# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:33:29 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-(4-ethylcyclohexyl)morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1CC[C@@H](CC1)N2CCOCC2
#
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
 LUS  LUS  4-(4-ethylcyclohexyl)morpholine  ligand  37  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LUS
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
 LUS  C4   C  CH2   0  -0.430  -15.2478  -15.1489  -18.1618
 LUS  C5   C  CH1   0  -0.047  -14.1082  -15.5930  -19.0750
 LUS  C6   C  CH2   0  -0.442  -13.2462  -14.3847  -19.4535
 LUS  C7   C  CH2   0  -0.421  -12.7102  -13.6731  -18.2143
 LUS  C8   C  C     0  -0.364  -15.2906  -15.6800  -21.2453
 LUS  C10  C  C     0  -0.222  -14.0025  -17.7612  -22.1315
 LUS  N    N  NR6   0  -0.435  -14.5874  -16.3860  -20.1968
 LUS  O    O  O     0  -0.491  -15.3982  -17.9295  -22.1982
 LUS  C1   C  CH2   0  -0.408  -13.3119  -12.5506  -16.0115
 LUS  C11  C  C     0  -0.284  -13.5768  -17.2764  -20.7456
 LUS  C2   C  CH1   0  -0.217  -13.8334  -13.2328  -17.2752
 LUS  C3   C  CH2   0  -0.417  -14.7122  -14.4331  -16.9251
 LUS  C9   C  C     0  -0.145  -16.0898  -16.7017  -22.0526
 LUS  H1   H  HCH2  0   0.209  -15.9229  -14.4734  -18.6991
 LUS  H2   H  HCH2  0   0.225  -15.8384  -16.0205  -17.8686
 LUS  H3   H  HCH1  0   0.216  -13.4789  -16.2742  -18.4856
 LUS  H4   H  HCH2  0   0.227  -12.4132  -14.6922  -20.0924
 LUS  H5   H  HCH2  0   0.211  -13.8454  -13.6784  -20.0390
 LUS  H6   H  HCH2  0   0.204  -12.0348  -14.3458  -17.6704
 LUS  H7   H  HCH2  0   0.229  -12.1085  -12.8142  -18.5213
 LUS  H8   H  H     0   0.211  -14.6247  -15.1003  -21.9034
 LUS  H9   H  H     0   0.253  -15.9906  -14.9645  -20.8123
 LUS  H10  H  H     0   0.247  -13.5433  -18.7266  -22.3487
 LUS  H11  H  H     0   0.208  -13.6535  -17.0638  -22.9044
 LUS  H13  H  HCH3  0   0.228  -12.2742  -10.7714  -15.3299
 LUS  H14  H  HCH3  0   0.220  -11.6101  -11.4449  -16.8093
 LUS  H15  H  HCH3  0   0.215  -13.1301  -10.5584  -16.8546
 LUS  H16  H  HCH2  0   0.216  -14.1619  -12.3304  -15.3576
 LUS  H17  H  HCH2  0   0.206  -12.6816  -13.2556  -15.4583
 LUS  H18  H  H     0   0.225  -13.4481  -18.1245  -20.0652
 LUS  H19  H  H     0   0.199  -12.5887  -16.8018  -20.8468
 LUS  H20  H  HCH1  0   0.202  -14.4573  -12.5060  -17.8159
 LUS  H21  H  HCH2  0   0.223  -15.5450  -14.1118  -16.2926
 LUS  H22  H  HCH2  0   0.205  -14.1249  -15.1400  -16.3260
 LUS  H23  H  H     0   0.199  -16.3416  -16.2782  -23.0334
 LUS  H24  H  H     0   0.217  -17.0268  -16.9288  -21.5384
 LUS  C    C  CH3   0  -0.670  -12.5383  -11.2634  -16.2668

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
 LUS  C9   O    single  1.417  0.020  1.417
 LUS  C9   C8   single  1.528  0.020  1.528
 LUS  O    C10  single  1.407  0.020  1.407
 LUS  C10  C11  single  1.529  0.020  1.529
 LUS  C8   N    single  1.446  0.020  1.446
 LUS  C11  N    single  1.454  0.020  1.454
 LUS  N    C5   single  1.455  0.020  1.455
 LUS  C6   C5   single  1.532  0.020  1.532
 LUS  C6   C7   single  1.526  0.020  1.526
 LUS  C5   C4   single  1.526  0.020  1.526
 LUS  C7   C2   single  1.529  0.020  1.529
 LUS  C4   C3   single  1.526  0.020  1.526
 LUS  C2   C3   single  1.528  0.020  1.528
 LUS  C2   C1   single  1.528  0.020  1.528
 LUS  C    C1   single  1.523  0.020  1.523
 LUS  C4   H1   single  0.970  0.020  1.090
 LUS  C4   H2   single  0.970  0.020  1.090
 LUS  C5   H3   single  0.970  0.020  1.090
 LUS  C6   H4   single  0.970  0.020  1.090
 LUS  C6   H5   single  0.970  0.020  1.090
 LUS  C7   H6   single  0.970  0.020  1.090
 LUS  C7   H7   single  0.970  0.020  1.090
 LUS  C8   H8   single  0.970  0.020  1.090
 LUS  C8   H9   single  0.970  0.020  1.090
 LUS  C10  H10  single  0.970  0.020  1.090
