# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:05:36 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1COCCN1
#
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
 6LR  6LR  'morpholine               '  ligand  15  6  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6LR
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
 6LR  N4   N  NH1   0  -0.605   1.3723  -0.0004   0.2916
 6LR  C3   C  CH2   0  -0.312   0.7028  -1.1956  -0.1911
 6LR  C2   C  CH2   0  -0.177  -0.7491  -1.1534   0.2473
 6LR  C5   C  CH2   0  -0.312   0.7201   1.1890  -0.2274
 6LR  C6   C  CH2   0  -0.177  -0.7321   1.1808   0.2117
 6LR  O1   O  O2    0  -0.491  -1.3957   0.0115  -0.2231
 6LR  H1   H  HNH1  0   0.355   2.3438  -0.0121   0.0118
 6LR  H3   H  HCH2  0   0.197   0.7452  -1.2963  -1.2877
 6LR  H4   H  HCH2  0   0.236   1.1788  -2.0817   0.2344
 6LR  H5   H  HCH2  0   0.231  -1.2940  -2.0102  -0.1523
 6LR  H6   H  HCH2  0   0.196  -0.7993  -1.2033   1.3447
 6LR  H7   H  HCH2  0   0.235   1.2087   2.0805   0.1716
 6LR  H8   H  HCH2  0   0.197   0.7641   1.2570  -1.3264
 6LR  H9   H  HCH2  0   0.196  -0.7811   1.2640   1.3071
 6LR  H10  H  HCH2  0   0.231  -1.2650   2.0329  -0.2132

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
 6LR  C6  O1   single  1.413  0.020  1.413
 6LR  C6  C5   single  1.517  0.020  1.517
 6LR  O1  C2   single  1.413  0.020  1.413
 6LR  C5  N4   single  1.452  0.020  1.452
 6LR  C2  C3   single  1.517  0.020  1.517
 6LR  N4  C3   single  1.452  0.020  1.452
 6LR  N4  H1   single  0.890  0.020  1.040
 6LR  C3  H3   single  0.970  0.020  1.090
 6LR  C3  H4   single  0.970  0.020  1.090
 6LR  C2  H5   single  0.970  0.020  1.090
 6LR  C2  H6   single  0.970  0.020  1.090
 6LR  C5  H7   single  0.970  0.020  1.090
 6LR  C5  H8   single  0.970  0.020  1.090
 6LR  C6  H9   single  0.970  0.020  1.090
 6LR  C6  H10  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
 6LR  H1   N4  C5  110.00  3.000
 6LR  H1   N4  C3  109.96  3.000
 6LR  C5   N4  C3  110.37  3.000
 6LR  H4   C3  H3  107.26  3.000
 6LR  H4   C3  C2  109.09  3.000
 6LR  H3   C3  C2  109.08  3.000
 6LR  H4   C3  N4  109.71  3.000
 6LR  H3   C3  N4  112.84  3.000
 6LR  C2   C3  N4  108.79  3.000
 6LR  H6   C2  H5  107.88  3.000
 6LR  H6   C2  O1  110.41  3.000
 6LR  H5   C2  O1  107.28  3.000
 6LR  H6   C2  C3  109.31  3.000
 6LR  H5   C2  C3  110.50  3.000
 6LR  O1   C2  C3  111.38  3.000
 6LR  H8   C5  H7  107.22  3.000
 6LR  H8   C5  C6  109.10  3.000
 6LR  H7   C5  C6  109.08  3.000
 6LR  H8   C5  N4  112.89  3.000
 6LR  H7   C5  N4  109.69  3.000
 6LR  C6   C5  N4  108.78  3.000
 6LR  H10  C6  H9  107.88  3.000
 6LR  H10  C6  O1  107.28  3.000
 6LR  H9   C6  O1  110.38  3.000
 6LR  H10  C6  C5  110.51  3.000
 6LR  H9   C6  C5  109.30  3.000
 6LR  O1   C6  C5  111.40  3.000
 6LR  C6   O1  C2  111.40  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
 6LR  Var_01  O1  C6  C5  N4  -57.45  30.0  1
 6LR  Var_02  O1  C2  C3  N4   57.44  30.0  1
 6LR  Var_03  C6  C5  N4  C3   58.67  30.0  1
 6LR  Var_04  C5  C6  O1  C2   57.14  30.0  1
 6LR  Var_05  C5  N4  C3  C2  -58.67  30.0  1

