# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:56:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(OCc2[nH]nnn2)cc1
#
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
 J4K  J4K  5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole  ligand  21  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J4K
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
 J4K  C1    C   CR16  0  -0.345  -1.3007  -1.3542   0.2354
 J4K  C2    C   CR16  0  -0.197  -2.6795  -1.2885   0.1645
 J4K  C3    C   CR6   0  -0.062  -3.2992  -0.0587  -0.0144
 J4K  C4    C   CR16  0  -0.197  -2.5496   1.0980  -0.1184
 J4K  C5    C   CR16  0  -0.378  -1.1632   1.0340  -0.0459
 J4K  C6    C   CR6   0   0.401  -0.5352  -0.1939   0.1293
 J4K  O7    O   O2    0  -0.477   0.8046  -0.3556   0.2134
 J4K  C8    C   CH2   0  -0.230   1.6263   0.7721   0.0205
 J4K  C9    C   CR5   0   0.474   3.0308   0.2951   0.0649
 J4K  N10   N   NR15  0  -0.460   3.4739  -0.8680  -0.4096
 J4K  N11   N   N     0  -0.069   4.7807  -0.9328  -0.2284
 J4K  N12   N   N     0  -0.143   5.1219   0.1590   0.3315
 J4K  N13   N   N     0  -0.337   4.0641   0.9464   0.5347
 J4K  CL1   CL  CL    0  -0.134  -5.0294   0.0244  -0.1062
 J4K  H1    H   HCR6  0   0.279  -0.8123  -2.3100   0.3748
 J4K  H2    H   HCR6  0   0.284  -3.2656  -2.1935   0.2479
 J4K  H4    H   HCR6  0   0.285  -3.0306   2.0567  -0.2561
 J4K  H5    H   HCR6  0   0.296  -0.6025   1.9552  -0.1259
 J4K  H8    H   HCH2  0   0.280   1.4330   1.2432  -0.9501
 J4K  H8A   H   HCH2  0   0.278   1.4849   1.5300   0.7959
 J4K  HN10  H   HNR5  0   0.451   2.9702  -1.6313  -0.8408

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
 J4K  C1   C2    aromatic  1.382  0.020  1.382
 J4K  C1   C6    aromatic  1.394  0.020  1.394
 J4K  C2   C3    aromatic  1.389  0.020  1.389
 J4K  C3   C4    aromatic  1.382  0.020  1.382
 J4K  C3   CL1   single    1.735  0.020  1.735
 J4K  C4   C5    aromatic  1.390  0.020  1.390
 J4K  C5   C6    aromatic  1.390  0.020  1.390
 J4K  C6   O7    single    1.352  0.020  1.352
 J4K  O7   C8    single    1.409  0.020  1.409
 J4K  C8   C9    single    1.484  0.020  1.484
 J4K  C9   N10   aromatic  1.332  0.020  1.332
 J4K  C9   N13   aromatic  1.309  0.020  1.309
 J4K  N10  N11   aromatic  1.321  0.020  1.321
 J4K  N11  N12   aromatic  1.274  0.020  1.274
 J4K  N12  N13   aromatic  1.334  0.020  1.334
 J4K  C1   H1    single    0.930  0.020  1.080
 J4K  C2   H2    single    0.930  0.020  1.080
 J4K  C4   H4    single    0.930  0.020  1.080
 J4K  C5   H5    single    0.930  0.020  1.080
 J4K  C8   H8    single    0.970  0.020  1.090
 J4K  C8   H8A   single    0.970  0.020  1.090
 J4K  N10  HN10  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
 J4K  H1    C1   C6   119.80  3.000
 J4K  H1    C1   C2   119.91  3.000
 J4K  C6    C1   C2   120.29  3.000
 J4K  H2    C2   C3   120.61  3.000
 J4K  H2    C2   C1   119.80  3.000
 J4K  C3    C2   C1   119.59  3.000
 J4K  CL1   C3   C4   119.79  3.000
 J4K  CL1   C3   C2   119.63  3.000
 J4K  C4    C3   C2   120.58  3.000
 J4K  H4    C4   C5   119.41  3.000
 J4K  H4    C4   C3   120.69  3.000
 J4K  C5    C4   C3   119.90  3.000
 J4K  H5    C5   C6   121.83  3.000
 J4K  H5    C5   C4   118.31  3.000
 J4K  C6    C5   C4   119.86  3.000
 J4K  O7    C6   C5   124.13  3.000
 J4K  O7    C6   C1   116.09  3.000
 J4K  C5    C6   C1   119.78  3.000
 J4K  C8    O7   C6   118.28  3.000
 J4K  H8A   C8   H8   107.89  3.000
 J4K  H8A   C8   C9   108.91  3.000
 J4K  H8    C8   C9   109.37  3.000
 J4K  H8A   C8   O7   112.48  3.000
 J4K  H8    C8   O7   111.26  3.000
 J4K  C9    C8   O7   106.90  3.000
 J4K  N13   C9   N10  107.44  3.000
 J4K  N13   C9   C8   126.73  3.000
 J4K  N10   C9   C8   125.80  3.000
 J4K  HN10  N10  N11  120.96  3.000
 J4K  HN10  N10  C9   130.19  3.000
 J4K  N11   N10  C9   108.85  3.000
 J4K  N12   N11  N10  106.45  3.000
 J4K  N13   N12  N11  111.13  3.000
 J4K  N12   N13  C9   106.12  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
 J4K  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 J4K  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 J4K  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 J4K  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 J4K  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 J4K  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 J4K  CONST_07  N12   N11  N10  C9      0.00   0.0  0
 J4K  CONST_08  N11   N12  N13  C9      0.00   0.0  0
 J4K  CONST_09  N12   N13  C9   N10     0.00   0.0  0
 J4K  CONST_10  N13   N12  N11  N10     0.00   0.0  0
 J4K  CONST_11  N13   C9   N10  N11     0.00   0.0  0
 J4K  CONST_12  CL1   C3   C2   C1    180.00   0.0  0
 J4K  CONST_13  O7    C6   C1   C2    180.00   0.0  0
 J4K  CONST_14  O7    C6   C5   C4    180.00   0.0  0
 J4K  CONST_15  CL1   C3   C4   C5    180.00   0.0  0
 J4K  CONST_16  N11   N10  C9   C8    180.00   0.0  0
 J4K  CONST_17  N12   N13  C9   C8    180.00   0.0  0
 J4K  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 J4K  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 J4K  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 J4K  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 J4K  CONST_22  HN10  N10  N11  N12   180.00   0.0  0
 J4K  Var_01    C9    C8   O7   C6   -175.84  30.0  3
 J4K  Var_02    N10   C9   C8   O7     36.21  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
 J4K  plan-1  C8    0.020
 J4K  plan-1  C9    0.020
 J4K  plan-1  N10   0.020
 J4K  plan-1  N11   0.020
 J4K  plan-1  N12   0.020
 J4K  plan-1  N13   0.020
 J4K  plan-1  HN10  0.020
 J4K  plan-2  C1    0.020
 J4K  plan-2  C2    0.020
 J4K  plan-2  C3    0.020
 J4K  plan-2  C4    0.020
 J4K  plan-2  C5    0.020
 J4K  plan-2  C6    0.020
 J4K  plan-2  O7    0.020
 J4K  plan-2  CL1   0.020
 J4K  plan-2  H1    0.020
 J4K  plan-2  H2    0.020
 J4K  plan-2  H4    0.020
 J4K  plan-2  H5    0.020

