# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:19:00 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(OCc2[nH]nnn2)cc1Cl
#
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
 5O5  5O5  5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole  ligand  21  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5O5
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
 5O5  CL1  CL  CL    0  -0.089   3.0458   1.9557  -0.3489
 5O5  C02  C   CR6   0   0.023   2.1465   0.5052  -0.1210
 5O5  C03  C   CR6   0  -0.035   2.7944  -0.7144  -0.0037
 5O5  CL2  CL  CL    0  -0.101   4.5121  -0.8206  -0.0779
 5O5  C05  C   CR16  0  -0.201   2.0393  -1.8672   0.1779
 5O5  C06  C   CR16  0  -0.342   0.6632  -1.8036   0.2407
 5O5  C07  C   CR6   0   0.406   0.0169  -0.5733   0.1232
 5O5  O08  O   O2    0  -0.471  -1.3283  -0.5970   0.2020
 5O5  C09  C   CH2   0  -0.241  -2.0343   0.6101   0.0160
 5O5  C10  C   CR5   0   0.476  -3.4793   0.2798   0.0685
 5O5  N11  N   NR15  0  -0.457  -4.0672  -0.7542  -0.5315
 5O5  N12  N   N     0  -0.067  -5.3637  -0.7085  -0.2872
 5O5  N13  N   N     0  -0.142  -5.5598   0.3249   0.4316
 5O5  N14  N   N     0  -0.333  -4.4145   0.9625   0.6783
 5O5  C15  C   CR16  0  -0.333   0.7605   0.5856  -0.0576
 5O5  H1   H   HCR6  0   0.294   2.5365  -2.8231   0.2695
 5O5  H2   H   HCR6  0   0.286   0.0839  -2.7061   0.3835
 5O5  H3   H   HCH2  0   0.281  -1.8160   1.3441   0.7963
 5O5  H4   H   HCH2  0   0.282  -1.7951   1.0617  -0.9532
 5O5  H5   H   HNR5  0   0.454  -3.6696  -1.4977  -1.0900
 5O5  H6   H   HCR6  0   0.311   0.2956   1.5575  -0.1483

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
 5O5  C05  C06  aromatic  1.379  0.020  1.379
 5O5  C05  C03  aromatic  1.390  0.020  1.390
 5O5  C06  C07  aromatic  1.395  0.020  1.395
 5O5  CL2  C03  single    1.723  0.020  1.723
 5O5  C03  C02  aromatic  1.386  0.020  1.386
 5O5  C07  O08  single    1.348  0.020  1.348
 5O5  C07  C15  aromatic  1.389  0.020  1.389
 5O5  O08  C09  single    1.411  0.020  1.411
 5O5  C02  C15  aromatic  1.390  0.020  1.390
 5O5  C02  CL1  single    1.722  0.020  1.722
 5O5  C09  C10  single    1.483  0.020  1.483
 5O5  C10  N11  aromatic  1.332  0.020  1.332
 5O5  C10  N14  aromatic  1.309  0.020  1.309
 5O5  N11  N12  aromatic  1.320  0.020  1.320
 5O5  N14  N13  aromatic  1.334  0.020  1.334
 5O5  N12  N13  aromatic  1.274  0.020  1.274
 5O5  C05  H1   single    0.930  0.020  1.080
 5O5  C06  H2   single    0.930  0.020  1.080
 5O5  C09  H3   single    0.970  0.020  1.090
 5O5  C09  H4   single    0.970  0.020  1.090
 5O5  N11  H5   single    0.860  0.020  1.020
 5O5  C15  H6   single    0.930  0.020  1.080

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
 5O5  C15  C02  C03  120.88  3.000
 5O5  C15  C02  CL1  118.57  3.000
 5O5  C03  C02  CL1  120.56  3.000
 5O5  C05  C03  CL2  119.75  3.000
 5O5  CL2  C03  C02  121.11  3.000
 5O5  C05  C03  C02  119.14  3.000