 LUS  C10  H11  single  0.970  0.020  1.090
 LUS  C    H13  single  0.970  0.020  1.090
 LUS  C    H14  single  0.970  0.020  1.090
 LUS  C    H15  single  0.970  0.020  1.090
 LUS  C1   H16  single  0.970  0.020  1.090
 LUS  C1   H17  single  0.970  0.020  1.090
 LUS  C11  H18  single  0.970  0.020  1.090
 LUS  C11  H19  single  0.970  0.020  1.090
 LUS  C2   H20  single  0.970  0.020  1.090
 LUS  C3   H21  single  0.970  0.020  1.090
 LUS  C3   H22  single  0.970  0.020  1.090
 LUS  C9   H23  single  0.970  0.020  1.090
 LUS  C9   H24  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
 LUS  H2   C4   H1   106.87  3.000
 LUS  H2   C4   C3   110.26  3.000
 LUS  H1   C4   C3   108.94  3.000
 LUS  H2   C4   C5   109.38  3.000
 LUS  H1   C4   C5   110.24  3.000
 LUS  C3   C4   C5   111.05  3.000
 LUS  H3   C5   N    105.32  3.000
 LUS  H3   C5   C6   107.42  3.000
 LUS  N    C5   C6   115.14  3.000
 LUS  H3   C5   C4   106.68  3.000
 LUS  C6   C5   C4   109.78  3.000
 LUS  N    C5   C4   111.96  3.000
 LUS  H5   C6   H4   106.59  3.000
 LUS  H5   C6   C7   108.99  3.000
 LUS  H4   C6   C7   109.74  3.000
 LUS  H5   C6   C5   109.44  3.000
 LUS  H4   C6   C5   110.55  3.000
 LUS  C7   C6   C5   111.40  3.000
 LUS  H7   C7   H6   106.39  3.000
 LUS  H7   C7   C2   110.53  3.000
 LUS  H6   C7   C2   108.91  3.000
 LUS  H7   C7   C6   109.38  3.000
 LUS  H6   C7   C6   109.44  3.000
 LUS  C2   C7   C6   112.02  3.000
 LUS  H9   C8   H8   106.26  3.000
 LUS  H9   C8   C9   108.22  3.000
 LUS  H8   C8   C9   110.65  3.000
 LUS  H9   C8   N    110.15  3.000
 LUS  H8   C8   N    113.34  3.000
 LUS  C9   C8   N    108.11  3.000
 LUS  H11  C10  H10  106.74  3.000
 LUS  H11  C10  C11  110.38  3.000
 LUS  H10  C10  C11  110.12  3.000
 LUS  H11  C10  O    110.96  3.000
 LUS  H10  C10  O    107.59  3.000
 LUS  C11  C10  O    110.92  3.000
 LUS  C11  N    C8   111.29  3.000
 LUS  C11  N    C5   113.31  3.000
 LUS  C8   N    C5   116.93  3.000
 LUS  C9   O    C10  112.06  3.000
 LUS  H17  C1   H16  105.93  3.000
 LUS  H17  C1   C2   109.06  3.000
 LUS  H16  C1   C2   108.59  3.000
 LUS  H17  C1   C    109.65  3.000
 LUS  H16  C1   C    108.93  3.000
 LUS  C2   C1   C    114.33  3.000
 LUS  H19  C11  H18  106.59  3.000
 LUS  H19  C11  N    113.23  3.000
 LUS  H18  C11  N    108.75  3.000
 LUS  H19  C11  C10  107.66  3.000
 LUS  H18  C11  C10  110.51  3.000
 LUS  N    C11  C10  110.04  3.000
 LUS  H20  C2   C3   107.79  3.000
 LUS  H20  C2   C1   107.76  3.000
 LUS  C3   C2   C1   110.95  3.000
 LUS  H20  C2   C7   107.76  3.000
 LUS  C1   C2   C7   112.70  3.000
 LUS  C3   C2   C7   109.69  3.000
 LUS  H22  C3   H21  106.33  3.000
 LUS  H22  C3   C2   108.87  3.000
 LUS  H21  C3   C2   109.84  3.000
 LUS  H22  C3   C4   109.16  3.000
 LUS  H21  C3   C4   109.82  3.000
 LUS  C2   C3   C4   112.62  3.000
 LUS  H24  C9   H23  107.70  3.000
 LUS  H24  C9   O    106.67  3.000
 LUS  H23  C9   O    110.76  3.000
 LUS  H24  C9   C8   109.81  3.000
 LUS  H23  C9   C8   109.52  3.000
 LUS  O    C9   C8   112.24  3.000
 LUS  H15  C    H14  107.51  3.000
 LUS  H15  C    H13  107.60  3.000
 LUS  H14  C    H13  107.24  3.000
 LUS  H15  C    C1   111.13  3.000
 LUS  H14  C    C1   112.02  3.000
 LUS  H13  C    C1   111.11  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
 LUS  Var_01  C9   C8   N    C5   -161.45  30.0  1
 LUS  Var_02  C10  C11  N    C5   -163.66  30.0  1
 LUS  Var_03  C2   C7   C6   C5    -56.63  30.0  1
 LUS  Var_04  C2   C3   C4   C5     56.46  30.0  1
 LUS  Var_05  O    C9   C8   N     -36.91  30.0  1
 LUS  Var_06  O    C10  C11  N     -34.82  30.0  1
 LUS  Var_07  H23  C9   O    C10    95.99  30.0  1
 LUS  Var_08  H13  C    C1   C2    174.54  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LUS  chir_01  C5  N   C6  C4  negativ
 LUS  chir_02  C2  C7  C3  C1  negativ

