# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 00:51:28 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (4S)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cn(nn1)[C@@H]2CN[C@@H](C2)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
 VH0  VH0  (4S)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-L-proline  L-peptide  28  15  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VH0
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
 VH0  N11   N  NH1   0  -0.612   1.7455   0.8140  -1.4932
 VH0  C23   C  CH2   0  -0.337   0.9008   1.9414  -1.1511
 VH0  C10   C  CH1   0  -0.190   2.4016   0.4613  -0.2521
 VH0  C8    C  C     0   0.540   2.8077  -0.9905  -0.2231
 VH0  O9    O  O     0  -0.544   2.4013  -1.8284  -0.9905
 VH0  C25   C  CH2   0  -0.426   1.4182   0.8046   0.9122
 VH0  C24   C  CH1   0  -0.143   0.3168   1.6398   0.2395
 VH0  N26   N  NR5   0  -0.203  -0.9422   0.9262   0.1342
 VH0  N27   N  N     0  -0.165  -2.0800   1.5467   0.3812
 VH0  N28   N  N     0  -0.235  -3.0482   0.7318   0.1450
 VH0  C30   C  CR15  0  -0.086  -1.1708  -0.3359  -0.2583
 VH0  C29   C  CR5   0   0.046  -2.5362  -0.4490  -0.2677
 VH0  C31   C  CH2   0  -0.359  -3.3650  -1.6281  -0.6441
 VH0  N32   N  NH2   0  -0.811  -4.3963  -1.8883   0.3491
 VH0  H231  H  HCH2  0   0.289   1.5075   2.8477  -1.0813
 VH0  H232  H  HCH2  0   0.286   0.1323   2.1036  -1.9050
 VH0  H10   H  HCH1  0   0.291   3.3050   1.0687  -0.1429
 VH0  H24   H  HCH1  0   0.253   0.0890   2.5532   0.7931
 VH0  H251  H  HCH2  0   0.288   1.0057  -0.0832   1.3921
 VH0  H252  H  HCH2  0   0.292   1.9220   1.3754   1.6873
 VH0  H30   H  HCR5  0   0.318  -0.3923  -1.0474  -0.4990
 VH0  H311  H  HCH2  0   0.253  -3.8578  -1.4306  -1.6004
 VH0  H312  H  HCH2  0   0.234  -2.6880  -2.4726  -0.8187
 VH0  H32   H  HNH2  0   0.352  -4.9215  -2.7061   0.0648
 VH0  H2    H  HNH1  0   0.331   1.1862   0.0388  -1.8418
 VH0  H3    H  HNH2  0   0.352  -3.9635  -2.1329   1.2305
 VH0  OXT   O  OH1   0  -0.518   3.6197  -1.2446   0.7876
 VH0  HXT   H  HOH1  0   0.504   3.8404  -2.1881   0.8137

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
 VH0  N11  C23   single    1.450  0.020  1.450
 VH0  N11  C10   single    1.447  0.020  1.447
 VH0  C23  C24   single    1.538  0.020  1.538
 VH0  C10  C8    single    1.508  0.020  1.508
 VH0  C10  C25   single    1.562  0.020  1.562
 VH0  C8   O9    double    1.207  0.020  1.207
 VH0  C25  C24   single    1.537  0.020  1.537
 VH0  C24  N26   single    1.451  0.020  1.451
 VH0  N26  N27   aromatic  1.319  0.020  1.319
 VH0  N26  C30   aromatic  1.341  0.020  1.341
 VH0  N27  N28   aromatic  1.287  0.020  1.287
 VH0  N28  C29   aromatic  1.352  0.020  1.352
 VH0  C30  C29   aromatic  1.370  0.020  1.370
 VH0  C29  C31   single    1.490  0.020  1.490
 VH0  C31  N32   single    1.455  0.020  1.455
 VH0  C23  H231  single    0.970  0.020  1.090
 VH0  C23  H232  single    0.970  0.020  1.090
 VH0  C10  H10   single    0.970  0.020  1.090
 VH0  C24  H24   single    0.970  0.020  1.090
 VH0  C25  H251  single    0.970  0.020  1.090
 VH0  C25  H252  single    0.970  0.020  1.090
 VH0  C30  H30   single    0.930  0.020  1.080
 VH0  C31  H311  single    0.970  0.020  1.090
 VH0  C31  H312  single    0.970  0.020  1.090
 VH0  N32  H32   single    0.890  0.020  1.040
 VH0  N11  H2    single    0.890  0.020  1.040
