# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:27:23 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 4-ethylmorpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCOCC1
#
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
 6LB  6LB  '4-ethylmorpholine        '  ligand  21  8  .  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_6LB
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
 6LB  C8   C  CH3   0  -0.681  -3.0048   0.3957  -0.2959
 6LB  C7   C  CH2   0  -0.265  -1.9573  -0.5421   0.2806
 6LB  N4   N  NT    0  -0.420  -0.6078  -0.2465  -0.1671
 6LB  C3   C  CH2   0  -0.306  -0.1158   1.0247   0.3311
 6LB  C2   C  CH2   0  -0.185   1.2903   1.2810  -0.1775
 6LB  C5   C  CH2   0  -0.300   0.3134  -1.3047   0.2048
 6LB  C6   C  CH2   0  -0.189   1.7077  -0.9962  -0.3061
 6LB  O1   O  O2    0  -0.485   2.1748   0.2427   0.1803
 6LB  H1   H  HCH3  0   0.227  -2.8861   1.4225   0.0503
 6LB  H2   H  HCH3  0   0.223  -2.9647   0.3992  -1.3857
 6LB  H3   H  HCH3  0   0.233  -4.0002   0.0691   0.0048
 6LB  H4   H  HCH2  0   0.188  -2.0244  -0.5373   1.3822
 6LB  H5   H  HCH2  0   0.227  -2.1901  -1.5622  -0.0355
 6LB  H7   H  HCH2  0   0.242  -0.7542   1.8385  -0.0180
 6LB  H8   H  HCH2  0   0.193  -0.1230   1.0589   1.4354
 6LB  H9   H  HCH2  0   0.198   1.2633   1.4017  -1.2702
 6LB  H10  H  HCH2  0   0.235   1.6797   2.2052   0.2521
 6LB  H11  H  HCH2  0   0.193   0.3488  -1.4526   1.2986
 6LB  H12  H  HCH2  0   0.239  -0.0222  -2.2477  -0.2347
 6LB  H13  H  HCH2  0   0.235   2.4075  -1.7643   0.0271
 6LB  H14  H  HCH2  0   0.198   1.7023  -0.9988  -1.4057

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
 6LB  C2  O1   single  1.410  0.020  1.410
 6LB  C2  C3   single  1.517  0.020  1.517
 6LB  O1  C6   single  1.411  0.020  1.411
 6LB  C3  N4   single  1.451  0.020  1.451
 6LB  C6  C5   single  1.517  0.020  1.517
 6LB  N4  C5   single  1.451  0.020  1.451
 6LB  N4  C7   single  1.452  0.020  1.452
 6LB  C8  C7   single  1.520  0.020  1.520
 6LB  C8  H1   single  0.970  0.020  1.090
 6LB  C8  H2   single  0.970  0.020  1.090
 6LB  C8  H3   single  0.970  0.020  1.090
 6LB  C7  H4   single  0.970  0.020  1.090
 6LB  C7  H5   single  0.970  0.020  1.090
 6LB  C3  H7   single  0.970  0.020  1.090
 6LB  C3  H8   single  0.970  0.020  1.090
 6LB  C2  H9   single  0.970  0.020  1.090
 6LB  C2  H10  single  0.970  0.020  1.090
 6LB  C5  H11  single  0.970  0.020  1.090
 6LB  C5  H12  single  0.970  0.020  1.090
 6LB  C6  H13  single  0.970  0.020  1.090
 6LB  C6  H14  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
 6LB  H3   C8  H2   108.07  3.000
 6LB  H3   C8  H1   107.10  3.000
 6LB  H2   C8  H1   108.09  3.000
 6LB  H3   C8  C7   109.87  3.000
 6LB  H2   C8  C7   110.84  3.000
 6LB  H1   C8  C7   112.69  3.000
 6LB  H5   C7  H4   106.25  3.000
 6LB  H5   C7  N4   107.38  3.000
 6LB  H4   C7  N4   111.31  3.000
 6LB  H5   C7  C8   108.63  3.000
 6LB  H4   C7  C8   109.52  3.000
 6LB  N4   C7  C8   113.45  3.000
 6LB  C5   N4  C3   109.60  3.000
 6LB  C5   N4  C7   111.25  3.000
 6LB  C3   N4  C7   112.80  3.000
 6LB  H8   C3  H7   107.02  3.000
 6LB  H8   C3  C2   109.63  3.000
 6LB  H7   C3  C2   107.99  3.000
 6LB  H8   C3  N4   111.59  3.000
 6LB  H7   C3  N4   110.18  3.000
 6LB  C2   C3  N4   110.31  3.000
 6LB  H10  C2  H9   107.88  3.000
 6LB  H10  C2  O1   107.45  3.000
 6LB  H9   C2  O1   110.39  3.000
 6LB  H10  C2  C3   109.99  3.000
 6LB  H9   C2  C3   109.20  3.000
 6LB  O1   C2  C3   111.83  3.000
 6LB  H12  C5  H11  107.00  3.000
 6LB  H12  C5  C6   108.80  3.000
 6LB  H11  C5  C6   109.35  3.000
 6LB  H12  C5  N4   109.33  3.000
 6LB  H11  C5  N4   111.83  3.000
 6LB  C6   C5  N4   110.42  3.000
 6LB  H14  C6  H13  107.87  3.000
 6LB  H14  C6  O1   110.40  3.000
 6LB  H13  C6  O1   107.49  3.000
 6LB  H14  C6  C5   109.38  3.000
 6LB  H13  C6  C5   110.10  3.000
 6LB  O1   C6  C5   111.52  3.000
 6LB  C6   O1  C2   110.58  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
 6LB  Var_01  O1  C2  C3  N4  -56.99  30.0  1
 6LB  Var_02  O1  C6  C5  N4   57.39  30.0  1
 6LB  Var_03  C6  C5  N4  C3  -56.19  30.0  1
 6LB  Var_04  C5  C6  O1  C2  -57.31  30.0  1
 6LB  Var_05  C5  N4  C3  C2   55.88  30.0  1
 6LB  Var_06  C3  N4  C7  C8   66.97  30.0  1
 6LB  Var_07  H1  C8  C7  N4  -65.69  30.0  3

