# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:53:29 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1nnc(NC(=O)c2occc2)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
 W1J  W1J  N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide  ligand  27  16  .  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_W1J
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
 W1J  N1   N  N     0  -0.052   0.3626  11.1956   -7.3532
 W1J  N3   N  NH1   0  -0.739   1.9549  10.8346  -10.3424
 W1J  C4   C  C     0   0.470   2.3856   9.8452  -11.1805
 W1J  C5   C  CR5   0   0.270   3.0114  10.3368  -12.4116
 W1J  C6   C  CR15  0  -0.347   3.3169  11.5701  -12.9025
 W1J  C7   C  CR15  0  -0.322   3.9309  11.3524  -14.1633
 W1J  C8   C  CR15  0   0.019   3.9504  10.0064  -14.3371
 W1J  O    O  O     0  -0.435   2.2683   8.6623  -10.9415
 W1J  O1   O  O     0  -0.392   3.3992   9.3866  -13.2865
 W1J  N4   N  N     0  -0.288   1.1369   9.5054   -8.5094
 W1J  C3   C  CR5   0   0.640   1.3392  10.6479   -9.1311
 W1J  N2   N  N     0  -0.372   0.8718  11.6949   -8.4355
 W1J  N    N  NR5   0  -0.084   0.5300   9.9144   -7.4153
 W1J  C2   C  CH2   0  -0.293   0.0528   8.9914   -6.4002
 W1J  C1   C  CH2   0  -0.450  -1.0325   8.0705   -6.9357
 W1J  C    C  CH3   0  -0.667  -2.2777   8.8066   -7.4052
 W1J  H1   H  HNH1  0   0.433   2.0459  11.7999  -10.6224
 W1J  H2   H  HCR5  0   0.282   3.1384  12.5268  -12.4374
 W1J  H3   H  HCR5  0   0.279   4.3060  12.0961  -14.8466
 W1J  H4   H  HCR5  0   0.294   4.3112   9.3784  -15.1355
 W1J  H5   H  HCH2  0   0.290   0.9098   8.4226   -6.0413
 W1J  H6   H  HCH2  0   0.277  -0.3161   9.6056   -5.5808
 W1J  H7   H  HCH2  0   0.251  -1.2856   7.3839   -6.1259
 W1J  H8   H  HCH2  0   0.244  -0.6228   7.4581   -7.7412
 W1J  H9   H  HCH3  0   0.242  -3.0318   8.0998   -7.7499
 W1J  H10  H  HCH3  0   0.227  -2.7189   9.3941   -6.5987
 W1J  H11  H  HCH3  0   0.224  -2.0665   9.4834   -8.2344

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
 W1J  C7  C8   aromatic  1.357  0.020  1.357
 W1J  C7  C6   aromatic  1.419  0.020  1.419
 W1J  C8  O1   aromatic  1.339  0.020  1.339
 W1J  C6  C5   aromatic  1.362  0.020  1.362
 W1J  O1  C5   aromatic  1.349  0.020  1.349
 W1J  C5  C4   single    1.466  0.020  1.466
 W1J  C4  O    double    1.213  0.020  1.213
 W1J  C4  N3   single    1.366  0.020  1.366
 W1J  N3  C3   single    1.372  0.020  1.372
 W1J  C3  N4   aromatic  1.316  0.020  1.316
 W1J  C3  N2   aromatic  1.341  0.020  1.341
 W1J  N4  N    aromatic  1.316  0.020  1.316
 W1J  N2  N1   aromatic  1.296  0.020  1.296
 W1J  N   N1   aromatic  1.294  0.020  1.294
 W1J  N   C2   single    1.453  0.020  1.453
 W1J  C   C1   single    1.521  0.020  1.521
 W1J  C1  C2   single    1.521  0.020  1.521
 W1J  N3  H1   single    0.860  0.020  1.020
 W1J  C6  H2   single    0.930  0.020  1.080
 W1J  C7  H3   single    0.930  0.020  1.080
 W1J  C8  H4   single    0.930  0.020  1.080
 W1J  C2  H5   single    0.970  0.020  1.090
 W1J  C2  H6   single    0.970  0.020  1.090
 W1J  C1  H7   single    0.970  0.020  1.090
 W1J  C1  H8   single    0.970  0.020  1.090
 W1J  C   H9   single    0.970  0.020  1.090
 W1J  C   H10  single    0.970  0.020  1.090
 W1J  C   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
 W1J  N    N1  N2   106.89  3.000
 W1J  H1   N3  C3   114.56  3.000
 W1J  H1   N3  C4   119.61  3.000
 W1J  C3   N3  C4   125.78  3.000
