# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:30:26 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cn(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
 3V8  3V8  (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline  ligand  30  18  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3V8
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
 3V8  C18  C  CH2    0  -0.481  -2.5467   0.6831  -1.1311
 3V8  C17  C  CH1    0  -0.229  -3.4299  -0.2296  -0.2547
 3V8  C16  C  C      0   0.408  -2.6710  -1.5104   0.1464
 3V8  C19  C  CH1    0  -0.111  -1.9042   1.6655  -0.1358
 3V8  C20  C  CH2    0  -0.296  -2.6825   1.4360   1.1871
 3V8  C11  C  CH2    0  -0.569   3.4396  -0.5642  -0.4923
 3V8  C12  C  CH2    0  -0.505   2.7562   0.0222   0.7396
 3V8  C10  C  C      0   0.370   4.7428  -1.3347  -0.2173
 3V8  O3   O  O      0  -0.534   5.1765  -1.3471   0.9513
 3V8  O5   O  O      0  -0.484  -2.3121  -1.6414   1.3337
 3V8  N4   N  NH1    0  -0.562  -3.8283   0.6031   0.8734
 3V8  N5   N  NR5    0  -0.222  -0.4706   1.4889   0.0197
 3V8  C30  C  CR15   0  -0.143   0.2072   0.4482   0.5410
 3V8  C31  C  CR5    0   0.157   1.5281   0.7898   0.3903
 3V8  N8   N  N      0  -0.390   1.5663   2.0033  -0.2055
 3V8  N9   N  N      0  -0.118   0.3617   2.4116  -0.4244
 3V8  H21  H  HCH2   0   0.253  -1.8121   0.1412  -1.7271
 3V8  H20  H  HCH2   0   0.273  -3.1705   1.2464  -1.8271
 3V8  H19  H  HCH1   0   0.253  -4.3240  -0.5356  -0.8039
 3V8  H22  H  HCH1   0   0.319  -2.0179   2.6922  -0.4789
 3V8  H24  H  HCH2   0   0.189  -2.0422   0.9328   1.9126
 3V8  H23  H  HCH2   0   0.253  -2.9983   2.3787   1.6328
 3V8  H11  H  HCH2   0   0.278   2.7425  -1.2244  -1.0186
 3V8  H10  H  HCH2   0   0.285   3.6606   0.2397  -1.2028
 3V8  H13  H  HCH2   0   0.274   2.4925  -0.7768   1.4344
 3V8  H12  H  HCH2   0   0.253   3.4546   0.6719   1.2706
 3V8  H42  H  HCR5   0   0.315  -0.2813  -0.4123   0.9696
 3V8  OXT  O  OC    -1  -0.808  -2.4605  -2.3090  -0.7878
 3V8  H2   H  HNH1   0   0.344  -4.5865   1.2011   0.5684
 3V8  O1   O  OC    -1  -0.772   5.2687  -1.8843  -1.2080

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
 3V8  C18  C17  single    1.543  0.020  1.543
 3V8  C18  C19  single    1.539  0.020  1.539
 3V8  C17  C16  single    1.542  0.020  1.542
 3V8  C17  N4   single    1.458  0.020  1.458
 3V8  C16  O5   deloc     1.247  0.020  1.247
 3V8  C19  C20  single    1.552  0.020  1.552
 3V8  C19  N5   single    1.453  0.020  1.453
 3V8  C20  N4   single    1.451  0.020  1.451
 3V8  C11  C10  single    1.539  0.020  1.539
 3V8  C11  C12  single    1.526  0.020  1.526
 3V8  C12  C31  single    1.490  0.020  1.490
 3V8  C10  O3   deloc     1.247  0.020  1.247
 3V8  N5   C30  aromatic  1.347  0.020  1.347
 3V8  N5   N9   aromatic  1.320  0.020  1.320
 3V8  C30  C31  aromatic  1.373  0.020  1.373
 3V8  C31  N8   aromatic  1.352  0.020  1.352
 3V8  N8   N9   aromatic  1.291  0.020  1.291
 3V8  C18  H21  single    0.970  0.020  1.090
 3V8  C18  H20  single    0.970  0.020  1.090
 3V8  C17  H19  single    0.970  0.020  1.090
 3V8  C19  H22  single    0.970  0.020  1.090
 3V8  C20  H24  single    0.970  0.020  1.090
 3V8  C20  H23  single    0.970  0.020  1.090
 3V8  C11  H11  single    0.970  0.020  1.090
 3V8  C11  H10  single    0.970  0.020  1.090
 3V8  C12  H13  single    0.970  0.020  1.090
 3V8  C12  H12  single    0.970  0.020  1.090
 3V8  C30  H42  single    0.930  0.020  1.080
 3V8  C16  OXT  deloc     1.247  0.020  1.247
