# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 03:22:26 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1OCc2[nH]nnn2
#
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
 6J5  6J5  5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole  ligand  21  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6J5
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
 6J5  CL1   CL  CL    0  -0.107   1.5024  -2.1183   0.0426
 6J5  C2    C   CR6   0  -0.160   2.0757  -0.4867   0.0246
 6J5  C3    C   CR16  0  -0.208   3.4332  -0.2261   0.0230
 6J5  C4    C   CR16  0  -0.282   3.8839   1.0878   0.0074
 6J5  C5    C   CR16  0  -0.236   2.9668   2.1254  -0.0064
 6J5  C6    C   CR16  0  -0.384   1.6016   1.8657  -0.0042
 6J5  C7    C   CR6   0   0.485   1.1438   0.5540   0.0121
 6J5  O8    O   O2    0  -0.477  -0.1523   0.1944   0.0173
 6J5  C9    C   CH2   0  -0.215  -1.1414   1.1937   0.0076
 6J5  C10   C   CR5   0   0.471  -2.4464   0.4843   0.0333
 6J5  N11   N   NR15  0  -0.464  -2.6154  -0.8352  -0.0084
 6J5  N12   N   N     0  -0.072  -3.9103  -1.1001   0.0286
 6J5  N13   N   N     0  -0.141  -4.5057   0.0233   0.0902
 6J5  N14   N   N     0  -0.344  -3.6329   1.0328   0.0959
 6J5  H3    H   HCR6  0   0.283   4.1352  -1.0487   0.0333
 6J5  H4    H   HCR6  0   0.267   4.9463   1.2892   0.0060
 6J5  H5    H   HCR6  0   0.270   3.3053   3.1528  -0.0201
 6J5  H6    H   HCR6  0   0.297   0.9095   2.6966  -0.0149
 6J5  H9    H   HCH2  0   0.285  -1.0707   1.8520   0.8793
 6J5  H9A   H   HCH2  0   0.285  -1.0844   1.8173  -0.8906
 6J5  HN11  H   HNR5  0   0.445  -1.9307  -1.5773  -0.0604

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
 6J5  CL1  C2    single    1.730  0.020  1.730
 6J5  C2   C3    aromatic  1.382  0.020  1.382
 6J5  C2   C7    aromatic  1.397  0.020  1.397
 6J5  C3   C4    aromatic  1.389  0.020  1.389
 6J5  C4   C5    aromatic  1.385  0.020  1.385
 6J5  C5   C6    aromatic  1.390  0.020  1.390
 6J5  C6   C7    aromatic  1.389  0.020  1.389
 6J5  C7   O8    single    1.345  0.020  1.345
 6J5  O8   C9    single    1.406  0.020  1.406
 6J5  C9   C10   single    1.486  0.020  1.486
 6J5  C10  N11   aromatic  1.331  0.020  1.331
 6J5  C10  N14   aromatic  1.309  0.020  1.309
 6J5  N11  N12   aromatic  1.322  0.020  1.322
 6J5  N12  N13   aromatic  1.273  0.020  1.273
 6J5  N13  N14   aromatic  1.335  0.020  1.335
 6J5  C3   H3    single    0.930  0.020  1.080
 6J5  C4   H4    single    0.930  0.020  1.080
 6J5  C5   H5    single    0.930  0.020  1.080
 6J5  C6   H6    single    0.930  0.020  1.080
 6J5  C9   H9    single    0.970  0.020  1.090
 6J5  C9   H9A   single    0.970  0.020  1.090
 6J5  N11  HN11  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
 6J5  C7    C2   C3   120.98  3.000
 6J5  C7    C2   CL1  118.80  3.000
 6J5  C3    C2   CL1  120.22  3.000
 6J5  H3    C3   C4   120.59  3.000
 6J5  H3    C3   C2   119.61  3.000
 6J5  C4    C3   C2   119.80  3.000
