# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:53:47 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](n1cc(CN)nn1)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
 TA4  TA4  '(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid'  L-peptide  30  15  .  2022-03-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TA4
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
 TA4  O     O  O      0  -0.585  -0.4710  -3.7080   4.4427
 TA4  C     C  C      0   0.442   0.3746  -4.0574   3.6074
 TA4  CA    C  CH1    0  -0.257   0.8490  -2.9780   2.5858
 TA4  CB    C  CH2    0  -0.432   2.3615  -2.9658   2.3843
 TA4  CG    C  CH1    0  -0.229   2.9110  -2.1799   1.1869
 TA4  CD2   C  CH3    0  -0.662   2.3456  -2.6782  -0.1402
 TA4  CD1   C  CH3    0  -0.654   2.7769  -0.6625   1.2964
 TA4  NT1   N  NR5    0  -0.212   0.3335  -1.6722   2.9559
 TA4  CT5   C  CR15   0  -0.094  -0.7328  -1.0325   2.4525
 TA4  CT4   C  CR5    0   0.124  -0.8326   0.1138   3.2009
 TA4  NT3   N  N      0  -0.327   0.1683   0.0887   4.1082
 TA4  NT2   N  N      0  -0.106   0.8556  -0.9942   3.9538
 TA4  CT6   C  CH2    0  -0.380  -1.7809   1.2633   3.0756
 TA4  N     N  NH2    0  -0.779  -1.2336   2.4573   2.4425
 TA4  OXT   O  OC    -1  -0.600   0.8760  -5.1849   3.4490
 TA4  HA    H  HCH1   0   0.267   0.3671  -3.2210   1.6341
 TA4  HB2   H  HCH2   0   0.233   2.8462  -2.6206   3.3016
 TA4  HB3   H  HCH2   0   0.240   2.6519  -4.0095   2.2595
 TA4  HG    H  HCH1   0   0.223   3.9849  -2.3989   1.1784
 TA4  HD21  H  HCH3   0   0.213   1.2848  -2.4410  -0.2485
 TA4  HD22  H  HCH3   0   0.229   2.8625  -2.2111  -0.9801
 TA4  HD23  H  HCH3   0   0.225   2.4550  -3.7597  -0.2420
 TA4  HD11  H  HCH3   0   0.223   3.1393  -0.2936   2.2565
 TA4  HD12  H  HCH3   0   0.215   1.7454  -0.3260   1.1770
 TA4  HD13  H  HCH3   0   0.222   3.3631  -0.1782   0.5130
 TA4  HT5   H  HCR5   0   0.298  -1.3133  -1.4188   1.6319
 TA4  HT61  H  HCH2   0   0.239  -2.6571   0.9416   2.5103
 TA4  HT62  H  HCH2   0   0.240  -2.1412   1.5421   4.0682
 TA4  H     H  HNH2   0   0.340  -0.9075   2.2236   1.5127
 TA4  H2    H  HNH2   0   0.343  -0.4115   2.7562   2.9525

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
 TA4  O    C     deloc     1.231  0.020  1.231
 TA4  C    CA    single    1.525  0.021  1.525
 TA4  C    OXT   deloc     1.244  0.020  1.244
 TA4  CA   CB    single    1.521  0.033  1.521
 TA4  CA   NT1   single    1.452  0.020  1.452
 TA4  CA   HA    single    0.970  0.020  0.970
 TA4  CB   CG    single    1.534  0.020  1.534
 TA4  CB   HB2   single    0.970  0.020  1.090
 TA4  CB   HB3   single    0.970  0.020  1.090
 TA4  CG   CD2   single    1.526  0.020  1.526
 TA4  CG   CD1   single    1.527  0.020  1.527
 TA4  CG   HG    single    0.970  0.020  1.090
 TA4  CD2  HD21  single    0.970  0.020  1.090
 TA4  CD2  HD22  single    0.970  0.020  1.090
 TA4  CD2  HD23  single    0.970  0.020  1.090
 TA4  CD1  HD11  single    0.970  0.020  1.090
 TA4  CD1  HD12  single    0.970  0.020  1.090
 TA4  CD1  HD13  single    0.970  0.020  1.090
 TA4  NT1  CT5   aromatic  1.341  0.020  1.341
 TA4  NT1  NT2   aromatic  1.315  0.020  1.315
 TA4  CT5  CT4   aromatic  1.373  0.020  1.373
 TA4  CT5  HT5   single    0.930  0.020  1.080
 TA4  CT4  NT3   aromatic  1.351  0.020  1.351
 TA4  CT4  CT6   single    1.495  0.020  1.495
 TA4  NT3  NT2   aromatic  1.292  0.020  1.292
 TA4  CT6  N     single    1.458  0.020  1.458
 TA4  CT6  HT61  single    0.970  0.020  1.090
 TA4  CT6  HT62  single    0.970  0.020  1.090
 TA4  N    H     single    0.860  0.020  0.860
 TA4  N    H2    single    0.890  0.020  1.040

