# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:49:49 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  24  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  -0.446  -3.3575   1.0185  -0.5907
 8AS  N3   N  NT    0  -0.429   0.7396   0.1678   0.1941
 8AS  C13  C  C     0   0.555  -3.0520   0.0259   0.0223
 8AS  C14  C  CH2   0  -0.601  -1.6466  -0.4057   0.3297
 8AS  C15  C  CH2   0  -0.253  -0.5989   0.5615  -0.1996
 8AS  C16  C  CH2   0  -0.303   1.6842   1.2610   0.0535
 8AS  C17  C  CH2   0  -0.188   3.0536   0.8289   0.5400
 8AS  C18  C  CH2   0  -0.185   2.6103  -1.3730  -0.0455
 8AS  C19  C  CH2   0  -0.311   1.2259  -0.9912  -0.5343
 8AS  O    O  O2    0  -0.485   3.5204  -0.3020  -0.1616
 8AS  H16  H  HCH2  0   0.281  -1.5415  -0.5086   1.4135
 8AS  H17  H  HCH2  0   0.283  -1.5110  -1.4118  -0.0772
 8AS  H18  H  HCH2  0   0.241  -0.7921   1.5521   0.2176
 8AS  H19  H  HCH2  0   0.205  -0.6907   0.6581  -1.2931
 8AS  H20  H  HCH2  0   0.197   1.7575   1.6121  -0.9906
 8AS  H21  H  HCH2  0   0.243   1.3480   2.1097   0.6544
 8AS  H22  H  HCH2  0   0.236   3.7773   1.6310   0.3868
 8AS  H23  H  HCH2  0   0.199   3.0042   0.6188   1.6179
 8AS  H24  H  HCH2  0   0.200   2.5452  -1.7112   0.9984
 8AS  H25  H  HCH2  0   0.236   3.0005  -2.1994  -0.6418
 8AS  H26  H  HCH2  0   0.244   0.5618  -1.8437  -0.3765
 8AS  H27  H  HCH2  0   0.198   1.2552  -0.8012  -1.6215
 8AS  OXT  O  OH1   0  -0.596  -3.9470  -0.8265   0.5124
 8AS  HXT  H  HOH1  0   0.479  -4.8426  -0.5238   0.3001

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  1.453  0.020  1.453
 8AS  N3   C15  single  1.450  0.020  1.450
 8AS  N3   C16  single  1.452  0.020  1.452
 8AS  C15  C14  single  1.521  0.020  1.521
 8AS  O    C17  single  1.410  0.020  1.410
 8AS  O1   C13  double  1.206  0.020  1.206
 8AS  C13  C14  single  1.502  0.020  1.502
 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  single  1.329  0.020  1.329
 8AS  OXT  HXT  single  0.850  0.020  0.980

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  109.54  3.000
 8AS  C16  N3   C15  111.71  3.000
 8AS  C19  N3   C15  112.93  3.000
 8AS  OXT  C13  C14  111.73  3.000
 8AS  OXT  C13  O1   123.00  3.000
 8AS  C14  C13  O1   125.27  3.000
 8AS  H17  C14  H16  105.68  3.000
 8AS  H17  C14  C15  111.73  3.000
 8AS  H16  C14  C15  109.78  3.000
 8AS  H17  C14  C13  107.71  3.000
 8AS  H16  C14  C13  108.64  3.000
 8AS  C15  C14  C13  112.99  3.000
 8AS  H19  C15  H18  106.55  3.000
 8AS  H19  C15  C14  110.11  3.000
 8AS  H18  C15  C14  108.79  3.000
 8AS  H19  C15  N3   111.74  3.000
 8AS  H18  C15  N3   107.81  3.000
 8AS  C14  C15  N3   111.64  3.000
 8AS  H21  C16  H20  107.06  3.000
 8AS  H21  C16  C17  108.83  3.000
 8AS  H20  C16  C17  109.52  3.000
 8AS  H21  C16  N3   109.36  3.000
 8AS  H20  C16  N3   111.98  3.000
 8AS  C17  C16  N3   110.00  3.000
 8AS  H23  C17  H22  107.94  3.000
 8AS  H23  C17  O    110.45  3.000
 8AS  H22  C17  O    107.47  3.000
 8AS  H23  C17  C16  109.18  3.000
 8AS  H22  C17  C16  110.15  3.000
 8AS  O    C17  C16  111.58  3.000
 8AS  H25  C18  H24  107.88  3.000
 8AS  H25  C18  O    107.42  3.000
 8AS  H24  C18  O    110.49  3.000
 8AS  H25  C18  C19  109.93  3.000
 8AS  H24  C18  C19  109.23  3.000
 8AS  O    C18  C19  111.79  3.000
 8AS  H27  C19  H26  107.02  3.000
 8AS  H27  C19  C18  109.66  3.000
 8AS  H26  C19  C18  108.17  3.000
 8AS  H27  C19  N3   111.43  3.000
 8AS  H26  C19  N3   110.29  3.000
 8AS  C18  C19  N3   110.16  3.000
 8AS  C18  O    C17  110.76  3.000
 8AS  HXT  OXT  C13  109.95  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  CONST_01  HXT  OXT  C13  O1     0.00   0.0  0
 8AS  Var_01    O    C18  C19  N3   -56.85  30.0  1
 8AS  Var_02    O    C17  C16  N3    57.76  30.0  1
 8AS  Var_03    C18  C19  N3   C16   56.49  30.0  1
 8AS  Var_04    C19  C18  O    C17   56.82  30.0  1
 8AS  Var_05    C19  N3   C16  C17  -56.93  30.0  1
 8AS  Var_06    C13  C14  C15  N3   175.92  30.0  3
 8AS  Var_07    C15  C14  C13  O1     0.87  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
 8AS  plan-1  HXT  0.020

