# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 10:03:16 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(O)=O)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
 73P  73P  '(2~{S})-6-azanyl-2-(carboxyamino)hexanoic acid'  L-peptide  25  13  .  2022-09-22  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_73P
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
 73P  C1   C  CH2    0  -0.270   4.2404  -0.5936   0.2766
 73P  C9   C  CH2    0  -0.440   0.6452   0.8416  -0.1855
 73P  C12  C  CH1    0  -0.159  -0.7537   0.4005   0.2539
 73P  C20  C  C      0   0.390  -1.7714   1.5169  -0.0748
 73P  N23  N  NH1    0  -0.649  -1.0690  -0.8789  -0.3297
 73P  C25  C  C      0   0.497  -2.2591  -1.5309   0.0312
 73P  O26  O  O      0  -0.654  -2.7552  -1.2438   1.1420
 73P  O22  O  O      0  -0.614  -2.5023   1.3618  -1.0720
 73P  O21  O  OC    -1  -0.633  -1.7480   2.5152   0.6791
 73P  C6   C  CH2    0  -0.408   1.7553  -0.1008   0.2618
 73P  C5   C  CH2    0  -0.425   3.1386   0.3418  -0.1969
 73P  N1   N  NH2    0  -0.801   5.5457  -0.1547  -0.1993
 73P  H1   H  HCH2   0   0.209   4.2592  -0.5969   1.3703
 73P  H2   H  HCH2   0   0.184   3.9881  -1.6204  -0.0271
 73P  H3   H  HCH2   0   0.202   0.6690   0.9426  -1.2782
 73P  H4   H  HCH2   0   0.216   0.8359   1.8412   0.2145
 73P  H5   H  HCH1   0   0.195  -0.7348   0.2840   1.3410
 73P  H6   H  HNH1   0   0.326  -0.9034  -0.9093  -1.3249
 73P  H9   H  HCH2   0   0.202   1.7399  -0.1728   1.3554
 73P  H10  H  HCH2   0   0.211   1.5516  -1.1083  -0.1101
 73P  H11  H  HCH2   0   0.208   3.3479   1.3541   0.1635
 73P  H12  H  HCH2   0   0.206   3.1583   0.3943  -1.2919
 73P  H13  H  HNH2   0   0.344   6.2580  -0.7896   0.1387
 73P  H14  H  HNH2   0   0.335   5.5730  -0.2361  -1.2088
 73P  OXT  O  OC    -1  -0.670  -2.6890  -2.3844  -0.7796

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
 73P  N1   C1   single  1.457  0.020  1.457
 73P  C1   C5   single  1.521  0.020  1.521
 73P  O22  C20  deloc   1.246  0.020  1.246
 73P  C5   C6   single  1.523  0.020  1.523
 73P  C6   C9   single  1.523  0.020  1.523
 73P  C20  O21  deloc   1.251  0.020  1.251
 73P  C20  C12  single  1.546  0.020  1.546
 73P  C9   C12  single  1.531  0.020  1.531
 73P  C12  N23  single  1.441  0.020  1.441
 73P  O26  C25  deloc   1.250  0.020  1.250
 73P  N23  C25  single  1.404  0.020  1.404
 73P  C1   H1   single  0.970  0.020  1.090
 73P  C1   H2   single  0.970  0.020  1.090
 73P  C9   H3   single  0.970  0.020  1.090
 73P  C9   H4   single  0.970  0.020  1.090
 73P  C12  H5   single  0.970  0.020  1.090
 73P  N23  H6   single  0.890  0.020  1.040
 73P  C6   H9   single  0.970  0.020  1.090
 73P  C6   H10  single  0.970  0.020  1.090
 73P  C5   H11  single  0.970  0.020  1.090
 73P  C5   H12  single  0.970  0.020  1.090
 73P  N1   H13  single  0.890  0.020  1.040
 73P  N1   H14  single  0.890  0.020  1.040
 73P  C25  OXT  deloc   1.253  0.020  1.253

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
 73P  H2   C1   H1   106.09  3.000
 73P  H2   C1   N1   113.36  3.000
 73P  H1   C1   N1   108.18  3.000
 73P  H2   C1   C5   108.78  3.000
 73P  H1   C1   C5   109.00  3.000
 73P  N1   C1   C5   111.22  3.000
 73P  H4   C9   H3   106.04  3.000
 73P  H4   C9   C6   109.33  3.000
 73P  H3   C9   C6   109.48  3.000
 73P  H4   C9   C12  108.52  3.000
 73P  H3   C9   C12  109.39  3.000
 73P  C6   C9   C12  113.79  3.000
 73P  H5   C12  N23  108.16  3.000
 73P  H5   C12  C20  107.44  3.000
 73P  N23  C12  C20  114.26  3.000
 73P  H5   C12  C9   107.48  3.000
 73P  N23  C12  C9   109.84  3.000
 73P  C20  C12  C9   109.41  3.000
 73P  O21  C20  O22  126.33  3.000
 73P  O21  C20  C12  115.83  3.000
 73P  O22  C20  C12  117.80  3.000
 73P  H6   N23  C25  112.24  3.000
 73P  H6   N23  C12  112.96  3.000
 73P  C25  N23  C12  119.58  3.000
 73P  OXT  C25  O26  126.53  3.000
 73P  OXT  C25  N23  116.14  3.000
 73P  O26  C25  N23  117.27  3.000
 73P  H10  C6   H9   106.04  3.000
 73P  H10  C6   C5   109.55  3.000
 73P  H9   C6   C5   109.42  3.000
 73P  H10  C6   C9   109.54  3.000
 73P  H9   C6   C9   108.87  3.000
 73P  C5   C6   C9   113.18  3.000
 73P  H12  C5   H11  106.33  3.000
 73P  H12  C5   C6   109.33  3.000
 73P  H11  C5   C6   110.07  3.000
 73P  H12  C5   C1   109.11  3.000
 73P  H11  C5   C1   109.13  3.000
 73P  C6   C5   C1   112.67  3.000
 73P  H14  N1   H13  105.27  3.000
 73P  H14  N1   C1   108.99  3.000
 73P  H13  N1   C1   109.41  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
 73P  Var_01  C9   C6   C5   C1   178.99  30.0  3
 73P  Var_02  C5   C6   C9   C12  179.30  30.0  1
 73P  Var_03  O26  C25  N23  C12  -24.57  30.0  2
 73P  Var_04  N1   C1   C5   C6   178.98  30.0  1
 73P  Var_05  H13  N1   C1   C5   179.42  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
 73P  chir_01  C12  C20  C9  N23  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
 73P  plan-1  C12  0.020
 73P  plan-1  C20  0.020
 73P  plan-1  O22  0.020
 73P  plan-1  O21  0.020
 73P  plan-2  N23  0.020
 73P  plan-2  C25  0.020
 73P  plan-2  O26  0.020
 73P  plan-2  OXT  0.020

