# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:46:10 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 5-(2-chlorophenyl)-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1c2[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
 52C  52C  5-(2-chlorophenyl)-1H-tetrazole  ligand  17  12  .  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_52C
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
 52C  C1   C   CR16  0  -0.231  -2.3404   1.8527  -0.2487
 52C  C2   C   CR16  0  -0.255  -3.1337   0.7320  -0.0514
 52C  C3   C   CR16  0  -0.195  -2.5506  -0.5117   0.1381
 52C  C4   C   CR6   0  -0.081  -1.1702  -0.6347   0.1257
 52C  C5   C   CR6   0   0.131  -0.3557   0.4804  -0.0756
 52C  C6   C   CR16  0  -0.287  -0.9625   1.7230  -0.2606
 52C  C7   C   CR5   0   0.442   1.1019   0.4010  -0.1009
 52C  N8   N   N     0  -0.322   1.8655  -0.4722  -0.7159
 52C  N9   N   N     0  -0.144   3.1215  -0.0987  -0.4830
 52C  N10  N   N     0  -0.070   3.1653   0.9523   0.2382
 52C  N11  N   NR15  0  -0.465   1.9142   1.2825   0.4894
 52C  CL1  CL  CL    0  -0.103  -0.4876  -2.1956   0.4075
 52C  H1   H   HCR6  0   0.276  -2.7904   2.8240  -0.4001
 52C  H2   H   HCR6  0   0.279  -4.2116   0.8194  -0.0417
 52C  H6   H   HCR6  0   0.280  -0.3456   2.5954  -0.4341
 52C  H3   H   HCR6  0   0.291  -3.1676  -1.3845   0.3007
 52C  H11  H   HNR5  0   0.455   1.6944   2.0839   1.0662

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
 52C  C1   C2   aromatic  1.387  0.020  1.387
 52C  C1   C6   aromatic  1.384  0.020  1.384
 52C  C2   C3   aromatic  1.387  0.020  1.387
 52C  C3   C4   aromatic  1.386  0.020  1.386
 52C  C4   C5   aromatic  1.395  0.020  1.395
 52C  C4   CL1  single    1.727  0.020  1.727
 52C  C5   C6   aromatic  1.395  0.020  1.395
 52C  C5   C7   single    1.460  0.020  1.460
 52C  C7   N8   aromatic  1.313  0.020  1.313
 52C  C7   N11  aromatic  1.336  0.020  1.336
 52C  N8   N9   aromatic  1.331  0.020  1.331
 52C  N9   N10  aromatic  1.275  0.020  1.275
 52C  N10  N11  aromatic  1.318  0.020  1.318
 52C  C1   H1   single    0.930  0.020  1.080
 52C  C2   H2   single    0.930  0.020  1.080
 52C  C6   H6   single    0.930  0.020  1.080
 52C  C3   H3   single    0.930  0.020  1.080
 52C  N11  H11  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
 52C  H1   C1   C6   119.82  3.000
 52C  H1   C1   C2   120.51  3.000
 52C  C6   C1   C2   119.66  3.000
 52C  H2   C2   C3   119.37  3.000
 52C  H2   C2   C1   120.39  3.000
 52C  C3   C2   C1   120.24  3.000
 52C  H3   C3   C4   119.88  3.000
 52C  H3   C3   C2   120.31  3.000
 52C  C4   C3   C2   119.81  3.000
 52C  CL1  C4   C5   121.00  3.000
 52C  CL1  C4   C3   118.20  3.000
 52C  C5   C4   C3   120.78  3.000
 52C  C7   C5   C6   118.71  3.000
 52C  C7   C5   C4   122.81  3.000
 52C  C6   C5   C4   118.48  3.000
 52C  H6   C6   C5   119.42  3.000
 52C  H6   C6   C1   119.56  3.000
 52C  C5   C6   C1   121.02  3.000
 52C  N11  C7   N8   106.98  3.000
 52C  N11  C7   C5   124.29  3.000
 52C  N8   C7   C5   128.68  3.000
 52C  N9   N8   C7   106.28  3.000
 52C  N10  N9   N8   111.26  3.000
 52C  N11  N10  N9   106.36  3.000
 52C  H11  N11  N10  120.89  3.000
 52C  H11  N11  C7   129.97  3.000
 52C  N10  N11  C7   109.12  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
 52C  CONST_01  C4   C3   C2   C1    0.00  0.0  0
 52C  CONST_02  C4   C5   C6   C1    0.00  0.0  0
 52C  CONST_03  C7   C5   C6   C1  180.00  0.0  0
 52C  CONST_04  C5   C6   C1   C2    0.00  0.0  0
 52C  CONST_05  C5   C4   C3   C2    0.00  0.0  0
 52C  CONST_06  C6   C1   C2   C3    0.00  0.0  0
 52C  CONST_07  C6   C5   C4   C3    0.00  0.0  0
 52C  CONST_08  C7   C5   C4   C3  180.00  0.0  0
 52C  CONST_11  N9   N8   C7   C5  180.00  0.0  0
 52C  CONST_12  N10  N11  C7   C5  180.00  0.0  0
 52C  CONST_15  N10  N9   N8   C7    0.00  0.0  0
 52C  CONST_16  N9   N10  N11  C7    0.00  0.0  0
 52C  CONST_17  N10  N11  C7   N8    0.00  0.0  0
 52C  CONST_18  N11  N10  N9   N8    0.00  0.0  0
 52C  CONST_19  N11  C7   N8   N9    0.00  0.0  0
 52C  CONST_20  CL1  C4   C3   C2  180.00  0.0  0
 52C  CONST_21  CL1  C4   C5   C6  180.00  0.0  0
 52C  CONST_22  CL1  C4   C5   C7    0.00  0.0  0
 52C  CONST_23  H3   C3   C2   C1  180.00  0.0  0
 52C  CONST_24  H6   C6   C1   C2  180.00  0.0  0
 52C  CONST_25  H1   C1   C2   C3  180.00  0.0  0
 52C  CONST_26  H2   C2   C3   C4  180.00  0.0  0
 52C  CONST_27  H11  N11  C7   C5    0.00  0.0  0

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
 52C  plan-1  C5   0.020
 52C  plan-1  C7   0.020
 52C  plan-1  N8   0.020
 52C  plan-1  N9   0.020
 52C  plan-1  N10  0.020
 52C  plan-1  N11  0.020
 52C  plan-1  H11  0.020
 52C  plan-2  C1   0.020
 52C  plan-2  C2   0.020
 52C  plan-2  C3   0.020
 52C  plan-2  C4   0.020
 52C  plan-2  C5   0.020
 52C  plan-2  C6   0.020
 52C  plan-2  C7   0.020
 52C  plan-2  CL1  0.020
 52C  plan-2  H1   0.020
 52C  plan-2  H2   0.020
 52C  plan-2  H6   0.020
 52C  plan-2  H3   0.020

