# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:23:41 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCn1cc(C[C@H](N)C(O)=O)nn1
#
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
 5LB  5LB  '(2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid'  peptide  26  14  .  2022-07-23  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_5LB
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
 5LB  N15  N  NH2    0  -0.800   5.5193  -0.7489  -0.3697
 5LB  C16  C  CH2    0  -0.285   4.2274  -0.1270  -0.5932
 5LB  C17  C  CH2    0  -0.303   3.3826  -0.2735   0.6669
 5LB  N26  N  NR5    0  -0.252   2.0720   0.3219   0.5121
 5LB  C02  C  C      0   0.388  -3.7432  -0.1669   0.0248
 5LB  C22  C  CH1    0  -0.223  -2.2228  -0.4256   0.2068
 5LB  C24  C  CR5    0   0.168   0.0188   0.7598   0.0534
 5LB  C25  C  CR15   0  -0.075   0.9403  -0.2596   0.0768
 5LB  N27  N  N      0  -0.120   1.8856   1.6081   0.7371
 5LB  N28  N  N      0  -0.332   0.6528   1.8813   0.4671
 5LB  N29  N  NH2    0  -0.775  -1.7249  -1.6585  -0.3812
 5LB  H6   H  HNH2   0   0.356   6.0232  -0.8081  -1.2444
 5LB  H7   H  HCH2   0   0.211   4.2763   0.9348  -0.8678
 5LB  H8   H  HCH2   0   0.235   3.7281  -0.6436  -1.4154
 5LB  H9   H  HCH2   0   0.267   3.2504  -1.3260   0.9124
 5LB  H10  H  HCH2   0   0.269   3.8675   0.2104   1.5151
 5LB  H26  H  HCH1   0   0.224  -2.0399  -0.4830   1.2871
 5LB  H27  H  HCH2   0   0.236  -1.5190   0.7901  -1.4206
 5LB  H28  H  HCH2   0   0.248  -1.8675   1.6890   0.0386
 5LB  H29  H  HCR5   0   0.295   0.8612  -1.3054  -0.1598
 5LB  H30  H  HNH2   0   0.337  -2.2289  -2.4372   0.0253
 5LB  H2   H  HNH2   0   0.346   6.0810  -0.1626   0.2348
 5LB  H1   H  HNH2   0   0.325  -1.9907  -1.6727  -1.3600
 5LB  C23  C  CH2    0  -0.518  -1.4225   0.7646  -0.3281
 5LB  O01  O  O      0  -0.604  -4.4007  -1.0149  -0.6081
 5LB  OXT  O  OC    -1  -0.619  -4.1847   0.8794   0.5443

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
 5LB  N15  C16  single    1.451  0.020  1.451
 5LB  C16  C17  single    1.524  0.020  1.524
 5LB  C17  N26  single    1.448  0.020  1.448
 5LB  N26  C25  aromatic  1.345  0.020  1.345
 5LB  N26  N27  aromatic  1.319  0.020  1.319
 5LB  O01  C02  deloc     1.246  0.020  1.246
 5LB  C02  C22  single    1.553  0.020  1.553
 5LB  C22  C23  single    1.531  0.020  1.531
 5LB  C22  N29  single    1.454  0.020  1.454
 5LB  C23  C24  single    1.491  0.020  1.491
 5LB  C24  C25  aromatic  1.374  0.020  1.374
 5LB  C24  N28  aromatic  1.353  0.020  1.353
 5LB  N27  N28  aromatic  1.291  0.020  1.291
 5LB  N15  H6   single    0.890  0.020  1.040
 5LB  C16  H7   single    0.970  0.020  1.090
 5LB  C16  H8   single    0.970  0.020  1.090
 5LB  C17  H9   single    0.970  0.020  1.090
 5LB  C17  H10  single    0.970  0.020  1.090
 5LB  C22  H26  single    0.970  0.020  1.090
 5LB  C23  H27  single    0.970  0.020  1.090
 5LB  C23  H28  single    0.970  0.020  1.090
 5LB  C25  H29  single    0.930  0.020  1.080
