZK  H2   H  HCR6  0   0.282  -27.7919   0.4280  -2.0409
 RZK  H3   H  HCH2  0   0.223  -36.1572   2.9412  -0.5745
 RZK  H4   H  HCH2  0   0.241  -35.5725   1.9916   0.7797
 RZK  H5   H  HCH3  0   0.260  -24.6184  -1.1079  -1.2473
 RZK  H6   H  HCH3  0   0.231  -26.2036  -1.2860  -2.0196
 RZK  H7   H  HCH3  0   0.230  -25.4649   0.3233  -1.8620
 RZK  H8   H  HCH2  0   0.281  -33.8485   3.7736  -1.0084
 RZK  H9   H  HCH2  0   0.286  -34.4534   4.1882   0.5954
 RZK  H10  H  HCR6  0   0.261  -29.9596   1.4245  -1.6163
 RZK  H11  H  HCR6  0   0.257  -29.4517   0.8142   2.5947
 RZK  H12  H  HNH2  0   0.356  -35.6223   0.5400  -1.0105
 RZK  H13  H  HNH2  0   0.346  -34.8468   1.5498  -2.0084

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
 RZK  C16  O14  single    1.414  0.020  1.414
 RZK  N13  C15  single    1.449  0.020  1.449
 RZK  C12  C8   aromatic  1.387  0.020  1.387
 RZK  C12  C10  aromatic  1.394  0.020  1.394
 RZK  C15  C7   single    1.521  0.020  1.521
 RZK  C8   C6   aromatic  1.391  0.020  1.391
 RZK  O14  C10  single    1.342  0.020  1.342
 RZK  C10  C11  aromatic  1.398  0.020  1.398
 RZK  C7   N5   single    1.451  0.020  1.451
 RZK  N1   N5   aromatic  1.308  0.020  1.308
 RZK  N1   C3   aromatic  1.322  0.020  1.322
 RZK  N5   N4   aromatic  1.299  0.020  1.299
 RZK  C6   C3   single    1.457  0.020  1.457
 RZK  C6   C9   aromatic  1.397  0.020  1.397
 RZK  C3   N2   aromatic  1.345  0.020  1.345
 RZK  C11  C9   aromatic  1.379  0.020  1.379
 RZK  N4   N2   aromatic  1.293  0.020  1.293
 RZK  C11  H1   single    0.930  0.020  1.080
 RZK  C12  H2   single    0.930  0.020  1.080
 RZK  C15  H3   single    0.970  0.020  1.090
 RZK  C15  H4   single    0.970  0.020  1.090
 RZK  C16  H5   single    0.970  0.020  1.090
 RZK  C16  H6   single    0.970  0.020  1.090
 RZK  C16  H7   single    0.970  0.020  1.090
 RZK  C7   H8   single    0.970  0.020  1.090
 RZK  C7   H9   single    0.970  0.020  1.090
 RZK  C8   H10  single    0.930  0.020  1.080
 RZK  C9   H11  single    0.930  0.020  1.080
 RZK  N13  H12  single    0.890  0.020  1.040
 RZK  N13  H13  single    0.890  0.020  1.040

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
 RZK  C6   C3   N2   124.40  3.000
 RZK  N2   C3   N1   110.90  3.000
 RZK  C6   C3   N1   124.70  3.000
 RZK  H1   C11  C10  119.44  3.000
 RZK  H1   C11  C9   120.18  3.000
 RZK  C10  C11  C9   120.38  3.000
 RZK  H2   C12  C10  121.53  3.000
 RZK  H2   C12  C8   118.63  3.000
 RZK  C10  C12  C8   119.84  3.000
 RZK  H4   C15  H3   106.52  3.000
 RZK  H4   C15  N13  108.80  3.000
 RZK  H3   C15  N13  114.76  3.000
 RZK  H4   C15  C7   108.82  3.000
 RZK  H3   C15  C7   106.52  3.000
 RZK  N13  C15  C7   111.19  3.000
 RZK  H7   C16  H6   108.84  3.000
 RZK  H7   C16  H5   108.82  3.000
 RZK  H6   C16  H5   108.78  3.000
 RZK  H7   C16  O14  111.90  3.000
 RZK  H6   C16  O14  111.92  3.000
 RZK  H5   C16  O14  106.48  3.000
 RZK  N5   N1   C3   102.29  3.000
 RZK  N4   N2   C3   106.42  3.000
 RZK  N5   N4   N2   106.73  3.000
