# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:26:23 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNC(=O)c1[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
 35Y  35Y  3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine  L-peptide  21  14  .  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_35Y
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
 35Y  O1   O  O      0  -0.472  7.6362  -30.8869  23.9536
 35Y  O    O  O      0  -0.594  3.0102  -30.5062  27.1180
 35Y  N3   N  NH1    0  -0.619  5.9742  -29.4726  24.6333
 35Y  C    C  C      0   0.427  3.8659  -29.7096  26.6912
 35Y  N4   N  N      0  -0.328  4.9815  -29.5573  21.9602
 35Y  CA   C  CH1    0  -0.226  5.3465  -30.1037  26.9390
 35Y  N5   N  N      0  -0.132  4.8403  -29.8904  20.6803
 35Y  C6   C  CH2    0  -0.285  6.3099  -29.3454  26.0330
 35Y  N6   N  N      0  -0.059  5.7369  -30.7295  20.3248
 35Y  C7   C  C      0   0.526  6.6238  -30.2322  23.7604
 35Y  N7   N  NR15   0  -0.454  6.4825  -30.9528  21.3853
 35Y  C8   C  CR5    0   0.391  6.0165  -30.2283  22.3999
 35Y  N    N  NH2    0  -0.804  5.5119  -31.5376  26.7712
 35Y  HN3  H  HNH1   0   0.406  5.1137  -29.0233  24.3520
 35Y  HA   H  HCH1   0   0.212  5.5805  -29.7696  27.9656
 35Y  H6   H  HCH2   0   0.246  7.3291  -29.7016  26.1824
 35Y  H6A  H  HCH2   0   0.243  6.3008  -28.2865  26.2910
 35Y  HN7  H  HNR5   0   0.453  7.2668  -31.5922  21.3558
 35Y  H    H  HNH2   0   0.334  6.3432  -31.8511  27.2557
 35Y  H2   H  HNH2   0   0.337  4.7261  -31.9977  27.2118
 35Y  OXT  O  OC    -1  -0.600  3.6579  -28.6219  26.1152

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
 35Y  O1  C7   double    1.221  0.020  1.221
 35Y  O   C    deloc     1.231  0.020  1.231
 35Y  N3  C6   single    1.445  0.020  1.445
 35Y  N3  C7   single    1.327  0.020  1.327
 35Y  N3  HN3  single    0.860  0.020  1.020
 35Y  C   CA   single    1.525  0.021  1.525
 35Y  C   OXT  deloc     1.248  0.020  1.248
 35Y  N4  N5   aromatic  1.330  0.020  1.330
 35Y  N4  C8   aromatic  1.310  0.020  1.310
 35Y  CA  C6   single    1.524  0.020  1.524
 35Y  CA  N    single    1.458  0.019  1.458
 35Y  CA  HA   single    0.970  0.020  0.970
 35Y  N5  N6   aromatic  1.278  0.020  1.278
 35Y  C6  H6   single    0.970  0.020  1.090
 35Y  C6  H6A  single    0.970  0.020  1.090
 35Y  N6  N7   aromatic  1.315  0.020  1.315
 35Y  C7  C8   single    1.490  0.020  1.490
 35Y  N7  C8   aromatic  1.331  0.020  1.331
 35Y  N7  HN7  single    0.860  0.020  1.020
 35Y  N   H    single    0.860  0.020  0.860
 35Y  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
 35Y  HN3  N3  C7  119.22  3.000
 35Y  HN3  N3  C6  115.36  3.000
 35Y  C7   N3  C6  125.02  3.000
 35Y  OXT  C   CA  120.80  1.700
 35Y  OXT  C   O   126.97  3.000
 35Y  CA   C   O   120.80  1.700
 35Y  C8   N4  N5  106.18  3.000
 35Y  HA   CA  N   110.00  3.000
 35Y  HA   CA  C6  105.54  3.000
 35Y  N    CA  C6  110.50  3.000
 35Y  HA   CA  C   110.00  3.000
 35Y  N    CA  C   111.00  2.800
 35Y  C6   CA  C   112.44  3.000
 35Y  N6   N5  N4  110.95  3.000
 35Y  H6A  C6  H6  107.03  3.000
 35Y  H6A  C6  CA  109.71  3.000
 35Y  H6   C6  CA  110.31  3.000
 35Y  H6A  C6  N3  108.23  3.000
 35Y  H6   C6  N3  108.74  3.000
 35Y  CA   C6  N3  112.65  3.000
 35Y  N7   N6  N5  106.55  3.000
 35Y  C8   C7  N3  113.56  3.000
 35Y  C8   C7  O1  118.93  3.000
 35Y  N3   C7  O1  127.50  3.000
 35Y  HN7  N7  C8  129.59  3.000
 35Y  HN7  N7  N6  121.53  3.000
 35Y  C8   N7  N6  108.89  3.000
 35Y  N7   C8  C7  123.51  3.000
 35Y  N7   C8  N4  107.44  3.000
 35Y  C7   C8  N4  129.06  3.000
 35Y  H2   N   H   106.78  3.000
 35Y  H2   N   CA  108.06  3.000
 35Y  H    N   CA  114.00  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
 35Y  CONST_01  N7   N6  N5  N4     0.00   0.0  0
 35Y  CONST_02  N6   N7  C8  N4     0.00   0.0  0
 35Y  CONST_03  N7   C8  N4  N5     0.00   0.0  0
 35Y  CONST_04  C8   N7  N6  N5     0.00   0.0  0
 35Y  CONST_05  C8   N4  N5  N6     0.00   0.0  0
 35Y  CONST_06  C7   C8  N4  N5   180.00   0.0  0
 35Y  CONST_07  C7   C8  N7  N6   180.00   0.0  0
 35Y  CONST_08  HN7  N7  C8  N4   180.00   0.0  0
 35Y  CONST_09  C8   C7  N3  C6   180.00   0.0  0
 35Y  CONST_10  HN3  N3  C7  C8     0.00   0.0  0
 35Y  CONST_11  C6   N3  C7  O1     0.00   0.0  0
 35Y  Var_01    N4   C8  C7  O1  -176.55  30.0  2
 35Y  Var_02    C7   N3  C6  CA  -104.92  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
 35Y  chir_01  CA  C  C6  N  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
 35Y  plan-1  N4   0.020
 35Y  plan-1  N5   0.020
 35Y  plan-1  N6   0.020
 35Y  plan-1  C7   0.020
 35Y  plan-1  N7   0.020
 35Y  plan-1  C8   0.020
 35Y  plan-1  HN7  0.020
 35Y  plan-2  O1   0.020
 35Y  plan-2  N3   0.020
 35Y  plan-2  C6   0.020
 35Y  plan-2  C7   0.020
 35Y  plan-2  C8   0.020
 35Y  plan-2  HN3  0.020
 35Y  plan-3  O    0.020
 35Y  plan-3  C    0.020
 35Y  plan-3  CA   0.020
 35Y  plan-3  OXT  0.020

