# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:07:25 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  21  10  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.528   2.2739  -0.0049   0.2281
 00E  O     O  O     0  -0.435   2.1815   0.8369   1.0832
 00E  CA    C  CH2   0  -0.399   1.1323  -0.8260  -0.3256
 00E  NB    N  NT    0  -0.421  -0.1520  -0.3299   0.0833
 00E  OZ    O  O2    0  -0.485  -2.8852   0.3641  -0.2104
 00E  CD1   C  CH2   0  -0.306  -1.1850  -1.3472  -0.0052
 00E  CD2   C  CH2   0  -0.310  -0.5552   0.8521  -0.6593
 00E  CE1   C  CH2   0  -0.188  -2.4982  -0.7879   0.5061
 00E  CE2   C  CH2   0  -0.188  -1.8873   1.3585  -0.1415
 00E  OXT   O  OH1   0  -0.596   3.4250  -0.3557  -0.3355
 00E  HAA   H  HCH2  0   0.246   1.2451  -0.9059  -1.4187
 00E  HAB   H  HCH2  0   0.294   1.2681  -1.8423   0.0606
 00E  HD1   H  HCH2  0   0.202  -1.3179  -1.7156  -1.0366
 00E  HD1A  H  HCH2  0   0.246  -0.9022  -2.2051   0.6098
 00E  HD2   H  HCH2  0   0.247   0.1871   1.6432  -0.5391
 00E  HD2A  H  HCH2  0   0.202  -0.6345   0.6410  -1.7395
 00E  HE1   H  HCH2  0   0.201  -2.4012  -0.5598   1.5769
 00E  HE1A  H  HCH2  0   0.238  -3.2914  -1.5277   0.3898
 00E  HE2   H  HCH2  0   0.238  -2.2248   2.2030  -0.7443
 00E  HE2A  H  HCH2  0   0.202  -1.7654   1.7099   0.8930
 00E  HXT   H  HOH1  0   0.482   4.1534   0.1508   0.0537

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     double  1.231  0.020  1.231
 00E  CA   NB    single  1.436  0.020  1.436
 00E  NB   CD1   single  1.453  0.020  1.453
 00E  OZ   CE1   single  1.411  0.020  1.411
 00E  CD1  CE1   single  1.516  0.020  1.516
 00E  CD2  NB    single  1.453  0.020  1.453
 00E  CD2  CE2   single  1.516  0.020  1.516
 00E  CE2  OZ    single  1.410  0.020  1.410
 00E  C    OXT   single  1.329  0.020  1.329
 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
 00E  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
 00E  OXT   C    CA   120.80  1.700
 00E  OXT   C    O    123.54  3.000
 00E  CA    C    O    120.80  1.700
 00E  HAB   CA   HAA  105.65  3.000
 00E  HAB   CA   NB   109.32  3.000
 00E  HAA   CA   NB   113.51  3.000
 00E  HAB   CA   C    106.34  3.000
 00E  HAA   CA   C    109.00  3.000
 00E  NB    CA   C    112.55  3.000
 00E  CD2   NB   CD1  109.95  3.000
 00E  CD2   NB   CA   112.56  3.000
 00E  CD1   NB   CA   112.13  3.000
 00E  CE2   OZ   CE1  110.91  3.000
 00E  HD1A  CD1  HD1  107.16  3.000
 00E  HD1A  CD1  CE1  108.91  3.000
 00E  HD1   CD1  CE1  109.52  3.000
 00E  HD1A  CD1  NB   109.36  3.000
 00E  HD1   CD1  NB   112.11  3.000
 00E  CE1   CD1  NB   109.70  3.000
 00E  HD2A  CD2  HD2  107.18  3.000
 00E  HD2A  CD2  CE2  109.57  3.000
 00E  HD2   CD2  CE2  108.53  3.000
 00E  HD2A  CD2  NB   111.38  3.000
 00E  HD2   CD2  NB   110.16  3.000
 00E  CE2   CD2  NB   109.94  3.000
 00E  HE1A  CE1  HE1  107.98  3.000
 00E  HE1A  CE1  CD1  110.10  3.000
 00E  HE1   CE1  CD1  109.19  3.000
 00E  HE1A  CE1  OZ   107.47  3.000
 00E  HE1   CE1  OZ   110.46  3.000
 00E  CD1   CE1  OZ   111.57  3.000
 00E  HE2A  CE2  HE2  107.87  3.000
 00E  HE2A  CE2  CD2  109.31  3.000
 00E  HE2   CE2  CD2  109.98  3.000
 00E  HE2A  CE2  OZ   110.47  3.000
 00E  HE2   CE2  OZ   107.45  3.000
 00E  CD2   CE2  OZ   111.68  3.000
 00E  HXT   OXT  C    110.05  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  CONST_01  HXT  OXT  C    O       0.00   0.0  0
 00E  Var_01    OZ   CE1  CD1  NB     57.55  30.0  1
 00E  Var_02    OZ   CE2  CD2  NB    -56.81  30.0  1
 00E  Var_03    CE2  CD2  NB   CD1    56.59  30.0  1
 00E  Var_04    CE1  CD1  NB   CD2   -56.91  30.0  1
 00E  Var_05    CD1  NB   CA   C    -158.43  30.0  3
 00E  Var_06    NB   CA   C    O      11.44  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
 00E  plan-1  HXT  0.020

