# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:26:06 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN1CC(=O)N=N1
#
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
 Q9Z  Q9Z  3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one  ligand  24  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q9Z
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
 Q9Z  C01  C  CH3   0  -0.662  -3.4784   1.2114   0.5880
 Q9Z  C02  C  CH1   0  -0.242  -3.0321  -0.1509   0.0645
 Q9Z  C03  C  CH3   0  -0.649  -3.8805  -0.5605  -1.1350
 Q9Z  C04  C  CH2   0  -0.428  -1.5493  -0.1692  -0.3116
 Q9Z  C05  C  CH2   0  -0.274  -0.6336   0.0528   0.8872
 Q9Z  C07  C  CH2   0  -0.414   1.5432   0.9266  -0.1783
 Q9Z  C08  C  CR5   0   0.432   2.8556   0.1802  -0.2640
 Q9Z  N06  N  NR5   0  -0.240   0.7667  -0.0453   0.5361
 Q9Z  N10  N  N     0  -0.369   2.6608  -1.0474   0.3651
 Q9Z  N11  N  N     0   0.024   1.4542  -1.1027   0.7863
 Q9Z  H1   H  HCH3  0   0.217  -3.3292   1.9836  -0.1707
 Q9Z  H2   H  HCH3  0   0.232  -4.5392   1.1994   0.8425
 Q9Z  H3   H  HCH3  0   0.231  -2.9361   1.5167   1.4836
 Q9Z  H4   H  HCH1  0   0.223  -3.1859  -0.8923   0.8578
 Q9Z  H5   H  HCH3  0   0.215  -3.7683   0.1545  -1.9537
 Q9Z  H6   H  HCH3  0   0.227  -3.5977  -1.5452  -1.5109
 Q9Z  H7   H  HCH3  0   0.228  -4.9389  -0.5958  -0.8719
 Q9Z  H8   H  HCH2  0   0.242  -1.3004  -1.1360  -0.7577
 Q9Z  H9   H  HCH2  0   0.230  -1.3611   0.5935  -1.0748
 Q9Z  H10  H  HCH2  0   0.267  -0.7892   1.0353   1.3336
 Q9Z  H11  H  HCH2  0   0.274  -0.8199  -0.6959   1.6571
 Q9Z  H12  H  HCH2  0   0.331   1.6325   1.8621   0.3784
 Q9Z  H13  H  HCH2  0   0.326   1.1278   1.1453  -1.1646
 Q9Z  O09  O  O     0  -0.421   3.8871   0.5474  -0.7687

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
 Q9Z  C01  C02  single  1.526  0.020  1.526
 Q9Z  C03  C02  single  1.525  0.020  1.525
 Q9Z  C02  C04  single  1.530  0.020  1.530
 Q9Z  N10  N11  double  1.279  0.020  1.279
 Q9Z  N10  C08  single  1.393  0.020  1.393
 Q9Z  N11  N06  single  1.286  0.020  1.286
 Q9Z  O09  C08  double  1.206  0.020  1.206
 Q9Z  C08  C07  single  1.512  0.020  1.512
 Q9Z  C04  C05  single  1.525  0.020  1.525
 Q9Z  N06  C05  single  1.447  0.020  1.447
 Q9Z  N06  C07  single  1.435  0.020  1.435
 Q9Z  C01  H1   single  0.970  0.020  1.090
 Q9Z  C01  H2   single  0.970  0.020  1.090
 Q9Z  C01  H3   single  0.970  0.020  1.090
 Q9Z  C02  H4   single  0.970  0.020  1.090
 Q9Z  C03  H5   single  0.970  0.020  1.090
 Q9Z  C03  H6   single  0.970  0.020  1.090
 Q9Z  C03  H7   single  0.970  0.020  1.090
 Q9Z  C04  H8   single  0.970  0.020  1.090
 Q9Z  C04  H9   single  0.970  0.020  1.090
 Q9Z  C05  H10  single  0.970  0.020  1.090
 Q9Z  C05  H11  single  0.970  0.020  1.090
 Q9Z  C07  H12  single  0.970  0.020  1.090
 Q9Z  C07  H13  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
 Q9Z  H3   C01  H2   107.16  3.000
 Q9Z  H3   C01  H1   107.72  3.000
 Q9Z  H2   C01  H1   107.61  3.000
 Q9Z  H3   C01  C02  112.71  3.000
 Q9Z  H2   C01  C02  110.76  3.000
 Q9Z  H1   C01  C02  110.65  3.000
 Q9Z  H4   C02  C04  107.80  3.000
 Q9Z  H4   C02  C03  108.02  3.000
 Q9Z  C04  C02  C03  110.04  3.000
 Q9Z  H4   C02  C01  108.32  3.000
 Q9Z  C04  C02  C01  112.24  3.000
 Q9Z  C03  C02  C01  110.29  3.000
 Q9Z  H7   C03  H6   107.77  3.000
 Q9Z  H7   C03  H5   107.54  3.000
 Q9Z  H6   C03  H5   107.80  3.000
 Q9Z  H7   C03  C02  111.01  3.000
 Q9Z  H6   C03  C02  111.66  3.000
 Q9Z  H5   C03  C02  110.88  3.000
 Q9Z  H9   C04  H8   106.99  3.000
 Q9Z  H9   C04  C05  110.07  3.000
 Q9Z  H8   C04  C05  108.23  3.000
 Q9Z  H9   C04  C02  109.24  3.000
 Q9Z  H8   C04  C02  109.36  3.000
 Q9Z  C05  C04  C02  112.77  3.000
 Q9Z  H11  C05  H10  107.78  3.000
 Q9Z  H11  C05  N06  106.87  3.000
 Q9Z  H10  C05  N06  107.37  3.000
 Q9Z  H11  C05  C04  110.65  3.000
 Q9Z  H10  C05  C04  111.55  3.000
 Q9Z  N06  C05  C04  112.37  3.000
 Q9Z  H13  C07  H12  108.65  3.000
 Q9Z  H13  C07  N06  112.30  3.000
 Q9Z  H12  C07  N06  111.76  3.000
 Q9Z  H13  C07  C08  112.19  3.000
 Q9Z  H12  C07  C08  112.38  3.000
 Q9Z  N06  C07  C08   99.42  3.000
 Q9Z  O09  C08  N10  125.24  3.000
 Q9Z  O09  C08  C07  128.02  3.000
 Q9Z  N10  C08  C07  106.74  3.000
 Q9Z  N11  N06  C07  111.38  3.000
 Q9Z  C07  N06  C05  126.78  3.000
 Q9Z  N11  N06  C05  121.74  3.000
 Q9Z  N11  N10  C08  108.58  3.000
 Q9Z  N10  N11  N06  113.88  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
 Q9Z  Var_01  N11  N06  C07  C08   -0.74  30.0  1
 Q9Z  Var_02  N10  C08  C07  N06    0.45  30.0  1
 Q9Z  Var_03  N06  C05  C04  C02  176.55  30.0  3
 Q9Z  Var_04  C05  C04  C02  C01   64.27  30.0  3
 Q9Z  Var_05  H5   C03  C02  C01   61.32  30.0  3
 Q9Z  Var_06  H1   C01  C02  C03  -62.70  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
 Q9Z  plan-1  C07  0.020
 Q9Z  plan-1  C08  0.020
 Q9Z  plan-1  N10  0.020
 Q9Z  plan-1  O09  0.020
 Q9Z  plan-2  C05  0.020
 Q9Z  plan-2  C07  0.020
 Q9Z  plan-2  N06  0.020
 Q9Z  plan-2  N11  0.020

