# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:40:30 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(4-chlorophenyl)-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)n2cnnn2
#
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
 C1M  C1M  1-(4-chlorophenyl)-1H-tetrazole  ligand  17  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1M
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
 C1M  CL1  CL  CL    0  -0.111  -3.9997   0.0445  -0.0318
 C1M  C2   C   CR6   0  -0.042  -2.2715   0.0185  -0.0003
 C1M  C3   C   CR16  0  -0.201  -1.5703   1.2141  -0.0253
 C1M  C4   C   CR16  0  -0.294  -0.1862   1.1939  -0.0176
 C1M  C5   C   CR6   0   0.403   0.4817  -0.0213   0.0461
 C1M  C6   C   CR16  0  -0.310  -0.2222  -1.2167   0.0793
 C1M  C7   C   CR16  0  -0.201  -1.6069  -1.1957   0.0585
 C1M  N8   N   NR5   0  -0.417   1.8956  -0.0419   0.0574
 C1M  C9   C   CR15  0   0.163   2.7503  -1.0532  -0.1452
 C1M  N10  N   N     0  -0.330   3.9639  -0.5805  -0.0647
 C1M  N11  N   N     0  -0.113   3.8351   0.7235   0.1891
 C1M  N12  N   N     0  -0.073   2.6112   1.0580   0.2668
 C1M  H3   H   HCR6  0   0.295  -2.0933   2.1590  -0.0667
 C1M  H7   H   HCR6  0   0.296  -2.1544  -2.1274   0.0799
 C1M  H4   H   HCR6  0   0.301   0.3632   2.1233  -0.0608
 C1M  H6   H   HCR6  0   0.301   0.2785  -2.1731   0.1377
 C1M  H9   H   HCR5  0   0.333   2.4662  -2.0721  -0.3433

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
 C1M  CL1  C2   single    1.729  0.020  1.729
 C1M  C2   C3   aromatic  1.386  0.020  1.386
 C1M  C2   C7   aromatic  1.385  0.020  1.385
 C1M  C3   C4   aromatic  1.384  0.020  1.384
 C1M  C4   C5   aromatic  1.388  0.020  1.388
 C1M  C5   C6   aromatic  1.388  0.020  1.388
 C1M  C5   N8   single    1.414  0.020  1.414
 C1M  C6   C7   aromatic  1.385  0.020  1.385
 C1M  N8   C9   aromatic  1.339  0.020  1.339
 C1M  N8   N12  aromatic  1.329  0.020  1.329
 C1M  C9   N10  aromatic  1.305  0.020  1.305
 C1M  N10  N11  aromatic  1.335  0.020  1.335
 C1M  N11  N12  aromatic  1.271  0.020  1.271
 C1M  C3   H3   single    0.930  0.020  1.080
 C1M  C7   H7   single    0.930  0.020  1.080
 C1M  C4   H4   single    0.930  0.020  1.080
 C1M  C6   H6   single    0.930  0.020  1.080
 C1M  C9   H9   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
 C1M  C7   C2   C3   120.93  3.000
 C1M  C7   C2   CL1  119.57  3.000
 C1M  C3   C2   CL1  119.50  3.000
 C1M  H3   C3   C4   119.79  3.000
 C1M  H3   C3   C2   120.66  3.000
 C1M  C4   C3   C2   119.54  3.000
 C1M  H4   C4   C5   120.68  3.000
 C1M  H4   C4   C3   119.71  3.000
 C1M  C5   C4   C3   119.61  3.000
 C1M  N8   C5   C6   119.63  3.000
 C1M  N8   C5   C4   119.62  3.000
 C1M  C6   C5   C4   120.75  3.000
 C1M  H6   C6   C7   118.51  3.000
 C1M  H6   C6   C5   121.90  3.000
 C1M  C7   C6   C5   119.58  3.000
 C1M  H7   C7   C6   119.54  3.000
 C1M  H7   C7   C2   120.88  3.000
 C1M  C6   C7   C2   119.57  3.000
 C1M  N12  N8   C9   107.77  3.000
 C1M  N12  N8   C5   121.84  3.000
 C1M  C9   N8   C5   130.37  3.000
 C1M  H9   C9   N10  126.86  3.000
 C1M  H9   C9   N8   125.04  3.000
 C1M  N10  C9   N8   108.10  3.000
 C1M  N11  N10  C9   106.01  3.000
 C1M  N12  N11  N10  111.20  3.000
 C1M  N11  N12  N8   106.92  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
 C1M  CONST_01  C5   C4   C3   C2     0.00  0.0  0
 C1M  CONST_02  C5   C6   C7   C2     0.00  0.0  0
 C1M  CONST_03  C6   C7   C2   C3     0.00  0.0  0
 C1M  CONST_04  C6   C5   C4   C3     0.00  0.0  0
 C1M  CONST_05  N8   C5   C4   C3   180.00  0.0  0
 C1M  CONST_06  C7   C2   C3   C4     0.00  0.0  0
 C1M  CONST_07  C7   C6   C5   C4     0.00  0.0  0
 C1M  CONST_08  C9   N8   C5   C4   180.00  0.0  0
 C1M  CONST_09  N12  N8   C5   C4     0.00  0.0  0
 C1M  CONST_10  N10  C9   N8   C5   180.00  0.0  0
 C1M  CONST_11  N11  N12  N8   C5   180.00  0.0  0
 C1M  CONST_12  C9   N8   C5   C6     0.00  0.0  0
 C1M  CONST_13  N12  N8   C5   C6   180.00  0.0  0
 C1M  CONST_14  N8   C5   C6   C7   180.00  0.0  0
 C1M  CONST_15  N11  N10  C9   N8     0.00  0.0  0
 C1M  CONST_16  N10  N11  N12  N8     0.00  0.0  0
 C1M  CONST_17  N11  N12  N8   C9     0.00  0.0  0
 C1M  CONST_18  N12  N11  N10  C9     0.00  0.0  0
 C1M  CONST_19  N12  N8   C9   N10    0.00  0.0  0
 C1M  CONST_20  C4   C3   C2   CL1  180.00  0.0  0
 C1M  CONST_21  C6   C7   C2   CL1  180.00  0.0  0
 C1M  CONST_22  H4   C4   C3   C2   180.00  0.0  0
 C1M  CONST_23  H6   C6   C7   C2   180.00  0.0  0
 C1M  CONST_24  H7   C7   C2   C3   180.00  0.0  0
 C1M  CONST_25  H3   C3   C4   C5   180.00  0.0  0
 C1M  CONST_26  H9   C9   N8   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
 C1M  plan-1  C5   0.020
 C1M  plan-1  N8   0.020
 C1M  plan-1  C9   0.020
 C1M  plan-1  N10  0.020
 C1M  plan-1  N11  0.020
 C1M  plan-1  N12  0.020
 C1M  plan-1  H9   0.020
 C1M  plan-2  CL1  0.020
 C1M  plan-2  C2   0.020
 C1M  plan-2  C3   0.020
 C1M  plan-2  C4   0.020
 C1M  plan-2  C5   0.020
 C1M  plan-2  C6   0.020
 C1M  plan-2  C7   0.020
 C1M  plan-2  N8   0.020
 C1M  plan-2  H3   0.020
 C1M  plan-2  H7   0.020
 C1M  plan-2  H4   0.020
 C1M  plan-2  H6   0.020

