# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:00:28 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (2~{S})-2-azanyl-3-butoxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOC[C@H](N)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
 73C  73C  '(2~{S})-2-azanyl-3-butoxy-propanoic acid'  L-peptide  25  11  .  2019-03-22  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_73C
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
 73C  N    N  NH2    0  -0.782  19.4981  16.2934  60.2712
 73C  CA   C  CH1    0  -0.260  18.5253  17.2544  59.7737
 73C  C    C  C      0   0.378  18.7713  18.7379  60.1834
 73C  O    O  O      0  -0.612  17.9332  19.5643  59.7661
 73C  CB   C  CH2    0  -0.124  17.1214  16.8353  60.1824
 73C  OG   O  O2     0  -0.488  16.8053  15.5821  59.6171
 73C  C1   C  CH2    0  -0.146  15.4507  15.2213  59.7267
 73C  C2   C  CH2    0  -0.455  15.0131  14.8077  61.1254
 73C  C3   C  CH2    0  -0.424  13.5797  14.2900  61.1325
 73C  C4   C  CH3    0  -0.656  13.0859  13.9513  62.5317
 73C  O1   O  OC    -1  -0.597  19.7814  18.9796  60.8701
 73C  H1   H  HNH2   0   0.332  20.4170  16.5787  59.9563
 73C  H2   H  HNH2   0   0.321  19.5442  16.3846  61.2806
 73C  H4   H  HCH1   0   0.216  18.5651  17.2245  58.6769
 73C  H5   H  HCH2   0   0.195  16.4061  17.5940  59.8464
 73C  H6   H  HCH2   0   0.184  17.0615  16.8016  61.2814
 73C  H7   H  HCH2   0   0.184  14.8026  16.0368  59.3702
 73C  H8   H  HCH2   0   0.215  15.3037  14.3784  59.0446
 73C  H9   H  HCH2   0   0.215  15.6859  14.0287  61.4979
 73C  H10  H  HCH2   0   0.214  12.9185  15.0371  60.6825
 73C  H11  H  HCH3   0   0.225  12.0606  13.5804  62.5163
 73C  H12  H  HCH3   0   0.216  13.7093  13.1839  62.9938
 73C  H13  H  HCH3   0   0.217  13.1116  14.8294  63.1790
 73C  H3   H  HCH2   0   0.219  15.0948  15.6508  61.8184
 73C  H15  H  HCH2   0   0.214  13.5130  13.4039  60.4940

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
 73C  OG  C1   single  1.406  0.020  1.406
 73C  OG  CB   single  1.411  0.020  1.411
 73C  C1  C2   single  1.523  0.020  1.523
 73C  CB  CA   single  1.530  0.020  1.530
 73C  CA  C    single  1.525  0.021  1.525
 73C  CA  N    single  1.458  0.019  1.458
 73C  C2  C3   single  1.524  0.020  1.524
 73C  C   O    deloc   1.231  0.020  1.231
 73C  C3  C4   single  1.522  0.020  1.522
 73C  C   O1   deloc   1.245  0.020  1.245
 73C  N   H1   single  0.890  0.020  1.040
 73C  N   H2   single  0.890  0.020  1.040
 73C  CA  H4   single  0.970  0.020  1.090
 73C  CB  H5   single  0.970  0.020  1.090
 73C  CB  H6   single  0.970  0.020  1.090
 73C  C1  H7   single  0.970  0.020  1.090
 73C  C1  H8   single  0.970  0.020  1.090
 73C  C2  H9   single  0.970  0.020  1.090
 73C  C3  H10  single  0.970  0.020  1.090
 73C  C4  H11  single  0.970  0.020  1.090
 73C  C4  H12  single  0.970  0.020  1.090
 73C  C4  H13  single  0.970  0.020  1.090
 73C  C2  H3   single  0.970  0.020  1.090
 73C  C3  H15  single  0.970  0.020  1.090

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
 73C  H2   N   H1   104.06  3.000
 73C  H2   N   CA   108.14  3.000
 73C  H1   N   CA   108.31  3.000
 73C  H4   CA  CB   107.12  3.000
 73C  H4   CA  C    106.43  3.000
 73C  CB   CA  C    110.10  1.900
 73C  H4   CA  N    107.42  3.000
 73C  C    CA  N    111.00  2.800
 73C  CB   CA  N    110.50  1.700
 73C  O1   C   O    126.89  3.000
 73C  O1   C   CA   117.25  3.000
 73C  O    C   CA   120.80  1.700
 73C  H6   CB  H5   106.97  3.000
 73C  H6   CB  OG   111.14  3.000
 73C  H5   CB  OG   110.24  3.000
 73C  H6   CB  CA   109.08  3.000
 73C  H5   CB  CA   109.23  3.000
 73C  OG   CB  CA   110.12  3.000
 73C  C1   OG  CB   114.37  3.000
 73C  H8   C1  H7   106.83  3.000
 73C  H8   C1  C2   108.95  3.000
 73C  H7   C1  C2   109.23  3.000
 73C  H8   C1  OG   106.17  3.000
 73C  H7   C1  OG   110.60  3.000
 73C  C2   C1  OG   114.72  3.000
 73C  H3   C2  H9   106.67  3.000
 73C  H3   C2  C3   109.21  3.000
 73C  H9   C2  C3   109.55  3.000
 73C  H3   C2  C1   110.54  3.000
 73C  H9   C2  C1   109.22  3.000
 73C  C3   C2  C1   111.52  3.000
 73C  H15  C3  H10  106.03  3.000
 73C  H15  C3  C4   109.67  3.000
 73C  H10  C3  C4   109.50  3.000
 73C  H15  C3  C2   109.25  3.000
 73C  H10  C3  C2   109.54  3.000
 73C  C4   C3  C2   112.64  3.000
 73C  H13  C4  H12  107.53  3.000
 73C  H13  C4  H11  107.72  3.000
 73C  H12  C4  H11  107.69  3.000
 73C  H13  C4  C3   111.02  3.000
 73C  H12  C4  C3   111.12  3.000
 73C  H11  C4  C3   111.57  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
 73C  Var_01  C2   C1  OG  CB   -73.50  30.0  3
 73C  Var_02  C3   C2  C1  OG  -173.86  30.0  3
 73C  Var_03  C4   C3  C2  C1  -176.39  30.0  3
 73C  Var_04  H5   CB  OG  C1   -48.16  30.0  3
 73C  Var_05  H11  C4  C3  C2  -179.84  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
 73C  chir_01  CA  CB  C  N  negativ

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
 73C  plan-1  CA  0.020
 73C  plan-1  C   0.020
 73C  plan-1  O   0.020
 73C  plan-1  O1  0.020

