# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:58:36 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: morpholin-4-ylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1CCOCC1
#
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
 00E  00E  'morpholin-4-ylacetic acid'  peptide  20  10  .  2022-03-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00E
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
 00E  C     C  C      0   0.386   2.3310   0.0134   0.0934
 00E  O     O  O      0  -0.602   2.1606   0.9672   0.8748
 00E  CA    C  CH2    0  -0.409   1.1143  -0.8404  -0.3122
 00E  NB    N  NT     0  -0.406  -0.1764  -0.3429   0.1044
 00E  OZ    O  O2     0  -0.485  -2.9113   0.3668  -0.2001
 00E  CD1   C  CH2    0  -0.285  -1.2113  -1.3488  -0.0148
 00E  CD2   C  CH2    0  -0.294  -0.5711   0.8467  -0.6218
 00E  CE1   C  CH2    0  -0.173  -2.5315  -0.8013   0.4923
 00E  CE2   C  CH2    0  -0.178  -1.9056   1.3531  -0.1119
 00E  OXT   O  OC    -1  -0.609   3.4072  -0.3700  -0.4035
 00E  HAA   H  HCH2   0   0.190   1.1571  -1.0129  -1.4022
 00E  HAB   H  HCH2   0   0.222   1.2579  -1.8279   0.1425
 00E  HD1   H  HCH2   0   0.182  -1.3361  -1.7009  -1.0552
 00E  HD1A  H  HCH2   0   0.222  -0.9407  -2.2232   0.5840
 00E  HD2   H  HCH2   0   0.245   0.1792   1.6243  -0.4824
 00E  HD2A  H  HCH2   0   0.176  -0.6483   0.6521  -1.7079
 00E  HE1   H  HCH2   0   0.190  -2.4471  -0.5989   1.5697
 00E  HE1A  H  HCH2   0   0.220  -3.3259  -1.5363   0.3515
 00E  HE2   H  HCH2   0   0.218  -2.2367   2.2070  -0.7056
 00E  HE2A  H  HCH2   0   0.191  -1.7923   1.6917   0.9280

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
 00E  C    CA    single  1.525  0.021  1.525
 00E  C    O     deloc   1.231  0.020  1.231
 00E  CA   NB    single  1.445  0.020  1.445
 00E  NB   CD1   single  1.448  0.020  1.448
 00E  OZ   CE1   single  1.410  0.020  1.410
 00E  CD1  CE1   single  1.517  0.020  1.517
 00E  CD2  NB    single  1.449  0.020  1.449
 00E  CD2  CE2   single  1.516  0.020  1.516
 00E  CE2  OZ    single  1.411  0.020  1.411
 00E  C    OXT   deloc   1.246  0.020  1.246
 00E  CA   HAA   single  0.970  0.020  1.090
 00E  CA   HAB   single  0.970  0.020  1.090
 00E  CD1  HD1   single  0.970  0.020  1.090
 00E  CD1  HD1A  single  0.970  0.020  1.090
 00E  CD2  HD2   single  0.970  0.020  1.090
 00E  CD2  HD2A  single  0.970  0.020  1.090
 00E  CE1  HE1   single  0.970  0.020  1.090
 00E  CE1  HE1A  single  0.970  0.020  1.090
 00E  CE2  HE2   single  0.970  0.020  1.090
 00E  CE2  HE2A  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
 00E  OXT   C    CA   120.80  1.700
 00E  OXT   C    O    127.19  3.000
 00E  CA    C    O    120.80  1.700
 00E  HAB   CA   HAA  105.28  3.000
 00E  HAB   CA   NB   107.91  3.000
 00E  HAA   CA   NB   111.91  3.000
 00E  HAB   CA   C    106.64  3.000
 00E  HAA   CA   C    108.41  3.000
 00E  NB    CA   C    116.02  3.000
 00E  CD2   NB   CD1  109.54  3.000
 00E  CD2   NB   CA   112.44  3.000
 00E  CD1   NB   CA   112.05  3.000
 00E  CE2   OZ   CE1  110.87  3.000
 00E  HD1A  CD1  HD1  106.77  3.000
 00E  HD1A  CD1  CE1  108.72  3.000
 00E  HD1   CD1  CE1  109.36  3.000
 00E  HD1A  CD1  NB   109.48  3.000
 00E  HD1   CD1  NB   112.30  3.000
 00E  CE1   CD1  NB   110.11  3.000
 00E  HD2A  CD2  HD2  107.41  3.000
 00E  HD2A  CD2  CE2  109.13  3.000
 00E  HD2   CD2  CE2  108.96  3.000
 00E  HD2A  CD2  NB   111.52  3.000
 00E  HD2   CD2  NB   109.53  3.000
 00E  CE2   CD2  NB   110.22  3.000
 00E  HE1A  CE1  HE1  107.84  3.000
 00E  HE1A  CE1  CD1  110.33  3.000
 00E  HE1   CE1  CD1  109.10  3.000
 00E  HE1A  CE1  OZ   107.37  3.000
 00E  HE1   CE1  OZ   110.45  3.000
 00E  CD1   CE1  OZ   111.67  3.000
 00E  HE2A  CE2  HE2  107.75  3.000
 00E  HE2A  CE2  CD2  109.29  3.000
 00E  HE2   CE2  CD2  110.21  3.000
 00E  HE2A  CE2  OZ   110.35  3.000
 00E  HE2   CE2  OZ   107.25  3.000
 00E  CD2   CE2  OZ   111.90  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
 00E  Var_01  OZ   CE1  CD1  NB     57.45  30.0  1
 00E  Var_02  OZ   CE2  CD2  NB    -56.76  30.0  1
 00E  Var_03  CE2  CD2  NB   CD1    56.74  30.0  1
 00E  Var_04  CE1  CD1  NB   CD2   -57.07  30.0  1
 00E  Var_05  CD1  NB   CA   C    -165.47  30.0  3
 00E  Var_06  NB   CA   C    O       8.57  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
 00E  plan-1  C    0.020
 00E  plan-1  O    0.020
 00E  plan-1  CA   0.020
 00E  plan-1  OXT  0.020

