# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:34:12 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-2-aminooct-7-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCC=C)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
 1X0  1X0  '(2S)-2-aminooct-7-enoic acid'  ligand  26  11  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1X0
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
 1X0  C17  C  C     0   0.520   3.0751   0.3652   0.0520
 1X0  C18  C  CH1   0  -0.208   1.8625  -0.3992  -0.4633
 1X0  O19  O  O     0  -0.441   3.9292  -0.1016   0.7638
 1X0  N20  N  NH2   0  -0.776   1.9693  -1.8287  -0.2959
 1X0  C24  C  CH2   0  -0.432   0.5962   0.1371   0.2191
 1X0  C25  C  CH2   0  -0.408  -0.6836  -0.4718  -0.3363
 1X0  C26  C  CH2   0  -0.420  -1.9282   0.1073   0.3247
 1X0  C27  C  CH2   0  -0.483  -3.2229  -0.4694  -0.2487
 1X0  C28  C  C1    0  -0.151  -4.4366   0.0514   0.4520
 1X0  H14  H  HCH1  0   0.265   1.7783  -0.1868  -1.5347
 1X0  H15  H  HNH2  0   0.353   2.7741  -2.1837  -0.7960
 1X0  H16  H  HCH2  0   0.228   0.6614  -0.0553   1.2959
 1X0  H17  H  HCH2  0   0.239   0.5538   1.2226   0.1038
 1X0  H18  H  HCH2  0   0.213  -0.7280  -0.2948  -1.4165
 1X0  H19  H  HCH2  0   0.224  -0.6668  -1.5556  -0.2036
 1X0  H20  H  HCH2  0   0.217  -1.8897  -0.0823   1.4025
 1X0  H21  H  HCH2  0   0.218  -1.9369   1.1955   0.2074
 1X0  H22  H  HCH2  0   0.228  -3.2835  -0.2482  -1.3180
 1X0  H23  H  HCH2  0   0.229  -3.1928  -1.5607  -0.1548
 1X0  H24  H  H     0   0.236  -4.5135  -0.1869   1.5105
 1X0  OXT  O  OH1   0  -0.594   3.0860   1.6269  -0.3643
 1X0  HXT  H  HOH1  0   0.480   3.8474   2.0945   0.0093
 1X0  H1   H  HNH2  0   0.342   2.1206  -2.0546   0.6799
 1X0  C1   C  C2    0  -0.541  -5.3926   0.7816  -0.1110
 1X0  H2   H  H     0   0.233  -6.2422   1.1400   0.4556
 1X0  H3   H  H     0   0.229  -5.3600   1.0497  -1.1610

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
 1X0  C28  C27  single  1.495  0.020  1.495
 1X0  C27  C26  single  1.529  0.020  1.529
 1X0  C26  C25  single  1.524  0.020  1.524
 1X0  O19  C17  double  1.206  0.020  1.206
 1X0  C25  C24  single  1.522  0.020  1.522
 1X0  C17  C18  single  1.523  0.020  1.523
 1X0  C24  C18  single  1.535  0.020  1.535
 1X0  C18  N20  single  1.443  0.020  1.443
 1X0  C18  H14  single  0.970  0.020  1.090
 1X0  N20  H15  single  0.890  0.020  1.040
 1X0  C24  H16  single  0.970  0.020  1.090
 1X0  C24  H17  single  0.970  0.020  1.090
 1X0  C25  H18  single  0.970  0.020  1.090
 1X0  C25  H19  single  0.970  0.020  1.090
 1X0  C26  H20  single  0.970  0.020  1.090
 1X0  C26  H21  single  0.970  0.020  1.090
 1X0  C27  H22  single  0.970  0.020  1.090
 1X0  C27  H23  single  0.970  0.020  1.090
 1X0  C28  H24  single  0.930  0.020  1.080
 1X0  C17  OXT  single  1.329  0.020  1.329
 1X0  OXT  HXT  single  0.850  0.020  0.980
 1X0  N20  H1   single  0.890  0.020  1.040
 1X0  C28  C1   double  1.328  0.020  1.328
 1X0  C1   H2   single  0.930  0.020  1.080
 1X0  C1   H3   single  0.930  0.020  1.080

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
 1X0  OXT  C17  O19  123.14  3.000
 1X0  OXT  C17  C18  112.15  3.000
 1X0  O19  C17  C18  124.70  3.000
 1X0  H14  C18  C24  107.67  3.000
 1X0  H14  C18  N20  108.13  3.000
 1X0  C24  C18  N20  110.82  3.000
 1X0  H14  C18  C17  107.14  3.000
 1X0  N20  C18  C17  113.51  3.000
 1X0  C24  C18  C17  109.33  3.000
 1X0  H1   N20  H15  106.21  3.000
 1X0  H1   N20  C18  110.10  3.000
 1X0  H15  N20  C18  110.43  3.000
 1X0  H17  C24  H16  106.29  3.000
 1X0  H17  C24  C25  109.05  3.000
 1X0  H16  C24  C25  109.78  3.000
 1X0  H17  C24  C18  109.40  3.000
 1X0  H16  C24  C18  109.05  3.000
 1X0  C25  C24  C18  113.06  3.000
 1X0  H19  C25  H18  106.31  3.000
 1X0  H19  C25  C26  109.70  3.000
 1X0  H18  C25  C26  109.47  3.000
 1X0  H19  C25  C24  109.86  3.000
 1X0  H18  C25  C24  109.22  3.000
 1X0  C26  C25  C24  112.12  3.000
 1X0  H21  C26  H20  106.14  3.000
 1X0  H21  C26  C27  109.15  3.000
 1X0  H20  C26  C27  109.49  3.000
 1X0  H21  C26  C25  109.75  3.000
 1X0  H20  C26  C25  109.42  3.000
 1X0  C27  C26  C25  112.69  3.000
 1X0  H23  C27  H22  106.66  3.000
 1X0  H23  C27  C28  109.22  3.000
 1X0  H22  C27  C28  110.05  3.000
 1X0  H23  C27  C26  108.68  3.000
 1X0  H22  C27  C26  109.72  3.000
 1X0  C28  C27  C26  112.35  3.000
 1X0  C1   C28  H24  118.82  3.000
 1X0  C1   C28  C27  125.25  3.000
 1X0  H24  C28  C27  115.92  3.000
 1X0  HXT  OXT  C17  110.13  3.000
 1X0  H3   C1   H2   116.66  3.000
 1X0  H3   C1   C28  121.65  3.000
 1X0  H2   C1   C28  121.68  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
 1X0  CONST_01  HXT  OXT  C17  C18   180.00   0.0  0
 1X0  Var_01    C26  C25  C24  C18  -178.19  30.0  1
 1X0  Var_02    C27  C26  C25  C24   178.53  30.0  1
 1X0  Var_03    C28  C27  C26  C25   177.08  30.0  1
 1X0  Var_04    C1   C28  C27  C26   116.89  30.0  1
 1X0  Var_05    H2   C1   C28  C27  -179.18   0.0  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
 1X0  chir_01  C18  C17  C24  N20  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
 1X0  plan-1  C17  0.020
 1X0  plan-1  C18  0.020
 1X0  plan-1  O19  0.020
 1X0  plan-1  OXT  0.020
 1X0  plan-1  HXT  0.020
 1X0  plan-2  C27  0.020
 1X0  plan-2  C28  0.020
 1X0  plan-2  H24  0.020
 1X0  plan-2  C1   0.020
 1X0  plan-2  H2   0.020
 1X0  plan-2  H3   0.020