 5LB  N29  H30  single    0.890  0.020  1.040
 5LB  N15  H2   single    0.890  0.020  1.040
 5LB  C02  OXT  deloc     1.249  0.020  1.249
 5LB  N29  H1   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
 5LB  H2   N15  H6   105.90  3.000
 5LB  H2   N15  C16  109.74  3.000
 5LB  H6   N15  C16  109.61  3.000
 5LB  H8   C16  H7   106.84  3.000
 5LB  H8   C16  C17  108.88  3.000
 5LB  H7   C16  C17  108.93  3.000
 5LB  H8   C16  N15  108.68  3.000
 5LB  H7   C16  N15  114.42  3.000
 5LB  C17  C16  N15  108.96  3.000
 5LB  H10  C17  H9   107.92  3.000
 5LB  H10  C17  N26  107.65  3.000
 5LB  H9   C17  N26  108.16  3.000
 5LB  H10  C17  C16  110.73  3.000
 5LB  H9   C17  C16  110.28  3.000
 5LB  N26  C17  C16  111.95  3.000
 5LB  N27  N26  C25  110.97  3.000
 5LB  N27  N26  C17  120.71  3.000
 5LB  C25  N26  C17  128.22  3.000
 5LB  OXT  C02  C22  115.91  3.000
 5LB  OXT  C02  O01  126.51  3.000
 5LB  C22  C02  O01  117.57  3.000
 5LB  H26  C22  N29  107.26  3.000
 5LB  H26  C22  C23  107.31  3.000
 5LB  N29  C22  C23  109.82  3.000
 5LB  H26  C22  C02  106.70  3.000
 5LB  N29  C22  C02  115.42  3.000
 5LB  C23  C22  C02  109.96  3.000
 5LB  N28  C24  C25  107.18  3.000
 5LB  N28  C24  C23  121.91  3.000
 5LB  C25  C24  C23  130.91  3.000
 5LB  H29  C25  C24  131.94  3.000
 5LB  H29  C25  N26  123.62  3.000
 5LB  C24  C25  N26  104.42  3.000
 5LB  N28  N27  N26  107.79  3.000
 5LB  N27  N28  C24  109.63  3.000
 5LB  H1   N29  H30  104.25  3.000
 5LB  H1   N29  C22  108.21  3.000
 5LB  H30  N29  C22  108.62  3.000
 5LB  H28  C23  H27  106.23  3.000
 5LB  H28  C23  C24  108.15  3.000
 5LB  H27  C23  C24  109.87  3.000
 5LB  H28  C23  C22  109.18  3.000
 5LB  H27  C23  C22  108.67  3.000
 5LB  C24  C23  C22  114.43  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
 5LB  CONST_01  N28  C24  C25  N26     0.00   0.0  0
 5LB  CONST_02  C24  N28  N27  N26     0.00   0.0  0
 5LB  CONST_03  N27  N26  C25  C24     0.00   0.0  0
 5LB  CONST_04  N28  N27  N26  C25     0.00   0.0  0
 5LB  CONST_05  N27  N28  C24  C25     0.00   0.0  0
 5LB  CONST_06  C24  C25  N26  C17   180.00   0.0  0
 5LB  CONST_07  N28  N27  N26  C17   180.00   0.0  0
 5LB  CONST_08  C23  C24  C25  N26   180.00   0.0  0
 5LB  CONST_09  N27  N28  C24  C23   180.00   0.0  0
 5LB  CONST_10  H29  C25  N26  N27   180.00   0.0  0
 5LB  Var_01    C25  N26  C17  C16    90.72  30.0  2
 5LB  Var_02    C25  C24  C23  C22    43.03  30.0  2
 5LB  Var_03    N26  C17  C16  N15  -179.73  30.0  3
 5LB  Var_04    H6   N15  C16  C17   169.76  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
 5LB  chir_01  C22  C02  C23  N29  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
 5LB  plan-1  C17  0.020
 5LB  plan-1  N26  0.020
 5LB  plan-1  C24  0.020
 5LB  plan-1  C25  0.020
 5LB  plan-1  N27  0.020
 5LB  plan-1  N28  0.020
 5LB  plan-1  H29  0.020
 5LB  plan-1  C23  0.020
 5LB  plan-2  C02  0.020
 5LB  plan-2  C22  0.020
 5LB  plan-2  O01  0.020
 5LB  plan-2  OXT  0.020

