# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:40:42 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  17  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  -0.490  -2.4700   0.0680  -0.0189
 MOR  C2   C  CH2    0  -0.186  -1.7825  -1.1064   0.3557
 MOR  C3   C  CH2    0  -0.288  -0.4208  -1.2022  -0.3066
 MOR  N4   N  NT     0  -0.500   0.3535  -0.0156  -0.0257
 MOR  C5   C  CH2    0  -0.288  -0.3484   1.2037  -0.3529
 MOR  C6   C  CH2    0  -0.185  -1.7143   1.2138   0.3089
 MOR  C    C  C      0   0.525   1.7624  -0.0607  -0.1549
 MOR  O    O  O      0  -0.644   2.2879  -1.1931  -0.1637
 MOR  H21  H  HCH2   0   0.192  -1.6583  -1.1417   1.4483
 MOR  H22  H  HCH2   0   0.228  -2.4046  -1.9538   0.0615
 MOR  H31  H  HCH2   0   0.237   0.0956  -2.0793   0.0781
 MOR  H32  H  HCH2   0   0.192  -0.5569  -1.3541  -1.3896
 MOR  H51  H  HCH2   0   0.237   0.2183   2.0624   0.0014
 MOR  H52  H  HCH2   0   0.192  -0.4739   1.3242  -1.4412
 MOR  H61  H  HCH2   0   0.228  -2.2845   2.0841  -0.0219
 MOR  H62  H  HCH2   0   0.192  -1.5885   1.2871   1.3993
 MOR  O3   O  OC    -1  -0.643   2.3540   1.0365  -0.2212

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  1.411  0.020  1.411
 MOR  O1  C6   single  1.411  0.020  1.411
 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  1.444  0.020  1.444
 MOR  C3  H31  single  0.970  0.020  1.090
 MOR  C3  H32  single  0.970  0.020  1.090
 MOR  N4  C5   single  1.444  0.020  1.444
 MOR  N4  C    single  1.416  0.020  1.416
 MOR  C5  C6   single  1.518  0.020  1.518
 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    deloc   1.248  0.020  1.248
 MOR  C   O3   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
 MOR  C6   O1  C2   110.68  3.000
 MOR  H22  C2  H21  107.88  3.000
 MOR  H22  C2  C3   110.16  3.000
 MOR  H21  C2  C3   109.28  3.000
 MOR  H22  C2  O1   107.27  3.000
 MOR  H21  C2  O1   110.20  3.000
 MOR  C3   C2  O1   111.95  3.000
 MOR  H32  C3  H31  107.16  3.000
 MOR  H32  C3  N4   111.75  3.000
 MOR  H31  C3  N4   109.82  3.000
 MOR  H32  C3  C2   109.08  3.000
 MOR  H31  C3  C2   108.82  3.000
 MOR  N4   C3  C2   110.14  3.000
 MOR  C    N4  C5   119.33  3.000
 MOR  C    N4  C3   119.32  3.000
 MOR  C5   N4  C3   112.89  3.000
 MOR  H52  C5  H51  107.13  3.000
 MOR  H52  C5  C6   109.11  3.000
 MOR  H51  C5  C6   108.75  3.000
 MOR  H52  C5  N4   111.79  3.000
 MOR  H51  C5  N4   109.84  3.000
 MOR  C6   C5  N4   110.13  3.000
 MOR  H62  C6  H61  107.88  3.000
 MOR  H62  C6  C5   109.25  3.000
 MOR  H61  C6  C5   110.07  3.000
 MOR  H62  C6  O1   110.22  3.000
 MOR  H61  C6  O1   107.29  3.000
 MOR  C5   C6  O1   112.04  3.000
 MOR  O3   C   O    126.69  3.000
 MOR  O3   C   N4   116.65  3.000
 MOR  O    C   N4   116.65  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  Var_01  N4  C3  C2  O1   54.99  30.0  1
 MOR  Var_02  N4  C5  C6  O1  -54.80  30.0  1
 MOR  Var_03  C5  C6  O1  C2   57.92  30.0  1
 MOR  Var_04  C6  C5  N4  C3   52.55  30.0  1
 MOR  Var_05  O   C   N4  C3  -18.16  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