 W1J  O    C4  C5   122.27  3.000
 W1J  O    C4  N3   123.72  3.000
 W1J  C5   C4  N3   114.01  3.000
 W1J  O1   C5  C6   109.85  3.000
 W1J  O1   C5  C4   115.55  3.000
 W1J  C6   C5  C4   134.59  3.000
 W1J  H2   C6  C7   126.21  3.000
 W1J  H2   C6  C5   127.63  3.000
 W1J  C7   C6  C5   106.16  3.000
 W1J  H3   C7  C8   126.75  3.000
 W1J  H3   C7  C6   127.46  3.000
 W1J  C8   C7  C6   105.79  3.000
 W1J  H4   C8  O1   116.70  3.000
 W1J  H4   C8  C7   132.64  3.000
 W1J  O1   C8  C7   110.66  3.000
 W1J  C8   O1  C5   107.54  3.000
 W1J  N    N4  C3   101.17  3.000
 W1J  N2   C3  N4   112.28  3.000
 W1J  N2   C3  N3   120.55  3.000
 W1J  N4   C3  N3   127.17  3.000
 W1J  C3   N2  N1   105.62  3.000
 W1J  C2   N   N4   122.33  3.000
 W1J  C2   N   N1   123.59  3.000
 W1J  N4   N   N1   114.04  3.000
 W1J  H6   C2  H5   108.26  3.000
 W1J  H6   C2  C1   111.40  3.000
 W1J  H5   C2  C1   111.18  3.000
 W1J  H6   C2  N    106.19  3.000
 W1J  H5   C2  N    107.67  3.000
 W1J  C1   C2  N    111.91  3.000
 W1J  H8   C1  H7   106.35  3.000
 W1J  H8   C1  C    110.56  3.000
 W1J  H7   C1  C    110.10  3.000
 W1J  H8   C1  C2   109.37  3.000
 W1J  H7   C1  C2   106.57  3.000
 W1J  C    C1  C2   113.58  3.000
 W1J  H11  C   H10  107.82  3.000
 W1J  H11  C   H9   107.21  3.000
 W1J  H10  C   H9   107.66  3.000
 W1J  H11  C   C1   112.11  3.000
 W1J  H10  C   C1   111.32  3.000
 W1J  H9   C   C1   110.51  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
 W1J  CONST_01  N4  C3  N2  N1     0.00   0.0  0
 W1J  CONST_02  C3  N4  N   N1     0.00   0.0  0
 W1J  CONST_03  C8  C7  C6  C5     0.00   0.0  0
 W1J  CONST_04  C7  C8  O1  C5     0.00   0.0  0
 W1J  CONST_05  O1  C8  C7  C6     0.00   0.0  0
 W1J  CONST_06  C8  O1  C5  C6     0.00   0.0  0
 W1J  CONST_07  O1  C5  C6  C7     0.00   0.0  0
 W1J  CONST_08  N2  N1  N   N4     0.00   0.0  0
 W1J  CONST_09  N   N1  N2  C3     0.00   0.0  0
 W1J  CONST_10  N   N4  C3  N2     0.00   0.0  0
 W1J  CONST_11  N3  C3  N2  N1   180.00   0.0  0
 W1J  CONST_12  N   N4  C3  N3   180.00   0.0  0
 W1J  CONST_13  C7  C6  C5  C4   180.00   0.0  0
 W1J  CONST_14  C8  O1  C5  C4   180.00   0.0  0
 W1J  CONST_15  C2  N   N4  C3   180.00   0.0  0
 W1J  CONST_16  C2  N   N1  N2   180.00   0.0  0
 W1J  CONST_17  H3  C7  C6  C5   180.00   0.0  0
 W1J  CONST_18  H4  C8  O1  C5   180.00   0.0  0
 W1J  CONST_19  H2  C6  C7  C8   180.00   0.0  0
 W1J  CONST_20  C3  N3  C4  C5   180.00   0.0  0
 W1J  CONST_21  N4  C3  N3  C4     0.00   0.0  0
 W1J  CONST_22  N2  C3  N3  C4   180.00   0.0  0
 W1J  CONST_23  H1  N3  C3  N4   180.00   0.0  0
 W1J  CONST_24  C3  N3  C4  O      0.00   0.0  0
 W1J  Var_01    C1  C2  N   N1   114.28  30.0  2
 W1J  Var_02    C6  C5  C4  N3     3.14  30.0  2
 W1J  Var_03    C   C1  C2  N    -61.67  30.0  1
 W1J  Var_04    H9  C   C1  C2  -178.31  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
 W1J  plan-1  C4  0.020
 W1J  plan-1  C5  0.020
 W1J  plan-1  C6  0.020
 W1J  plan-1  C7  0.020
 W1J  plan-1  C8  0.020
 W1J  plan-1  O1  0.020
 W1J  plan-1  H2  0.020
 W1J  plan-1  H3  0.020
 W1J  plan-1  H4  0.020
 W1J  plan-2  N1  0.020
 W1J  plan-2  N3  0.020
 W1J  plan-2  N4  0.020
 W1J  plan-2  C3  0.020
 W1J  plan-2  N2  0.020
 W1J  plan-2  N   0.020
 W1J  plan-2  C2  0.020
 W1J  plan-3  N3  0.020
 W1J  plan-3  C4  0.020
 W1J  plan-3  C5  0.020
 W1J  plan-3  O   0.020
 W1J  plan-3  C3  0.020
 W1J  plan-3  H1  0.020