 VH0  N32  H3    single    0.890  0.020  1.040
 VH0  C8   OXT   single    1.321  0.020  1.321
 VH0  OXT  HXT   single    0.850  0.020  0.980

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
 VH0  H2    N11  C10   110.93  3.000
 VH0  H2    N11  C23   110.67  3.000
 VH0  C10   N11  C23   104.56  3.000
 VH0  H232  C23  H231  108.21  3.000
 VH0  H232  C23  C24   112.78  3.000
 VH0  H231  C23  C24   108.40  3.000
 VH0  H232  C23  N11   111.33  3.000
 VH0  H231  C23  N11   109.67  3.000
 VH0  C24   C23  N11   106.38  3.000
 VH0  H10   C10  C25   108.86  3.000
 VH0  H10   C10  C8    108.08  3.000
 VH0  C25   C10  C8    111.52  3.000
 VH0  H10   C10  N11   108.94  3.000
 VH0  C25   C10  N11   107.46  3.000
 VH0  C8    C10  N11   111.92  3.000
 VH0  OXT   C8   O9    124.05  3.000
 VH0  OXT   C8   C10   111.44  3.000
 VH0  O9    C8   C10   124.45  3.000
 VH0  H252  C25  H251  106.82  3.000
 VH0  H252  C25  C24   111.04  3.000
 VH0  H251  C25  C24   111.34  3.000
 VH0  H252  C25  C10   110.81  3.000
 VH0  H251  C25  C10   112.78  3.000
 VH0  C24   C25  C10   104.14  3.000
 VH0  H24   C24  N26   105.49  3.000
 VH0  H24   C24  C25   112.46  3.000
 VH0  N26   C24  C25   112.72  3.000
 VH0  H24   C24  C23   111.93  3.000
 VH0  N26   C24  C23   111.12  3.000
 VH0  C25   C24  C23   103.30  3.000
 VH0  C30   N26  N27   110.50  3.000
 VH0  C30   N26  C24   129.19  3.000
 VH0  N27   N26  C24   120.23  3.000
 VH0  N28   N27  N26   108.46  3.000
 VH0  C29   N28  N27   108.91  3.000
 VH0  H30   C30  C29   131.40  3.000
 VH0  H30   C30  N26   124.15  3.000
 VH0  C29   C30  N26   104.45  3.000
 VH0  C31   C29  C30   128.43  3.000
 VH0  C31   C29  N28   123.92  3.000
 VH0  C30   C29  N28   107.66  3.000
 VH0  H312  C31  H311  106.15  3.000
 VH0  H312  C31  N32   114.12  3.000
 VH0  H311  C31  N32   108.03  3.000
 VH0  H312  C31  C29   107.85  3.000
 VH0  H311  C31  C29   109.19  3.000
 VH0  N32   C31  C29   111.31  3.000
 VH0  H3    N32  H32   105.73  3.000
 VH0  H3    N32  C31   109.55  3.000
 VH0  H32   N32  C31   108.69  3.000
 VH0  HXT   OXT  C8    110.35  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
 VH0  CONST_01  C29  N28  N27  N26     0.00   0.0  0
 VH0  CONST_02  N28  C29  C30  N26     0.00   0.0  0
 VH0  CONST_03  C29  C30  N26  N27     0.00   0.0  0
 VH0  CONST_04  C30  C29  N28  N27     0.00   0.0  0
 VH0  CONST_05  C30  N26  N27  N28     0.00   0.0  0
 VH0  CONST_06  N28  N27  N26  C24   180.00   0.0  0
 VH0  CONST_07  C29  C30  N26  C24   180.00   0.0  0
 VH0  CONST_08  C31  C29  C30  N26   180.00   0.0  0
 VH0  CONST_09  C31  C29  N28  N27   180.00   0.0  0
 VH0  CONST_10  H30  C30  N26  C24     0.00   0.0  0
 VH0  CONST_11  HXT  OXT  C8   C10   180.00   0.0  0
 VH0  Var_01    C24  C23  N11  C10   -38.99  30.0  1
 VH0  Var_02    N32  C31  C29  N28   -47.39  30.0  2
 VH0  Var_03    H32  N32  C31  C29  -178.82  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
 VH0  chir_01  C10  N11  C8   C25  positiv
 VH0  chir_02  C24  N26  C23  C25  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
 VH0  plan-1  C24  0.020
 VH0  plan-1  N26  0.020
 VH0  plan-1  N27  0.020
 VH0  plan-1  N28  0.020
 VH0  plan-1  C30  0.020
 VH0  plan-1  C29  0.020
 VH0  plan-1  C31  0.020
 VH0  plan-1  H30  0.020
 VH0  plan-2  C10  0.020
 VH0  plan-2  C8   0.020
 VH0  plan-2  O9   0.020
 VH0  plan-2  OXT  0.020
 VH0  plan-2  HXT  0.020

