# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:16:53 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(morpholin-4-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCN1CCOCC1
#
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
 8AS  8AS  '3-(morpholin-4-yl)propanoic acid'  ligand  23  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8AS
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
 8AS  O1   O  O      0  -0.610  -3.2876   1.2605  -0.0661
 8AS  N3   N  NT     0  -0.425   0.7712   0.2000   0.2444
 8AS  C13  C  C      0   0.416  -3.0873   0.0404   0.0973
 8AS  C14  C  CH2    0  -0.608  -1.6331  -0.4273   0.2994
 8AS  C15  C  CH2    0  -0.245  -0.5805   0.5782  -0.1331
 8AS  C16  C  CH2    0  -0.297   1.7013   1.2908   0.0239
 8AS  C17  C  CH2    0  -0.189   3.0948   0.8958   0.4722
 8AS  C18  C  CH2    0  -0.185   2.6501  -1.3329   0.0033
 8AS  C19  C  CH2    0  -0.305   1.2435  -0.9856  -0.4461
 8AS  O    O  O2     0  -0.486   3.5456  -0.2616  -0.1967
 8AS  H16  H  HCH2   0   0.226  -1.4915  -0.6478   1.3645
 8AS  H17  H  HCH2   0   0.220  -1.5068  -1.3823  -0.2168
 8AS  H18  H  HCH2   0   0.219  -0.8000   1.5362   0.3419
 8AS  H19  H  HCH2   0   0.177  -0.6550   0.7513  -1.2214
 8AS  H20  H  HCH2   0   0.190   1.7311   1.5980  -1.0368
 8AS  H21  H  HCH2   0   0.237   1.3786   2.1631   0.5987
 8AS  H22  H  HCH2   0   0.234   3.8025   1.6969   0.2530
 8AS  H23  H  HCH2   0   0.197   3.0949   0.7338   1.5599
 8AS  H24  H  HCH2   0   0.197   2.6296  -1.6225   1.0639
 8AS  H25  H  HCH2   0   0.234   3.0254  -2.1834  -0.5681
 8AS  H26  H  HCH2   0   0.242   0.5947  -1.8341  -0.2206
 8AS  H27  H  HCH2   0   0.189   1.2275  -0.8501  -1.5429
 8AS  OXT  O  OC    -1  -0.627  -3.9595  -0.8519   0.1373

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
 8AS  C18  C19  single  1.517  0.020  1.517
 8AS  C18  O    single  1.410  0.020  1.410
 8AS  C19  N3   single  1.451  0.020  1.451
 8AS  N3   C15  single  1.453  0.020  1.453
 8AS  N3   C16  single  1.450  0.020  1.450
 8AS  C15  C14  single  1.519  0.020  1.519
 8AS  O    C17  single  1.411  0.020  1.411
 8AS  O1   C13  deloc   1.247  0.020  1.247
 8AS  C13  C14  single  1.541  0.020  1.541
 8AS  C17  C16  single  1.516  0.020  1.516
 8AS  C14  H16  single  0.970  0.020  1.090
 8AS  C14  H17  single  0.970  0.020  1.090
 8AS  C15  H18  single  0.970  0.020  1.090
 8AS  C15  H19  single  0.970  0.020  1.090
 8AS  C16  H20  single  0.970  0.020  1.090
 8AS  C16  H21  single  0.970  0.020  1.090
 8AS  C17  H22  single  0.970  0.020  1.090
 8AS  C17  H23  single  0.970  0.020  1.090
 8AS  C18  H24  single  0.970  0.020  1.090
 8AS  C18  H25  single  0.970  0.020  1.090
 8AS  C19  H26  single  0.970  0.020  1.090
 8AS  C19  H27  single  0.970  0.020  1.090
 8AS  C13  OXT  deloc   1.248  0.020  1.248

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
 8AS  C19  N3   C16  109.48  3.000
 8AS  C16  N3   C15  111.17  3.000
 8AS  C19  N3   C15  113.06  3.000
 8AS  OXT  C13  C14  115.99  3.000
 8AS  OXT  C13  O1   126.24  3.000
 8AS  C14  C13  O1   117.75  3.000
 8AS  H17  C14  H16  105.54  3.000
 8AS  H17  C14  C15  111.34  3.000
 8AS  H16  C14  C15  108.67  3.000
 8AS  H17  C14  C13  108.20  3.000
 8AS  H16  C14  C13  108.07  3.000
 8AS  C15  C14  C13  114.58  3.000
 8AS  H19  C15  H18  106.13  3.000
 8AS  H19  C15  C14  109.73  3.000
 8AS  H18  C15  C14  108.52  3.000
 8AS  H19  C15  N3   111.07  3.000
 8AS  H18  C15  N3   107.60  3.000
 8AS  C14  C15  N3   113.48  3.000
 8AS  H21  C16  H20  106.91  3.000
 8AS  H21  C16  C17  108.88  3.000
 8AS  H20  C16  C17  109.37  3.000
 8AS  H21  C16  N3   109.32  3.000
 8AS  H20  C16  N3   111.86  3.000
 8AS  C17  C16  N3   110.40  3.000
 8AS  H23  C17  H22  107.86  3.000
 8AS  H23  C17  O    110.37  3.000
 8AS  H22  C17  O    107.45  3.000
 8AS  H23  C17  C16  109.32  3.000
 8AS  H22  C17  C16  110.21  3.000
 8AS  O    C17  C16  111.54  3.000
 8AS  H25  C18  H24  107.83  3.000
 8AS  H25  C18  O    107.42  3.000
 8AS  H24  C18  O    110.40  3.000
 8AS  H25  C18  C19  110.01  3.000
 8AS  H24  C18  C19  109.20  3.000
 8AS  O    C18  C19  111.89  3.000
 8AS  H27  C19  H26  106.96  3.000
 8AS  H27  C19  C18  109.60  3.000
 8AS  H26  C19  C18  108.18  3.000
 8AS  H27  C19  N3   111.55  3.000
 8AS  H26  C19  N3   110.08  3.000
 8AS  C18  C19  N3   110.36  3.000
 8AS  C18  O    C17  110.67  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
 8AS  Var_01  O    C18  C19  N3   -56.82  30.0  1
 8AS  Var_02  O    C17  C16  N3    57.53  30.0  1
 8AS  Var_03  C18  C19  N3   C16   56.07  30.0  1
 8AS  Var_04  C19  C18  O    C17   56.81  30.0  1
 8AS  Var_05  C19  N3   C16  C17  -56.52  30.0  1
 8AS  Var_06  C13  C14  C15  N3   171.52  30.0  3
 8AS  Var_07  C15  C14  C13  O1   -17.54  30.0  3

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
 8AS  plan-1  O1   0.020
 8AS  plan-1  C13  0.020
 8AS  plan-1  C14  0.020
 8AS  plan-1  OXT  0.020