 3V8  N4   H2   single    0.890  0.020  1.040
 3V8  C10  O1   deloc     1.249  0.020  1.249

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
 3V8  H20  C18  H21  107.04  3.000
 3V8  H20  C18  C19  108.76  3.000
 3V8  H21  C18  C19  112.93  3.000
 3V8  H20  C18  C17  109.89  3.000
 3V8  H21  C18  C17  113.71  3.000
 3V8  C19  C18  C17  104.43  3.000
 3V8  H19  C17  N4   108.98  3.000
 3V8  H19  C17  C16  107.50  3.000
 3V8  N4   C17  C16  114.06  3.000
 3V8  H19  C17  C18  110.39  3.000
 3V8  N4   C17  C18  104.95  3.000
 3V8  C16  C17  C18  110.94  3.000
 3V8  OXT  C16  O5   126.68  3.000
 3V8  OXT  C16  C17  114.85  3.000
 3V8  O5   C16  C17  118.46  3.000
 3V8  H22  C19  N5   104.57  3.000
 3V8  H22  C19  C20  110.84  3.000
 3V8  N5   C19  C20  112.69  3.000
 3V8  H22  C19  C18  110.77  3.000
 3V8  N5   C19  C18  113.80  3.000
 3V8  C20  C19  C18  104.33  3.000
 3V8  H23  C20  H24  107.29  3.000
 3V8  H23  C20  N4   110.87  3.000
 3V8  H24  C20  N4   110.03  3.000
 3V8  H23  C20  C19  111.48  3.000
 3V8  H24  C20  C19  109.93  3.000
 3V8  N4   C20  C19  107.26  3.000
 3V8  H10  C11  H11  105.02  3.000
 3V8  H10  C11  C10  108.22  3.000
 3V8  H11  C11  C10  108.85  3.000
 3V8  H10  C11  C12  109.39  3.000
 3V8  H11  C11  C12  109.54  3.000
 3V8  C10  C11  C12  115.31  3.000
 3V8  H12  C12  H13  106.29  3.000
 3V8  H12  C12  C31  109.56  3.000
 3V8  H13  C12  C31  109.11  3.000
 3V8  H12  C12  C11  109.56  3.000
 3V8  H13  C12  C11  109.93  3.000
 3V8  C31  C12  C11  112.21  3.000
 3V8  O1   C10  O3   126.35  3.000
 3V8  O1   C10  C11  115.80  3.000
 3V8  O3   C10  C11  117.85  3.000
 3V8  H2   N4   C20  108.51  3.000
 3V8  H2   N4   C17  107.99  3.000
 3V8  C20  N4   C17  106.23  3.000
 3V8  N9   N5   C30  110.68  3.000
 3V8  N9   N5   C19  120.09  3.000
 3V8  C30  N5   C19  129.19  3.000
 3V8  H42  C30  C31  132.70  3.000
 3V8  H42  C30  N5   122.85  3.000
 3V8  C31  C30  N5   104.45  3.000
 3V8  N8   C31  C30  107.39  3.000
 3V8  N8   C31  C12  122.84  3.000
 3V8  C30  C31  C12  129.74  3.000
 3V8  N9   N8   C31  109.40  3.000
 3V8  N8   N9   N5   108.09  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
 3V8  CONST_01  N8   C31  C30  N5     0.00   0.0  0
 3V8  CONST_02  C31  N8   N9   N5     0.00   0.0  0
 3V8  CONST_03  N8   N9   N5   C30    0.00   0.0  0
 3V8  CONST_04  N9   N8   C31  C30    0.00   0.0  0
 3V8  CONST_05  N9   N5   C30  C31    0.00   0.0  0
 3V8  CONST_06  C31  C30  N5   C19  180.00   0.0  0
 3V8  CONST_07  N8   N9   N5   C19  180.00   0.0  0
 3V8  CONST_08  N5   C30  C31  C12  180.00   0.0  0
 3V8  CONST_09  N9   N8   C31  C12  180.00   0.0  0
 3V8  CONST_10  H42  C30  N5   C19    0.00   0.0  0
 3V8  Var_01    C19  C20  N4   C17   29.86  30.0  1
 3V8  Var_02    C30  C31  C12  C11  104.85  30.0  2
 3V8  Var_03    C31  C12  C11  C10  178.13  30.0  3
 3V8  Var_04    O3   C10  C11  C12   -4.46  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
 3V8  chir_01  C17  C18  C16  N4   negativ
 3V8  chir_02  C19  N5   C20  C18  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
 3V8  plan-1  C19  0.020
 3V8  plan-1  C12  0.020
 3V8  plan-1  N5   0.020
 3V8  plan-1  C30  0.020
 3V8  plan-1  C31  0.020
 3V8  plan-1  N8   0.020
 3V8  plan-1  N9   0.020
 3V8  plan-1  H42  0.020
 3V8  plan-2  C11  0.020
 3V8  plan-2  C10  0.020
 3V8  plan-2  O3   0.020
 3V8  plan-2  O1   0.020
 3V8  plan-3  C17  0.020
 3V8  plan-3  C16  0.020
 3V8  plan-3  O5   0.020
 3V8  plan-3  OXT  0.020

