# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:14:47 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(2H-tetrazol-2-yl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(cc1)n2ncnn2)C(O)=O
#
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
 TEF  TEF  4-(2H-tetrazol-2-yl)-L-phenylalanine  L-peptide  27  17  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TEF
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
 TEF  CA   C  CH1    0  -0.211  -23.5144  -38.5617  -14.7801
 TEF  N    N  NH2    0  -0.781  -23.2917  -38.0540  -16.1237
 TEF  OXT  O  OC    -1  -0.611  -23.9159  -37.9139  -12.5224
 TEF  CB   C  CH2    0  -0.528  -22.3378  -39.4496  -14.3562
 TEF  N2   N  NR5    0  -0.232  -21.5043  -43.8121  -17.9400
 TEF  O    O  O      0  -0.597  -23.9223  -36.3084  -14.0723
 TEF  CG   C  CR6    0   0.172  -22.1010  -40.5966  -15.2919
 TEF  N3   N  N      0  -0.251  -22.2132  -44.9153  -17.9092
 TEF  CD1  C  CR16   0  -0.308  -21.1009  -40.5542  -16.2603
 TEF  N4   N  N      0  -0.302  -20.6926  -44.9362  -19.4960
 TEF  CE1  C  CR16   0  -0.289  -20.8906  -41.6066  -17.1354
 TEF  N5   N  N      0  -0.062  -20.5952  -43.8064  -18.8777
 TEF  CZ   C  CR6    0   0.382  -21.7041  -42.7280  -17.0497
 TEF  C7   C  CR15   0   0.078  -21.6862  -45.6052  -18.8948
 TEF  CE2  C  CR16   0  -0.290  -22.7106  -42.8020  -16.0972
 TEF  CD2  C  CR16   0  -0.298  -22.8968  -41.7381  -15.2301
 TEF  C    C  C      0   0.389  -23.8032  -37.4885  -13.6908
 TEF  HA   H  HCH1   0   0.220  -24.4044  -39.2052  -14.8200
 TEF  H    H  HNH2   0   0.333  -24.0363  -37.4031  -16.3414
 TEF  H2   H  HNH2   0   0.323  -22.4547  -37.4804  -16.1159
 TEF  HB2  H  HCH2   0   0.236  -21.4312  -38.8394  -14.2896
 TEF  HB3  H  HCH2   0   0.248  -22.5388  -39.8283  -13.3545
 TEF  HD1  H  HCR6   0   0.254  -20.4631  -39.6819  -16.3297
 TEF  HE1  H  HCR6   0   0.282  -20.1026  -41.5454  -17.8725
 TEF  H7   H  HCR5   0   0.304  -22.0183  -46.5896  -19.1804
 TEF  HE2  H  HCR6   0   0.282  -23.3409  -43.6771  -16.0266
 TEF  HD2  H  HCR6   0   0.256  -23.6817  -41.8046  -14.4861

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
 TEF  N    CA   single    1.458  0.019  1.458
 TEF  CA   CB   single    1.530  0.020  1.530
 TEF  CA   C    single    1.525  0.021  1.525
 TEF  CA   HA   single    0.970  0.020  0.970
 TEF  N    H    single    0.860  0.020  0.860
 TEF  N    H2   single    0.890  0.020  1.040
 TEF  C    OXT  deloc     1.249  0.020  1.249
 TEF  CG   CB   single    1.499  0.020  1.499
 TEF  CB   HB2  single    0.970  0.020  1.090
 TEF  CB   HB3  single    0.970  0.020  1.090
 TEF  N5   N2   aromatic  1.306  0.020  1.306
 TEF  N3   N2   aromatic  1.312  0.020  1.312
 TEF  N2   CZ   single    1.417  0.020  1.417
 TEF  O    C    deloc     1.231  0.020  1.231
 TEF  CD1  CG   aromatic  1.393  0.020  1.393
 TEF  CD2  CG   aromatic  1.393  0.020  1.393
 TEF  C7   N3   aromatic  1.313  0.020  1.313
 TEF  CE1  CD1  aromatic  1.385  0.020  1.385
 TEF  CD1  HD1  single    0.930  0.020  1.080
 TEF  N4   C7   aromatic  1.340  0.020  1.340
 TEF  N4   N5   aromatic  1.292  0.020  1.292
 TEF  CZ   CE1  aromatic  1.388  0.020  1.388
 TEF  CE1  HE1  single    0.930  0.020  1.080
 TEF  CZ   CE2  aromatic  1.388  0.020  1.388
 TEF  C7   H7   single    0.930  0.020  1.080
 TEF  CE2  CD2  aromatic  1.385  0.020  1.385
 TEF  CE2  HE2  single    0.930  0.020  1.080
 TEF  CD2  HD2  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
 TEF  HA   CA   C    109.00  3.000
 TEF  HA   CA   CB   109.00  3.000
 TEF  C    CA   CB   110.10  1.900
 TEF  HA   CA   N    110.00  3.000