 RZK  C7   N5   N4   122.40  3.000
 RZK  N4   N5   N1   113.66  3.000
 RZK  C7   N5   N1   123.86  3.000
 RZK  C9   C6   C8   118.39  3.000
 RZK  C9   C6   C3   120.52  3.000
 RZK  C8   C6   C3   121.10  3.000
 RZK  H9   C7   H8   108.18  3.000
 RZK  H9   C7   N5   107.88  3.000
 RZK  H8   C7   N5   106.72  3.000
 RZK  H9   C7   C15  110.50  3.000
 RZK  H8   C7   C15  111.43  3.000
 RZK  N5   C7   C15  111.94  3.000
 RZK  H10  C8   C6   120.08  3.000
 RZK  H10  C8   C12  118.61  3.000
 RZK  C6   C8   C12  121.31  3.000
 RZK  H11  C9   C6   120.06  3.000
 RZK  H11  C9   C11  119.06  3.000
 RZK  C6   C9   C11  120.88  3.000
 RZK  O14  C10  C12  124.48  3.000
 RZK  O14  C10  C11  116.31  3.000
 RZK  C12  C10  C11  119.21  3.000
 RZK  H13  N13  H12  106.16  3.000
 RZK  H13  N13  C15  109.89  3.000
 RZK  H12  N13  C15  109.56  3.000
 RZK  C10  O14  C16  118.72  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
 RZK  CONST_01  N4   N5   N1   C3     0.00   0.0  0
 RZK  CONST_02  C12  C8   C6   C3   180.00   0.0  0
 RZK  CONST_03  C11  C9   C6   C3   180.00   0.0  0
 RZK  CONST_04  N5   N4   N2   C3     0.00   0.0  0
 RZK  CONST_05  C8   C12  C10  C11    0.00   0.0  0
 RZK  CONST_06  C8   C6   C9   C11    0.00   0.0  0
 RZK  CONST_07  C9   C6   C8   C12    0.00   0.0  0
 RZK  CONST_08  C9   C11  C10  C12    0.00   0.0  0
 RZK  CONST_09  N2   N4   N5   N1     0.00   0.0  0
 RZK  CONST_10  C8   C6   C3   N1     0.00   0.0  0
 RZK  CONST_11  C9   C6   C3   N1   180.00   0.0  0
 RZK  CONST_12  N4   N2   C3   N1     0.00   0.0  0
 RZK  CONST_13  N5   N1   C3   N2     0.00   0.0  0
 RZK  CONST_14  C8   C6   C3   N2   180.00   0.0  0
 RZK  CONST_15  C9   C6   C3   N2     0.00   0.0  0
 RZK  CONST_16  C6   C3   N2   N4   180.00   0.0  0
 RZK  CONST_17  C6   C3   N1   N5   180.00   0.0  0
 RZK  CONST_18  C10  C12  C8   C6     0.00   0.0  0
 RZK  CONST_19  C10  C11  C9   C6     0.00   0.0  0
 RZK  CONST_20  C7   N5   N1   C3   180.00   0.0  0
 RZK  CONST_21  C7   N5   N4   N2   180.00   0.0  0
 RZK  CONST_22  O14  C10  C12  C8   180.00   0.0  0
 RZK  CONST_23  O14  C10  C11  C9   180.00   0.0  0
 RZK  CONST_24  H10  C8   C6   C3     0.00   0.0  0
 RZK  CONST_25  H11  C9   C6   C3     0.00   0.0  0
 RZK  CONST_26  H2   C12  C10  C11  180.00   0.0  0
 RZK  CONST_27  H1   C11  C10  C12  180.00   0.0  0
 RZK  Var_01    N1   N5   C7   C15   99.49  30.0  2
 RZK  Var_02    N13  C15  C7   N5   -58.79  30.0  1
 RZK  Var_03    H5   C16  O14  C10  179.21  30.0  3
 RZK  Var_04    H12  N13  C15  C7   170.91  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
 RZK  plan-1  C3   0.020
 RZK  plan-1  N1   0.020
 RZK  plan-1  N2   0.020
 RZK  plan-1  N4   0.020
 RZK  plan-1  N5   0.020
 RZK  plan-1  C6   0.020
 RZK  plan-1  C7   0.020
 RZK  plan-2  C3   0.020
 RZK  plan-2  C11  0.020
 RZK  plan-2  C12  0.020
 RZK  plan-2  C6   0.020
 RZK  plan-2  C8   0.020
 RZK  plan-2  C9   0.020
 RZK  plan-2  C10  0.020
 RZK  plan-2  O14  0.020
 RZK  plan-2  H1   0.020
 RZK  plan-2  H2   0.020
 RZK  plan-2  H10  0.020
 RZK  plan-2  H11  0.020

