# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:31:54 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1[nH]nnn1)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
 9DQ  9DQ  '(2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid'  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9DQ
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
 9DQ  C57  C  C     0   0.551   2.5720   0.0590   0.0116
 9DQ  C59  C  CH1   0  -0.224   1.1349  -0.0844  -0.4555
 9DQ  C60  C  CH2   0  -0.543   0.1994   0.2066   0.7402
 9DQ  C61  C  CR5   0   0.526  -1.2256   0.1262   0.3363
 9DQ  N62  N  NR15  0  -0.475  -2.2155  -0.3967   1.0598
 9DQ  N63  N  N     0  -0.077  -3.3526  -0.2755   0.3969
 9DQ  N64  N  N     0  -0.142  -3.0648   0.2986  -0.7029
 9DQ  N65  N  N     0  -0.347  -1.7601   0.5635  -0.7797
 9DQ  N66  N  NH2   0  -0.780   0.9536  -1.3686  -1.0818
 9DQ  O58  O  O     0  -0.428   3.3604  -0.8462   0.0888
 9DQ  H2   H  HCH1  0   0.294   0.9610   0.6869  -1.2110
 9DQ  H3   H  HCH2  0   0.290   0.3889  -0.5051   1.5465
 9DQ  H4   H  HCH2  0   0.301   0.3878   1.2037   1.1439
 9DQ  H5   H  HNR5  0   0.449  -2.1917  -0.8271   1.9741
 9DQ  H6   H  HNH2  0   0.351   0.9773  -2.1160  -0.3993
 9DQ  H7   H  HNH2  0   0.361   0.0497  -1.4063  -1.5335
 9DQ  OXT  O  OH1   0  -0.593   2.8530   1.3116   0.3473
 9DQ  H1   H  HOH1  0   0.485   3.7620   1.3743   0.6771

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
 9DQ  O58  C57  double    1.203  0.020  1.203
 9DQ  C57  C59  single    1.518  0.020  1.518
 9DQ  C59  C60  single    1.546  0.020  1.546
 9DQ  C59  N66  single    1.440  0.020  1.440
 9DQ  C60  C61  single    1.483  0.020  1.483
 9DQ  C61  N65  aromatic  1.312  0.020  1.312
 9DQ  C61  N62  aromatic  1.333  0.020  1.333
 9DQ  N65  N64  aromatic  1.334  0.020  1.334
 9DQ  N62  N63  aromatic  1.322  0.020  1.322
 9DQ  N64  N63  aromatic  1.274  0.020  1.274
 9DQ  C59  H2   single    0.970  0.020  1.090
 9DQ  C60  H3   single    0.970  0.020  1.090
 9DQ  C60  H4   single    0.970  0.020  1.090
 9DQ  N62  H5   single    0.860  0.020  1.020
 9DQ  N66  H6   single    0.890  0.020  1.040
 9DQ  N66  H7   single    0.890  0.020  1.040
 9DQ  C57  OXT  single    1.327  0.020  1.327
 9DQ  OXT  H1   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
 9DQ  OXT  C57  O58  123.74  3.000
 9DQ  OXT  C57  C59  111.56  3.000
 9DQ  O58  C57  C59  124.69  3.000
 9DQ  H2   C59  N66  107.97  3.000
 9DQ  H2   C59  C60  107.78  3.000
 9DQ  N66  C59  C60  115.35  3.000
 9DQ  H2   C59  C57  107.24  3.000
 9DQ  N66  C59  C57  109.71  3.000
 9DQ  C60  C59  C57  108.49  3.000
 9DQ  H4   C60  H3   106.98  3.000
 9DQ  H4   C60  C61  108.42  3.000
 9DQ  H3   C60  C61  109.41  3.000
 9DQ  H4   C60  C59  110.70  3.000
 9DQ  H3   C60  C59  110.08  3.000
 9DQ  C61  C60  C59  111.13  3.000
 9DQ  N65  C61  N62  106.85  3.000
 9DQ  N62  C61  C60  125.94  3.000
 9DQ  N65  C61  C60  127.21  3.000
 9DQ  H5   N62  N63  120.86  3.000
 9DQ  H5   N62  C61  129.83  3.000
 9DQ  N63  N62  C61  109.31  3.000
 9DQ  N64  N63  N62  106.26  3.000
 9DQ  N65  N64  N63  111.12  3.000
 9DQ  N64  N65  C61  106.46  3.000
 9DQ  H7   N66  H6   107.13  3.000
 9DQ  H7   N66  C59  109.88  3.000
 9DQ  H6   N66  C59  111.23  3.000
 9DQ  H1   OXT  C57  110.23  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
 9DQ  CONST_01  N63  N64  N65  C61    0.00   0.0  0
 9DQ  CONST_02  N64  N63  N62  C61    0.00   0.0  0
 9DQ  CONST_03  N64  N65  C61  N62    0.00   0.0  0
 9DQ  CONST_04  N65  N64  N63  N62    0.00   0.0  0
 9DQ  CONST_05  N65  C61  N62  N63    0.00   0.0  0
 9DQ  CONST_06  N64  N65  C61  C60  180.00   0.0  0
 9DQ  CONST_07  N63  N62  C61  C60  180.00   0.0  0
 9DQ  CONST_08  H5   N62  N63  N64  180.00   0.0  0
 9DQ  CONST_09  H1   OXT  C57  C59  180.00   0.0  0
 9DQ  Var_01    N65  C61  C60  C59  -40.30  30.0  2

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
 9DQ  chir_01  C59  C57  C60  N66  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
 9DQ  plan-1  C60  0.020
 9DQ  plan-1  C61  0.020
 9DQ  plan-1  N62  0.020
 9DQ  plan-1  N63  0.020
 9DQ  plan-1  N64  0.020
 9DQ  plan-1  N65  0.020
 9DQ  plan-1  H5   0.020
 9DQ  plan-2  C57  0.020
 9DQ  plan-2  C59  0.020
 9DQ  plan-2  O58  0.020
 9DQ  plan-2  OXT  0.020
 9DQ  plan-2  H1   0.020