 5O5  H1   C05  C06  119.72  3.000
 5O5  H1   C05  C03  119.63  3.000
 5O5  C06  C05  C03  120.65  3.000
 5O5  H2   C06  C07  119.93  3.000
 5O5  H2   C06  C05  120.12  3.000
 5O5  C07  C06  C05  119.95  3.000
 5O5  C15  C07  O08  123.83  3.000
 5O5  C15  C07  C06  119.94  3.000
 5O5  O08  C07  C06  116.23  3.000
 5O5  C09  O08  C07  118.47  3.000
 5O5  H4   C09  H3   108.12  3.000
 5O5  H4   C09  C10  109.62  3.000
 5O5  H3   C09  C10  108.59  3.000
 5O5  H4   C09  O08  111.11  3.000
 5O5  H3   C09  O08  112.36  3.000
 5O5  C10  C09  O08  107.00  3.000
 5O5  N14  C10  N11  107.42  3.000
 5O5  N14  C10  C09  126.63  3.000
 5O5  N11  C10  C09  125.93  3.000
 5O5  H5   N11  N12  120.92  3.000
 5O5  H5   N11  C10  130.23  3.000
 5O5  N12  N11  C10  108.85  3.000
 5O5  N13  N12  N11  106.48  3.000
 5O5  N14  N13  N12  111.10  3.000
 5O5  N13  N14  C10  106.14  3.000
 5O5  H6   C15  C07  122.06  3.000
 5O5  H6   C15  C02  118.49  3.000
 5O5  C07  C15  C02  119.45  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
 5O5  CONST_01  C06  C05  C03  C02    0.00   0.0  0
 5O5  CONST_02  C06  C07  C15  C02    0.00   0.0  0
 5O5  CONST_03  C07  C06  C05  C03    0.00   0.0  0
 5O5  CONST_04  C07  C15  C02  C03    0.00   0.0  0
 5O5  CONST_05  C15  C07  C06  C05    0.00   0.0  0
 5O5  CONST_06  C15  C02  C03  C05    0.00   0.0  0
 5O5  CONST_07  N13  N12  N11  C10    0.00   0.0  0
 5O5  CONST_08  N12  N13  N14  C10    0.00   0.0  0
 5O5  CONST_09  N13  N14  C10  N11    0.00   0.0  0
 5O5  CONST_10  N14  N13  N12  N11    0.00   0.0  0
 5O5  CONST_11  N14  C10  N11  N12    0.00   0.0  0
 5O5  CONST_12  C05  C03  C02  CL1  180.00   0.0  0
 5O5  CONST_13  C07  C15  C02  CL1  180.00   0.0  0
 5O5  CONST_14  O08  C07  C15  C02  180.00   0.0  0
 5O5  CONST_15  C06  C05  C03  CL2  180.00   0.0  0
 5O5  CONST_16  C15  C02  C03  CL2  180.00   0.0  0
 5O5  CONST_17  O08  C07  C06  C05  180.00   0.0  0
 5O5  CONST_18  N12  N11  C10  C09  180.00   0.0  0
 5O5  CONST_19  N13  N14  C10  C09  180.00   0.0  0
 5O5  CONST_20  H1   C05  C03  C02  180.00   0.0  0
 5O5  CONST_21  H2   C06  C05  C03  180.00   0.0  0
 5O5  CONST_22  H6   C15  C02  C03  180.00   0.0  0
 5O5  CONST_23  H5   N11  N12  N13  180.00   0.0  0
 5O5  Var_01    C10  C09  O08  C07  176.47  30.0  3
 5O5  Var_02    N11  C10  C09  O08  -44.17  30.0  2
 5O5  Var_03    C15  C07  O08  C09    3.72  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
 5O5  plan-1  C09  0.020
 5O5  plan-1  C10  0.020
 5O5  plan-1  N11  0.020
 5O5  plan-1  N12  0.020
 5O5  plan-1  N13  0.020
 5O5  plan-1  N14  0.020
 5O5  plan-1  H5   0.020
 5O5  plan-2  CL1  0.020
 5O5  plan-2  C02  0.020
 5O5  plan-2  C03  0.020
 5O5  plan-2  CL2  0.020
 5O5  plan-2  C05  0.020
 5O5  plan-2  C06  0.020
 5O5  plan-2  C07  0.020
 5O5  plan-2  O08  0.020
 5O5  plan-2  C15  0.020
 5O5  plan-2  H1   0.020
 5O5  plan-2  H2   0.020
 5O5  plan-2  H6   0.020

