# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 06:20:53 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)Nc1nnn(C)n1
#
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
 K41  K41  2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide  ligand  23  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K41
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
 K41  N1   N  N     0  -0.346  -1.3063  -1.1092   0.5126
 K41  N3   N  NR5   0  -0.067  -2.8975   0.1287  -0.0256
 K41  C4   C  CR5   0   0.635  -0.8624   0.0215  -0.0526
 K41  C5   C  CH3   0  -0.500  -4.2533   0.5990  -0.1944
 K41  N    N  NH1   0  -0.721   0.4451   0.3753  -0.2771
 K41  C    C  CH3   0  -0.650   3.1614   1.3469   0.8926
 K41  O    O  O     0  -0.437   1.5040  -1.4455   0.5627
 K41  C1   C  CH1   0  -0.401   2.8604   0.3722  -0.2521
 K41  C2   C  CH3   0  -0.647   4.0018  -0.6123  -0.4544
 K41  C3   C  C     0   0.565   1.5603  -0.3500   0.0494
 K41  N2   N  N     0  -0.063  -2.6017  -1.0082   0.5144
 K41  N4   N  N     0  -0.316  -1.8502   0.8230  -0.4025
 K41  H1   H  HCH3  0   0.280  -4.3999   1.5084   0.3824
 K41  H2   H  HCH3  0   0.280  -4.4409   0.7953  -1.2464
 K41  H3   H  HCH3  0   0.279  -4.9248  -0.1749   0.1614
 K41  H4   H  HNH1  0   0.426   0.5756   1.2721  -0.7218
 K41  H5   H  HCH3  0   0.246   4.1011   1.8644   0.7005
 K41  H6   H  HCH3  0   0.239   2.3843   2.1035   1.0059
 K41  H7   H  HCH3  0   0.234   3.2603   0.8162   1.8406
 K41  H8   H  HCH1  0   0.265   2.7297   0.9558  -1.1691
 K41  H9   H  HCH3  0   0.227   4.1904  -1.1937   0.4480
 K41  H10  H  HCH3  0   0.237   3.8011  -1.3076  -1.2697
 K41  H11  H  HCH3  0   0.235   4.9155  -0.0707  -0.6982

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
 K41  C   C1   single    1.533  0.020  1.533
 K41  C2  C1   single    1.521  0.020  1.521
 K41  C1  C3   single    1.517  0.020  1.517
 K41  O   C3   double    1.211  0.020  1.211
 K41  C3  N    single    1.370  0.020  1.370
 K41  N   C4   single    1.373  0.020  1.373
 K41  N4  C4   aromatic  1.319  0.020  1.319
 K41  N4  N3   aromatic  1.312  0.020  1.312
 K41  C4  N1   aromatic  1.340  0.020  1.340
 K41  N3  C5   single    1.445  0.020  1.445
 K41  N3  N2   aromatic  1.293  0.020  1.293
 K41  N1  N2   aromatic  1.299  0.020  1.299
 K41  C5  H1   single    0.970  0.020  1.090
 K41  C5  H2   single    0.970  0.020  1.090
 K41  C5  H3   single    0.970  0.020  1.090
 K41  N   H4   single    0.860  0.020  1.020
 K41  C   H5   single    0.970  0.020  1.090
 K41  C   H6   single    0.970  0.020  1.090
 K41  C   H7   single    0.970  0.020  1.090
 K41  C1  H8   single    0.970  0.020  1.090
 K41  C2  H9   single    0.970  0.020  1.090
 K41  C2  H10  single    0.970  0.020  1.090
 K41  C2  H11  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
 K41  N2   N1  C4   105.38  3.000
 K41  N4   N3  N2   113.75  3.000
 K41  N2   N3  C5   123.34  3.000
 K41  N4   N3  C5   122.91  3.000
 K41  N4   C4  N    120.87  3.000
 K41  N4   C4  N1   112.12  3.000
 K41  N    C4  N1   127.01  3.000
 K41  H3   C5  H2   109.85  3.000
 K41  H3   C5  H1   109.84  3.000
 K41  H2   C5  H1   109.83  3.000
 K41  H3   C5  N3   108.08  3.000
 K41  H2   C5  N3   109.51  3.000
 K41  H1   C5  N3   109.69  3.000
 K41  H4   N   C3   118.04  3.000
 K41  H4   N   C4   115.09  3.000
 K41  C3   N   C4   126.86  3.000
 K41  H7   C   H6   108.17  3.000
 K41  H7   C   H5   107.82  3.000
 K41  H6   C   H5   107.66  3.000
 K41  H7   C   C1   110.94  3.000
 K41  H6   C   C1   112.25  3.000
 K41  H5   C   C1   109.85  3.000
 K41  H8   C1  C3   108.53  3.000
 K41  H8   C1  C2   108.85  3.000
 K41  C3   C1  C2   111.18  3.000
 K41  H8   C1  C    108.06  3.000
 K41  C3   C1  C    108.81  3.000
 K41  C2   C1  C    111.31  3.000
 K41  H11  C2  H10  107.70  3.000
 K41  H11  C2  H9   107.77  3.000
 K41  H10  C2  H9   108.11  3.000
 K41  H11  C2  C1   109.71  3.000
 K41  H10  C2  C1   111.97  3.000
 K41  H9   C2  C1   111.41  3.000
 K41  C1   C3  O    123.68  3.000
 K41  O    C3  N    122.83  3.000
 K41  C1   C3  N    113.46  3.000
 K41  N3   N2  N1   107.21  3.000
 K41  C4   N4  N3   101.54  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
 K41  CONST_01  N3  N4  C4  N1    0.00   0.0  0
 K41  CONST_02  N4  N3  N2  N1    0.00   0.0  0
 K41  CONST_03  C4  N1  N2  N3    0.00   0.0  0
 K41  CONST_04  N2  N3  N4  C4    0.00   0.0  0
 K41  CONST_05  N4  C4  N1  N2    0.00   0.0  0
 K41  CONST_06  C5  N3  N2  N1  180.00   0.0  0
 K41  CONST_07  N   C4  N4  N3  180.00   0.0  0
 K41  CONST_08  C5  N3  N4  C4  180.00   0.0  0
 K41  CONST_09  N2  N1  C4  N   180.00   0.0  0
 K41  CONST_10  C3  N   C4  N1    0.00   0.0  0
 K41  CONST_11  N4  C4  N   C3  180.00   0.0  0
 K41  CONST_12  H4  N   C4  N1  180.00   0.0  0
 K41  CONST_13  C1  C3  N   C4  180.00   0.0  0
 K41  CONST_14  O   C3  N   C4    0.00   0.0  0
 K41  Var_01    H1  C5  N3  N2  117.22  30.0  2
 K41  Var_02    C   C1  C3  N    81.58  30.0  2
 K41  Var_03    H9  C2  C1  C    59.08  30.0  3
 K41  Var_04    H5  C   C1  C2   56.26  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
 K41  plan-1  N1  0.020
 K41  plan-1  N3  0.020
 K41  plan-1  C4  0.020
 K41  plan-1  C5  0.020
 K41  plan-1  N   0.020
 K41  plan-1  N2  0.020
 K41  plan-1  N4  0.020
 K41  plan-2  C4  0.020
 K41  plan-2  N   0.020
 K41  plan-2  O   0.020
 K41  plan-2  C1  0.020
 K41  plan-2  C3  0.020
 K41  plan-2  H4  0.020

