# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 08:07:18 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: morpholine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)N1CCOCC1
#
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
 MOR  MOR  'morpholine-4-carboxylic acid'  ligand  18  9  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MOR
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
 MOR  O1   O  O2    0  -0.483  -2.4676   0.0809   0.0431
 MOR  C2   C  CH2   0  -0.186  -1.7700  -1.1001   0.3679
 MOR  C3   C  CH2   0  -0.309  -0.4545  -1.1995  -0.3818
 MOR  N4   N  NT    0  -0.484   0.3368  -0.0048  -0.1467
 MOR  C5   C  CH2   0  -0.311  -0.3788   1.2369  -0.3922
 MOR  C6   C  CH2   0  -0.185  -1.7003   1.2200   0.3567
 MOR  C    C  C     0   0.689   1.6744  -0.1002  -0.0073
 MOR  O    O  O     0  -0.526   2.2912  -1.1470   0.0676
 MOR  H21  H  HCH2  0   0.209  -1.5786  -1.1491   1.4492
 MOR  H22  H  HCH2  0   0.245  -2.4083  -1.9430   0.1006
 MOR  H31  H  HCH2  0   0.267   0.0874  -2.0784  -0.0415
 MOR  H32  H  HCH2  0   0.241  -0.6427  -1.3162  -1.4553
 MOR  H51  H  HCH2  0   0.273   0.2001   2.0924  -0.0559
 MOR  H52  H  HCH2  0   0.241  -0.5593   1.3559  -1.4667
 MOR  H61  H  HCH2  0   0.245  -2.2854   2.0981   0.0806
 MOR  H62  H  HCH2  0   0.209  -1.5056   1.2678   1.4375
 MOR  O3   O  OH1   0  -0.620   2.2738   1.0925   0.0574
 MOR  H9   H  HOH1  0   0.485   3.2230   0.9532   0.1702

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
 MOR  O1  C2   single  1.410  0.020  1.410
 MOR  O1  C6   single  1.409  0.020  1.409
 MOR  C2  C3   single  1.517  0.020  1.517
 MOR  C2  H21  single  0.970  0.020  1.090
 MOR  C2  H22  single  0.970  0.020  1.090
 MOR  C3  N4   single  1.452  0.020  1.452
 MOR  C3  H31  single  0.970  0.020  1.090
 MOR  C3  H32  single  0.970  0.020  1.090
 MOR  N4  C5   single  1.454  0.020  1.454
 MOR  N4  C    single  1.348  0.020  1.348
 MOR  C5  C6   single  1.519  0.020  1.519
 MOR  C5  H51  single  0.970  0.020  1.090
 MOR  C5  H52  single  0.970  0.020  1.090
 MOR  C6  H61  single  0.970  0.020  1.090
 MOR  C6  H62  single  0.970  0.020  1.090
 MOR  C   O    double  1.217  0.020  1.217
 MOR  C   O3   single  1.336  0.020  1.336
 MOR  O3  H9   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
 MOR  C6   O1  C2   110.89  3.000
 MOR  H22  C2  H21  107.97  3.000
 MOR  H22  C2  C3   109.62  3.000
 MOR  H21  C2  C3   109.40  3.000
 MOR  H22  C2  O1   107.54  3.000
 MOR  H21  C2  O1   110.49  3.000
 MOR  C3   C2  O1   111.72  3.000
 MOR  H32  C3  H31  107.82  3.000
 MOR  H32  C3  N4   109.86  3.000
 MOR  H31  C3  N4   110.05  3.000
 MOR  H32  C3  C2   110.00  3.000
 MOR  H31  C3  C2   109.30  3.000
 MOR  N4   C3  C2   109.79  3.000
 MOR  C    N4  C5   124.48  3.000
 MOR  C    N4  C3   119.94  3.000
 MOR  C5   N4  C3   114.02  3.000
 MOR  H52  C5  H51  107.80  3.000
 MOR  H52  C5  C6   109.96  3.000
 MOR  H51  C5  C6   108.65  3.000
 MOR  H52  C5  N4   109.83  3.000
 MOR  H51  C5  N4   110.98  3.000
 MOR  C6   C5  N4   109.60  3.000
 MOR  H62  C6  H61  107.99  3.000
 MOR  H62  C6  C5   109.28  3.000
 MOR  H61  C6  C5   109.45  3.000
 MOR  H62  C6  O1   110.52  3.000
 MOR  H61  C6  O1   107.60  3.000
 MOR  C5   C6  O1   111.91  3.000
 MOR  O3   C   O    122.49  3.000
 MOR  O3   C   N4   112.76  3.000
 MOR  O    C   N4   124.75  3.000
 MOR  H9   O3  C    108.52  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
 MOR  CONST_01  H9  O3  C   N4  180.00   0.0  0
 MOR  Var_01    N4  C3  C2  O1   54.50  30.0  1
 MOR  Var_02    N4  C5  C6  O1  -54.30  30.0  1
 MOR  Var_03    C5  C6  O1  C2   59.44  30.0  1
 MOR  Var_04    C6  C5  N4  C3   51.14  30.0  1
 MOR  Var_05    O   C   N4  C3   -7.54  30.0  2

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
 MOR  plan-1  N4  0.020
 MOR  plan-1  C   0.020
 MOR  plan-1  O   0.020
 MOR  plan-1  O3  0.020
 MOR  plan-1  H9  0.020

