# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 22:22:04 2022
#   Inital geometry file: a 29 line input string
#   Ligand name: 5-methyl-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nnn1
#
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
 XJM  XJM  '5-methyl-1H-tetrazole    '  ligand  10  6  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XJM
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
 XJM  C01   C  CH3   0  -0.725  -16.3194  22.2565  -7.3823
 XJM  C02   C  CR5   0   0.471  -17.3937  21.4524  -6.7609
 XJM  N03   N  N     0  -0.344  -17.8496  21.5403  -5.5334
 XJM  N04   N  N     0  -0.145  -18.8146  20.6256  -5.4215
 XJM  N05   N  N     0  -0.076  -18.9709  19.9863  -6.5112
 XJM  N06   N  NR15  0  -0.455  -18.0920  20.4870  -7.3632
 XJM  H012  H  HCH3  0   0.274  -15.8930  22.9334  -6.6471
 XJM  H013  H  HCH3  0   0.276  -15.5265  21.6169  -7.7685
 XJM  H011  H  HCH3  0   0.277  -16.7067  22.8461  -8.2128
 XJM  H061  H  HNR5  0   0.446  -18.0248  20.1354  -8.3088

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
 XJM  C02  C01   single    1.479  0.020  1.479
 XJM  N03  C02   aromatic  1.312  0.020  1.312
 XJM  N04  N03   aromatic  1.334  0.020  1.334
 XJM  N05  N04   aromatic  1.273  0.020  1.273
 XJM  N06  N05   aromatic  1.322  0.020  1.322
 XJM  C02  N06   aromatic  1.335  0.020  1.335
 XJM  C01  H012  single    0.970  0.020  1.090
 XJM  C01  H013  single    0.970  0.020  1.090
 XJM  C01  H011  single    0.970  0.020  1.090
 XJM  N06  H061  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
 XJM  H011  C01  H013  107.83  3.000
 XJM  H011  C01  H012  108.55  3.000
 XJM  H013  C01  H012  108.67  3.000
 XJM  H011  C01  C02   110.87  3.000
 XJM  H013  C01  C02   111.01  3.000
 XJM  H012  C01  C02   109.84  3.000
 XJM  N06   C02  N03   106.78  3.000
 XJM  N06   C02  C01   125.71  3.000
 XJM  N03   C02  C01   127.51  3.000
 XJM  N04   N03  C02   106.49  3.000
 XJM  N05   N04  N03   111.18  3.000
 XJM  N06   N05  N04   106.24  3.000
 XJM  H061  N06  N05   121.00  3.000
 XJM  H061  N06  C02   129.68  3.000
 XJM  N05   N06  C02   109.32  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
 XJM  CONST_01  N05   N04  N03  C02    0.00   0.0  0
 XJM  CONST_02  N04   N05  N06  C02    0.00   0.0  0
 XJM  CONST_03  N05   N06  C02  N03    0.00   0.0  0
 XJM  CONST_04  N06   N05  N04  N03    0.00   0.0  0
 XJM  CONST_05  N06   C02  N03  N04    0.00   0.0  0
 XJM  CONST_06  N04   N03  C02  C01  180.00   0.0  0
 XJM  CONST_07  N05   N06  C02  C01  180.00   0.0  0
 XJM  CONST_08  H061  N06  C02  N03  180.00   0.0  0
 XJM  Var_01    H012  C01  C02  N03    2.99  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
 XJM  plan-1  C01   0.020
 XJM  plan-1  C02   0.020
 XJM  plan-1  N03   0.020
 XJM  plan-1  N04   0.020
 XJM  plan-1  N05   0.020
 XJM  plan-1  N06   0.020
 XJM  plan-1  H061  0.020