 TEF  C    CA   N    111.00  2.800
 TEF  CB   CA   N    110.50  1.700
 TEF  H2   N    H    104.17  3.000
 TEF  H2   N    CA   108.47  3.000
 TEF  H    N    CA   114.00  3.000
 TEF  HB3  CB   HB2  106.89  3.000
 TEF  HB3  CB   CG   109.70  3.000
 TEF  HB2  CB   CG   109.49  3.000
 TEF  HB3  CB   CA   108.28  3.000
 TEF  HB2  CB   CA   109.23  3.000
 TEF  CG   CB   CA   113.06  3.000
 TEF  CZ   N2   N5   123.09  3.000
 TEF  CZ   N2   N3   123.54  3.000
 TEF  N5   N2   N3   113.37  3.000
 TEF  CD2  CG   CD1  117.78  3.000
 TEF  CD2  CG   CB   120.60  3.000
 TEF  CD1  CG   CB   121.61  3.000
 TEF  C7   N3   N2   101.97  3.000
 TEF  HD1  CD1  CE1  118.84  3.000
 TEF  HD1  CD1  CG   119.47  3.000
 TEF  CE1  CD1  CG   121.69  3.000
 TEF  C7   N4   N5   106.13  3.000
 TEF  HE1  CE1  CZ   121.01  3.000
 TEF  HE1  CE1  CD1  119.91  3.000
 TEF  CZ   CE1  CD1  119.08  3.000
 TEF  N4   N5   N2   106.70  3.000
 TEF  CE2  CZ   CE1  120.70  3.000
 TEF  CE2  CZ   N2   119.52  3.000
 TEF  CE1  CZ   N2   119.78  3.000
 TEF  H7   C7   N4   124.45  3.000
 TEF  H7   C7   N3   123.72  3.000
 TEF  N4   C7   N3   111.83  3.000
 TEF  HE2  CE2  CD2  120.17  3.000
 TEF  HE2  CE2  CZ   120.73  3.000
 TEF  CD2  CE2  CZ   119.10  3.000
 TEF  HD2  CD2  CE2  118.70  3.000
 TEF  HD2  CD2  CG   119.64  3.000
 TEF  CE2  CD2  CG   121.66  3.000
 TEF  O    C    OXT  126.92  3.000
 TEF  O    C    CA   120.80  1.700
 TEF  OXT  C    CA   115.90  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
 TEF  CONST_01  C7   N4   N5   N2     0.00   0.0  0
 TEF  CONST_02  N4   C7   N3   N2     0.00   0.0  0
 TEF  CONST_03  CD1  CE1  CZ   N2   180.00   0.0  0
 TEF  CONST_04  CD2  CE2  CZ   N2   180.00   0.0  0
 TEF  CONST_05  CZ   CE1  CD1  CG     0.00   0.0  0
 TEF  CONST_06  CZ   CE2  CD2  CG     0.00   0.0  0
 TEF  CONST_07  N4   N5   N2   N3     0.00   0.0  0
 TEF  CONST_08  CE1  CZ   N2   N3   180.00   0.0  0
 TEF  CONST_09  CE2  CZ   N2   N3     0.00   0.0  0
 TEF  CONST_10  N5   N4   C7   N3     0.00   0.0  0
 TEF  CONST_11  CE2  CD2  CG   CD1    0.00   0.0  0
 TEF  CONST_12  CE2  CZ   CE1  CD1    0.00   0.0  0
 TEF  CONST_13  CZ   N2   N5   N4   180.00   0.0  0
 TEF  CONST_14  CD2  CG   CD1  CE1    0.00   0.0  0
 TEF  CONST_15  N5   N2   CZ   CE1    0.00   0.0  0
 TEF  CONST_16  CD2  CE2  CZ   CE1    0.00   0.0  0
 TEF  CONST_17  C7   N3   N2   N5     0.00   0.0  0
 TEF  CONST_18  CE2  CZ   N2   N5   180.00   0.0  0
 TEF  CONST_19  C7   N3   N2   CZ   180.00   0.0  0
 TEF  CONST_20  CE1  CD1  CG   CB   180.00   0.0  0
 TEF  CONST_21  CE2  CD2  CG   CB   180.00   0.0  0
 TEF  CONST_22  H7   C7   N3   N2   180.00   0.0  0
 TEF  CONST_23  HE1  CE1  CZ   N2     0.00   0.0  0
 TEF  CONST_24  HE2  CE2  CZ   N2     0.00   0.0  0
 TEF  CONST_25  HD2  CD2  CG   CD1  180.00   0.0  0
 TEF  CONST_26  HD1  CD1  CE1  CZ   180.00   0.0  0
 TEF  Var_01    CD1  CG   CB   CA    99.98  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TEF  chir_01  CA  N  CB  C  negativ

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
 TEF  plan-1  N2   0.020
 TEF  plan-1  N3   0.020
 TEF  plan-1  N4   0.020
 TEF  plan-1  N5   0.020
 TEF  plan-1  CZ   0.020
 TEF  plan-1  C7   0.020
 TEF  plan-1  H7   0.020
 TEF  plan-2  CB   0.020
 TEF  plan-2  N2   0.020
 TEF  plan-2  CG   0.020
 TEF  plan-2  CD1  0.020
 TEF  plan-2  CE1  0.020
 TEF  plan-2  CZ   0.020
 TEF  plan-2  CE2  0.020
 TEF  plan-2  CD2  0.020
 TEF  plan-2  HD1  0.020
 TEF  plan-2  HE1  0.020
 TEF  plan-2  HE2  0.020
 TEF  plan-2  HD2  0.020
 TEF  plan-3  CA   0.020
 TEF  plan-3  OXT  0.020
 TEF  plan-3  O    0.020
 TEF  plan-3  C    0.020

