# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:42:39 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: ethyl morpholine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=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
 UVM  UVM  'ethyl morpholine-4-carboxylate'  ligand  24  11  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UVM
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
 UVM  C4   C  CH2   0  -0.186  -17.2272  13.4942  25.2634
 UVM  C5   C  CH2   0  -0.184  -18.3176  13.5796  27.3133
 UVM  C6   C  CH2   0  -0.316  -19.6686  13.7889  26.6511
 UVM  N    N  NT    0  -0.506  -19.6403  13.2363  25.3070
 UVM  C    C  CH3   0  -0.690  -23.7868  11.4869  26.2070
 UVM  O    O  O2    0  -0.482  -21.6572  12.3253  25.5769
 UVM  C1   C  CH2   0  -0.167  -22.7832  11.5909  25.0840
 UVM  C2   C  C     0   0.768  -20.6580  12.5636  24.7271
 UVM  C3   C  CH2   0  -0.312  -18.5244  13.7031  24.5043
 UVM  O1   O  O     0  -0.531  -20.6689  12.2000  23.5657
 UVM  O2   O  O2    0  -0.484  -17.2648  14.1024  26.5354
 UVM  H1   H  HCH2  0   0.208  -17.0306  12.4170  25.3572
 UVM  H2   H  HCH2  0   0.244  -16.4006  13.9417  24.7101
 UVM  H3   H  HCH2  0   0.208  -18.1657  12.5061  27.4937
 UVM  H4   H  HCH2  0   0.244  -18.3002  14.0908  28.2767
 UVM  H5   H  HCH2  0   0.240  -19.9018  14.8590  26.6068
 UVM  H6   H  HCH2  0   0.270  -20.4336  13.3075  27.2537
 UVM  H7   H  HCH3  0   0.238  -24.6601  10.9372  25.8568
 UVM  H8   H  HCH3  0   0.235  -23.3788  10.9510  27.0640
 UVM  H9   H  HCH3  0   0.235  -24.1215  12.4701  26.5378
 UVM  H10  H  HCH2  0   0.229  -22.4662  10.5987  24.7565
 UVM  H11  H  HCH2  0   0.230  -23.2181  12.1054  24.2251
 UVM  H12  H  HCH2  0   0.240  -18.6546  14.7665  24.2720
 UVM  H13  H  HCH2  0   0.267  -18.4863  13.1576  23.5649

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
 UVM  O1  C2   double  1.217  0.020  1.217
 UVM  C3  C4   single  1.517  0.020  1.517
 UVM  C3  N    single  1.452  0.020  1.452
 UVM  C2  N    single  1.351  0.020  1.351
 UVM  C2  O    single  1.333  0.020  1.333
 UVM  C4  O2   single  1.410  0.020  1.410
 UVM  C1  C    single  1.510  0.020  1.510
 UVM  C1  O    single  1.432  0.020  1.432
 UVM  N   C6   single  1.454  0.020  1.454
 UVM  O2  C5   single  1.410  0.020  1.410
 UVM  C6  C5   single  1.519  0.020  1.519
 UVM  C4  H1   single  0.970  0.020  1.090
 UVM  C4  H2   single  0.970  0.020  1.090
 UVM  C5  H3   single  0.970  0.020  1.090
 UVM  C5  H4   single  0.970  0.020  1.090
 UVM  C6  H5   single  0.970  0.020  1.090
 UVM  C6  H6   single  0.970  0.020  1.090
 UVM  C   H7   single  0.970  0.020  1.090
 UVM  C   H8   single  0.970  0.020  1.090
 UVM  C   H9   single  0.970  0.020  1.090
 UVM  C1  H10  single  0.970  0.020  1.090
 UVM  C1  H11  single  0.970  0.020  1.090
 UVM  C3  H12  single  0.970  0.020  1.090
 UVM  C3  H13  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
 UVM  H2   C4  H1   108.04  3.000
 UVM  H2   C4  O2   107.51  3.000
 UVM  H1   C4  O2   110.51  3.000
 UVM  H2   C4  C3   109.73  3.000
 UVM  H1   C4  C3   109.31  3.000
 UVM  O2   C4  C3   111.65  3.000
 UVM  H4   C5  H3   108.10  3.000
 UVM  H4   C5  O2   107.56  3.000
 UVM  H3   C5  O2   110.46  3.000
 UVM  H4   C5  C6   109.55  3.000
 UVM  H3   C5  C6   109.21  3.000
 UVM  O2   C5  C6   111.87  3.000
 UVM  H6   C6  H5   107.77  3.000
 UVM  H6   C6  N    110.99  3.000
 UVM  H5   C6  N    109.75  3.000
 UVM  H6   C6  C5   108.87  3.000
 UVM  H5   C6  C5   109.96  3.000
 UVM  N    C6  C5   109.48  3.000
 UVM  C3   N   C2   120.13  3.000
 UVM  C2   N   C6   124.86  3.000
 UVM  C3   N   C6   113.83  3.000
 UVM  H9   C   H8   108.65  3.000
 UVM  H9   C   H7   107.85  3.000
 UVM  H8   C   H7   107.73  3.000
 UVM  H9   C   C1   111.58  3.000
 UVM  H8   C   C1   111.71  3.000
 UVM  H7   C   C1   109.17  3.000
 UVM  C2   O   C1   117.49  3.000
 UVM  H11  C1  H10  107.94  3.000
 UVM  H11  C1  O    110.02  3.000
 UVM  H10  C1  O    109.94  3.000
 UVM  H11  C1  C    110.67  3.000
 UVM  H10  C1  C    110.71  3.000
 UVM  O    C1  C    107.58  3.000
 UVM  O1   C2  O    123.25  3.000
 UVM  O    C2  N    112.34  3.000
 UVM  O1   C2  N    124.42  3.000
 UVM  H13  C3  H12  107.92  3.000
 UVM  H13  C3  N    110.08  3.000
 UVM  H12  C3  N    109.75  3.000
 UVM  H13  C3  C4   109.47  3.000
 UVM  H12  C3  C4   109.95  3.000
 UVM  N    C3  C4   109.65  3.000
 UVM  C5   O2  C4   110.96  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
 UVM  Var_01  C6   N   C3  C4   52.08  30.0  1
 UVM  Var_02  C6   C5  O2  C4  -59.23  30.0  1
 UVM  Var_03  C3   C4  O2  C5   59.28  30.0  1
 UVM  Var_04  C3   N   C6  C5  -51.83  30.0  1
 UVM  Var_05  O2   C4  C3  N   -54.80  30.0  1
 UVM  Var_06  O2   C5  C6  N    54.50  30.0  1
 UVM  Var_07  O1   C2  N   C6  173.67  30.0  2
 UVM  Var_08  H7   C   C1  O   179.60  30.0  3
 UVM  Var_09  H10  C1  O   C2   61.04  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
 UVM  plan-1  N   0.020
 UVM  plan-1  O   0.020
 UVM  plan-1  C2  0.020
 UVM  plan-1  O1  0.020

