# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:50:38 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  25  11  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   0.383   3.0690   0.4646   0.0481
 1X0  C18  C  CH1    0  -0.212   1.8567  -0.3554  -0.4592
 1X0  O19  O  O      0  -0.609   3.9030  -0.1178   0.7698
 1X0  N20  N  NH2    0  -0.786   1.9603  -1.7967  -0.2847
 1X0  C24  C  CH2    0  -0.417   0.5789   0.1646   0.2049
 1X0  C25  C  CH2    0  -0.404  -0.7021  -0.4354  -0.3579
 1X0  C26  C  CH2    0  -0.416  -1.9551   0.1188   0.3076
 1X0  C27  C  CH2    0  -0.482  -3.2448  -0.4497  -0.2868
 1X0  C28  C  C1     0  -0.152  -4.4640   0.0336   0.4311
 1X0  H14  H  HCH1   0   0.205   1.7613  -0.1624  -1.5351
 1X0  H15  H  HNH2   0   0.333   2.7546  -2.1313  -0.8173
 1X0  H16  H  HCH2   0   0.202   0.6295  -0.0297   1.2841
 1X0  H17  H  HCH2   0   0.214   0.5476   1.2512   0.0941
 1X0  H18  H  HCH2   0   0.201  -0.7469  -0.2400  -1.4357
 1X0  H19  H  HCH2   0   0.213  -0.6777  -1.5225  -0.2484
 1X0  H20  H  HCH2   0   0.212  -1.9225  -0.0945   1.3816
 1X0  H21  H  HCH2   0   0.213  -1.9710   1.2097   0.2163
 1X0  H22  H  HCH2   0   0.226  -3.3071  -0.1896  -1.3474
 1X0  H23  H  HCH2   0   0.227  -3.2034  -1.5432  -0.2331
 1X0  H24  H  H      0   0.235  -4.5631  -0.2827   1.4667
 1X0  OXT  O  OC    -1  -0.626   3.0993   1.6649  -0.2986
 1X0  H1   H  HNH2   0   0.321   2.2179  -1.9730   0.6802
 1X0  C1   C  C2     0  -0.541  -5.3975   0.8224  -0.0896
 1X0  H2   H  H      0   0.232  -6.2502   1.1532   0.4890
 1X0  H3   H  H      0   0.228  -5.3419   1.1688  -1.1157

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  1.530  0.020  1.530
 1X0  C26  C25  single  1.523  0.020  1.523
 1X0  O19  C17  deloc   1.247  0.020  1.247
 1X0  C25  C24  single  1.522  0.020  1.522
 1X0  C17  C18  single  1.549  0.020  1.549
 1X0  C24  C18  single  1.531  0.020  1.531
 1X0  C18  N20  single  1.455  0.020  1.455
 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  deloc   1.250  0.020  1.250
 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  126.35  3.000
 1X0  OXT  C17  C18  115.89  3.000
 1X0  O19  C17  C18  117.75  3.000
 1X0  H14  C18  C24  107.04  3.000
 1X0  H14  C18  N20  107.33  3.000
 1X0  C24  C18  N20  110.11  3.000
 1X0  H14  C18  C17  107.22  3.000
 1X0  N20  C18  C17  115.42  3.000
 1X0  C24  C18  C17  109.35  3.000
 1X0  H1   N20  H15  104.10  3.000
 1X0  H1   N20  C18  107.72  3.000
 1X0  H15  N20  C18  108.66  3.000
 1X0  H17  C24  H16  106.08  3.000
 1X0  H17  C24  C25  109.29  3.000
 1X0  H16  C24  C25  109.42  3.000
 1X0  H17  C24  C18  108.53  3.000
 1X0  H16  C24  C18  109.14  3.000
 1X0  C25  C24  C18  114.08  3.000
 1X0  H19  C25  H18  106.06  3.000
 1X0  H19  C25  C26  109.67  3.000
 1X0  H18  C25  C26  109.34  3.000
 1X0  H19  C25  C24  109.65  3.000
 1X0  H18  C25  C24  109.12  3.000
 1X0  C26  C25  C24  112.79  3.000
 1X0  H21  C26  H20  106.03  3.000
 1X0  H21  C26  C27  109.00  3.000
 1X0  H20  C26  C27  109.49  3.000
 1X0  H21  C26  C25  109.76  3.000
 1X0  H20  C26  C25  109.46  3.000
 1X0  C27  C26  C25  112.87  3.000
 1X0  H23  C27  H22  106.67  3.000
 1X0  H23  C27  C28  109.27  3.000
 1X0  H22  C27  C28  110.02  3.000
 1X0  H23  C27  C26  108.66  3.000
 1X0  H22  C27  C26  109.66  3.000
 1X0  C28  C27  C26  112.39  3.000
 1X0  C1   C28  H24  118.82  3.000
 1X0  C1   C28  C27  125.22  3.000
 1X0  H24  C28  C27  115.95  3.000
 1X0  H3   C1   H2   116.66  3.000
 1X0  H3   C1   C28  121.64  3.000
 1X0  H2   C1   C28  121.71  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  Var_01  C26  C25  C24  C18  -179.06  30.0  1
 1X0  Var_02  C27  C26  C25  C24   178.17  30.0  1
 1X0  Var_03  C28  C27  C26  C25   176.33  30.0  1
 1X0  Var_04  C1   C28  C27  C26   113.77  30.0  1
 1X0  Var_05  H2   C1   C28  C27  -178.86   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-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