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
 TA4  OXT   C    CA    120.80  1.700
 TA4  OXT   C    O     128.06  3.000
 TA4  CA    C    O     120.80  1.700
 TA4  HA    CA   NT1   105.38  3.000
 TA4  HA    CA   CB    109.00  3.000
 TA4  NT1   CA   CB    112.24  3.000
 TA4  HA    CA   C     110.00  3.000
 TA4  NT1   CA   C     110.33  3.000
 TA4  CB    CA   C     110.50  1.500
 TA4  HB3   CB   HB2   106.27  3.000
 TA4  HB3   CB   CG    107.80  3.000
 TA4  HB2   CB   CG    109.53  3.000
 TA4  HB3   CB   CA    105.75  3.000
 TA4  HB2   CB   CA    109.34  3.000
 TA4  CG    CB   CA    117.53  3.000
 TA4  HG    CG   CD1   106.57  3.000
 TA4  HG    CG   CD2   106.92  3.000
 TA4  CD1   CG   CD2   110.74  3.000
 TA4  HG    CG   CB    104.75  3.000
 TA4  CD1   CG   CB    114.94  3.000
 TA4  CD2   CG   CB    112.25  3.000
 TA4  HD23  CD2  HD22  107.74  3.000
 TA4  HD23  CD2  HD21  107.65  3.000
 TA4  HD22  CD2  HD21  106.90  3.000
 TA4  HD23  CD2  CG    111.55  3.000
 TA4  HD22  CD2  CG    110.73  3.000
 TA4  HD21  CD2  CG    112.03  3.000
 TA4  HD13  CD1  HD12  106.99  3.000
 TA4  HD13  CD1  HD11  107.65  3.000
 TA4  HD12  CD1  HD11  107.83  3.000
 TA4  HD13  CD1  CG    110.01  3.000
 TA4  HD12  CD1  CG    112.42  3.000
 TA4  HD11  CD1  CG    111.72  3.000
 TA4  NT2   NT1  CT5   110.77  3.000
 TA4  NT2   NT1  CA    121.09  3.000
 TA4  CT5   NT1  CA    127.99  3.000
 TA4  HT5   CT5  CT4   132.52  3.000
 TA4  HT5   CT5  NT1   122.91  3.000
 TA4  CT4   CT5  NT1   104.56  3.000
 TA4  CT6   CT4  NT3   122.70  3.000
 TA4  CT6   CT4  CT5   129.97  3.000
 TA4  NT3   CT4  CT5   107.26  3.000
 TA4  NT2   NT3  CT4   109.23  3.000
 TA4  NT3   NT2  NT1   108.16  3.000
 TA4  HT62  CT6  HT61  106.33  3.000
 TA4  HT62  CT6  N     108.02  3.000
 TA4  HT61  CT6  N     108.53  3.000
 TA4  HT62  CT6  CT4   109.22  3.000
 TA4  HT61  CT6  CT4   109.03  3.000
 TA4  N     CT6  CT4   115.33  3.000
 TA4  H2    N    H     105.61  3.000
 TA4  H2    N    CT6   109.13  3.000
 TA4  H     N    CT6   109.30  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
 TA4  CONST_01  NT3   CT4  CT5  NT1     0.00   0.0  0
 TA4  CONST_02  CT4   NT3  NT2  NT1     0.00   0.0  0
 TA4  CONST_03  NT3   NT2  NT1  CT5     0.00   0.0  0
 TA4  CONST_04  NT2   NT3  CT4  CT5     0.00   0.0  0
 TA4  CONST_05  NT2   NT1  CT5  CT4     0.00   0.0  0
 TA4  CONST_06  CT4   CT5  NT1  CA    180.00   0.0  0
 TA4  CONST_07  NT3   NT2  NT1  CA    180.00   0.0  0
 TA4  CONST_08  CT6   CT4  CT5  NT1   180.00   0.0  0
 TA4  CONST_09  CT6   CT4  NT3  NT2   180.00   0.0  0
 TA4  CONST_10  HT5   CT5  CT4  NT3   180.00   0.0  0
 TA4  Var_01    N     CT6  CT4  CT5  -102.08  30.0  2
 TA4  Var_02    H     N    CT6  CT4    58.47  30.0  3
 TA4  Var_03    CD2   CG   CB   CA    -58.40  30.0  3
 TA4  Var_04    HD21  CD2  CG   CB     69.44  30.0  3
 TA4  Var_05    HD11  CD1  CG   CB     49.17  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
 TA4  chir_01  CA  C  CB  NT1  positiv

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
 TA4  plan-1  CA   0.020
 TA4  plan-1  NT1  0.020
 TA4  plan-1  CT5  0.020
 TA4  plan-1  CT4  0.020
 TA4  plan-1  NT3  0.020
 TA4  plan-1  NT2  0.020
 TA4  plan-1  CT6  0.020
 TA4  plan-1  HT5  0.020
 TA4  plan-2  O    0.020
 TA4  plan-2  C    0.020
 TA4  plan-2  CA   0.020
 TA4  plan-2  OXT  0.020