 6J5  H4    C4   C5   120.73  3.000
 6J5  H4    C4   C3   119.67  3.000
 6J5  C5    C4   C3   119.60  3.000
 6J5  H5    C5   C6   119.01  3.000
 6J5  H5    C5   C4   120.30  3.000
 6J5  C6    C5   C4   120.69  3.000
 6J5  H6    C6   C7   120.97  3.000
 6J5  H6    C6   C5   119.01  3.000
 6J5  C7    C6   C5   120.01  3.000
 6J5  O8    C7   C6   124.74  3.000
 6J5  O8    C7   C2   116.34  3.000
 6J5  C6    C7   C2   118.92  3.000
 6J5  C9    O8   C7   119.20  3.000
 6J5  H9A   C9   H9   107.90  3.000
 6J5  H9A   C9   C10  109.38  3.000
 6J5  H9    C9   C10  109.28  3.000
 6J5  H9A   C9   O8   111.95  3.000
 6J5  H9    C9   O8   112.12  3.000
 6J5  C10   C9   O8   106.17  3.000
 6J5  N14   C10  N11  107.57  3.000
 6J5  N14   C10  C9   126.67  3.000
 6J5  N11   C10  C9   125.76  3.000
 6J5  HN11  N11  N12  121.17  3.000
 6J5  HN11  N11  C10  130.04  3.000
 6J5  N12   N11  C10  108.79  3.000
 6J5  N13   N12  N11  106.41  3.000
 6J5  N14   N13  N12  111.21  3.000
 6J5  N13   N14  C10  106.01  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
 6J5  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 6J5  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 6J5  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 6J5  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 6J5  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 6J5  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 6J5  CONST_07  N13   N12  N11  C10     0.00   0.0  0
 6J5  CONST_08  N12   N13  N14  C10     0.00   0.0  0
 6J5  CONST_09  N13   N14  C10  N11     0.00   0.0  0
 6J5  CONST_10  N14   N13  N12  N11     0.00   0.0  0
 6J5  CONST_11  N14   C10  N11  N12     0.00   0.0  0
 6J5  CONST_12  C4    C3   C2   CL1   180.00   0.0  0
 6J5  CONST_13  C6    C7   C2   CL1   180.00   0.0  0
 6J5  CONST_14  O8    C7   C2   C3    180.00   0.0  0
 6J5  CONST_15  O8    C7   C6   C5    180.00   0.0  0
 6J5  CONST_16  N12   N11  C10  C9    180.00   0.0  0
 6J5  CONST_17  N13   N14  C10  C9    180.00   0.0  0
 6J5  CONST_18  H4    C4   C3   C2    180.00   0.0  0
 6J5  CONST_19  H6    C6   C7   C2    180.00   0.0  0
 6J5  CONST_20  H5    C5   C4   C3    180.00   0.0  0
 6J5  CONST_21  H3    C3   C4   C5    180.00   0.0  0
 6J5  CONST_22  HN11  N11  N12  N13   180.00   0.0  0
 6J5  Var_01    C10   C9   O8   C7   -179.33  30.0  3
 6J5  Var_02    N11   C10  C9   O8     -3.63  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
 6J5  plan-1  C9    0.020
 6J5  plan-1  C10   0.020
 6J5  plan-1  N11   0.020
 6J5  plan-1  N12   0.020
 6J5  plan-1  N13   0.020
 6J5  plan-1  N14   0.020
 6J5  plan-1  HN11  0.020
 6J5  plan-2  CL1   0.020
 6J5  plan-2  C2    0.020
 6J5  plan-2  C3    0.020
 6J5  plan-2  C4    0.020
 6J5  plan-2  C5    0.020
 6J5  plan-2  C6    0.020
 6J5  plan-2  C7    0.020
 6J5  plan-2  O8    0.020
 6J5  plan-2  H3    0.020
 6J5  plan-2  H4    0.020
 6J5  plan-2  H5    0.020
 6J5  plan-2  H6    0.020

