# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:51:41 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: ethyl 2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)Cc1n[nH]nn1
#
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
 BXH  BXH  'ethyl 2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoate'  ligand  19  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BXH
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
 BXH  NAD  N  N     0  -0.253   2.1348   0.1871  -1.1361
 BXH  NAB  N  NR15  0  -0.220   3.2575  -0.2423  -0.6272
 BXH  NAA  N  N     0  -0.064   3.2915  -0.2498   0.6692
 BXH  NAC  N  N     0  -0.321   2.1412   0.1919   1.0603
 BXH  CAE  C  CR5   0   0.390   1.4365   0.4558  -0.0522
 BXH  CAF  C  CH2   0  -0.674   0.0488   0.9733  -0.0598
 BXH  CAG  C  C     0   0.614  -0.9647  -0.1466   0.0135
 BXH  OAI  O  O     0  -0.441  -0.6838  -1.3150   0.0854
 BXH  OAH  O  O2    0  -0.452  -2.1955   0.3291  -0.0115
 BXH  CAJ  C  CH2   0  -0.183  -3.2875  -0.6075   0.0427
 BXH  CAK  C  CH3   0  -0.689  -4.5707   0.1798  -0.0576
 BXH  HAB  H  HNR5  0   0.458   4.0429  -0.5382  -1.1924
 BXH  HAO  H  HCH2  0   0.319  -0.1039   1.6458   0.7872
 BXH  HAF  H  HCH2  0   0.319  -0.1303   1.5603  -0.9626
 BXH  HAJ  H  HCH2  0   0.239  -3.1996  -1.3188  -0.7803
 BXH  HAK  H  HCH2  0   0.240  -3.2413  -1.1661   0.9796
 BXH  HAM  H  HCH3  0   0.241  -5.4150  -0.5077  -0.0204
 BXH  HAN  H  HCH3  0   0.238  -4.6765   0.8837   0.7679
 BXH  HAL  H  HCH3  0   0.238  -4.6297   0.7299  -0.9968

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
 BXH  NAB  NAA  aromatic  1.297  0.020  1.297
 BXH  NAB  NAD  aromatic  1.305  0.020  1.305
 BXH  NAA  NAC  aromatic  1.293  0.020  1.293
 BXH  OAI  CAG  double    1.204  0.020  1.204
 BXH  NAD  CAE  aromatic  1.317  0.020  1.317
 BXH  NAC  CAE  aromatic  1.343  0.020  1.343
 BXH  CAE  CAF  single    1.481  0.020  1.481
 BXH  CAG  CAF  single    1.512  0.020  1.512
 BXH  CAG  OAH  single    1.320  0.020  1.320
 BXH  CAJ  OAH  single    1.440  0.020  1.440
 BXH  CAJ  CAK  single    1.509  0.020  1.509
 BXH  NAB  HAB  single    0.860  0.020  1.020
 BXH  CAF  HAO  single    0.970  0.020  1.090
 BXH  CAF  HAF  single    0.970  0.020  1.090
 BXH  CAJ  HAJ  single    0.970  0.020  1.090
 BXH  CAJ  HAK  single    0.970  0.020  1.090
 BXH  CAK  HAM  single    0.970  0.020  1.090
 BXH  CAK  HAN  single    0.970  0.020  1.090
 BXH  CAK  HAL  single    0.970  0.020  1.090

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
 BXH  CAE  NAD  NAB  101.67  3.000
 BXH  HAB  NAB  NAA  122.43  3.000
 BXH  HAB  NAB  NAD  123.09  3.000
 BXH  NAA  NAB  NAD  114.47  3.000
 BXH  NAC  NAA  NAB  106.09  3.000
 BXH  CAE  NAC  NAA  106.46  3.000
 BXH  CAF  CAE  NAC  124.36  3.000
 BXH  CAF  CAE  NAD  124.33  3.000
 BXH  NAC  CAE  NAD  111.31  3.000
 BXH  HAF  CAF  HAO  106.69  3.000
 BXH  HAF  CAF  CAG  109.17  3.000
 BXH  HAO  CAF  CAG  108.94  3.000
 BXH  HAF  CAF  CAE  110.23  3.000
 BXH  HAO  CAF  CAE  110.02  3.000
 BXH  CAG  CAF  CAE  111.65  3.000
 BXH  OAH  CAG  OAI  124.65  3.000
 BXH  OAH  CAG  CAF  110.93  3.000
 BXH  OAI  CAG  CAF  124.42  3.000
 BXH  CAJ  OAH  CAG  118.17  3.000
 BXH  HAK  CAJ  HAJ  108.08  3.000
 BXH  HAK  CAJ  CAK  111.10  3.000
 BXH  HAJ  CAJ  CAK  111.00  3.000
 BXH  HAK  CAJ  OAH  109.46  3.000
 BXH  HAJ  CAJ  OAH  109.55  3.000
 BXH  CAK  CAJ  OAH  107.64  3.000
 BXH  HAL  CAK  HAN  108.75  3.000
 BXH  HAL  CAK  HAM  107.81  3.000
 BXH  HAN  CAK  HAM  107.84  3.000
 BXH  HAL  CAK  CAJ  111.51  3.000
 BXH  HAN  CAK  CAJ  111.67  3.000
 BXH  HAM  CAK  CAJ  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
 BXH  CONST_01  NAC  NAA  NAB  NAD     0.00   0.0  0
 BXH  CONST_02  NAA  NAC  CAE  NAD     0.00   0.0  0
 BXH  CONST_03  CAE  NAC  NAA  NAB     0.00   0.0  0
 BXH  CONST_04  NAC  CAE  NAD  NAB     0.00   0.0  0
 BXH  CONST_05  CAE  NAD  NAB  NAA     0.00   0.0  0
 BXH  CONST_06  CAF  CAE  NAD  NAB   180.00   0.0  0
 BXH  CONST_07  CAF  CAE  NAC  NAA   180.00   0.0  0
 BXH  CONST_08  HAB  NAB  NAA  NAC   180.00   0.0  0
 BXH  Var_01    CAG  CAF  CAE  NAD    92.70  30.0  2
 BXH  Var_02    OAI  CAG  CAF  CAE     0.83  30.0  2
 BXH  Var_03    CAK  CAJ  OAH  CAG  -177.70  30.0  1
 BXH  Var_04    HAM  CAK  CAJ  OAH   179.92  30.0  3

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
 BXH  plan-1  NAD  0.020
 BXH  plan-1  NAB  0.020
 BXH  plan-1  NAA  0.020
 BXH  plan-1  NAC  0.020
 BXH  plan-1  CAE  0.020
 BXH  plan-1  CAF  0.020
 BXH  plan-1  HAB  0.020
 BXH  plan-2  CAF  0.020
 BXH  plan-2  CAG  0.020
 BXH  plan-2  OAI  0.020
 BXH  plan-2  OAH  0.020

