# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:18:51 2021
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1
#
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
 S07  S07  2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone  ligand  37  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S07
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
 S07  N1   N  NT    0  -0.472   5.8810  21.9568  -0.7379
 S07  C4   C  CR16  0  -0.361  10.4678  23.0309   1.4625
 S07  C5   C  CR6   0   0.335   9.4436  23.9182   1.7615
 S07  C6   C  CR6   0   0.014   9.6831  25.0165   2.6026
 S07  C7   C  CR16  0  -0.326  10.9592  25.1820   3.1159
 S07  C8   C  CH3   0  -0.711   8.5771  25.9737   2.9350
 S07  C10  C  C     0   0.531   6.3755  22.8738   0.1168
 S07  C13  C  CH2   0  -0.176   5.9247  19.5805  -1.2457
 S07  C11  C  CH2   0  -0.321   4.4941  22.0057  -1.1696
 S07  C12  C  CH2   0  -0.185   3.8625  20.6329  -1.0261
 S07  C14  C  CH2   0  -0.333   6.6442  20.9111  -1.3969
 S07  C2   C  CR6   0   0.090  12.0078  24.3035   2.8326
 S07  C3   C  CR16  0  -0.312  11.7375  23.2293   2.0004
 S07  C9   C  CH2   0  -0.322   7.8583  22.7479   0.4511
 S07  O1   O  O2    0  -0.456   8.1777  23.8139   1.2969
 S07  O2   O  O     0  -0.479   5.7004  23.7589   0.6122
 S07  O3   O  O2    0  -0.482   4.5994  19.6483  -1.7175
 S07  H1   H  HCR6  0   0.273  10.3056  22.1784   0.8164
 S07  H2   H  HCR6  0   0.238  11.1451  26.0301   3.7669
 S07  H3   H  HCH3  0   0.242   7.7708  25.4833   3.4834
 S07  H4   H  HCH3  0   0.240   8.9474  26.7917   3.5516
 S07  H5   H  HCH3  0   0.242   8.1301  26.4054   2.0386
 S07  H6   H  HCH2  0   0.210   5.9459  19.2772  -0.1895
 S07  H7   H  HCH2  0   0.248   6.4426  18.8164  -1.8264
 S07  H8   H  HCH3  0   0.242  13.8609  25.3977   2.9360
 S07  H9   H  HCH3  0   0.240  13.3358  24.7387   4.4747
 S07  H10  H  HCH3  0   0.241  14.0263  23.6758   3.2521
 S07  H11  H  HCH2  0   0.248   4.4521  22.3309  -2.2148
 S07  H12  H  HCH2  0   0.270   3.9459  22.7298  -0.5727
 S07  H13  H  HCH2  0   0.246   2.8563  20.6449  -1.4467
 S07  H14  H  HCH2  0   0.210   3.7823  20.3775   0.0397
 S07  H15  H  HCH2  0   0.276   7.6415  20.8106  -0.9759
 S07  H16  H  HCH2  0   0.255   6.7610  21.1584  -2.4572
 S07  H17  H  HCR6  0   0.247  12.5221  22.5226   1.7568
 S07  H18  H  HCH2  0   0.260   8.0520  21.7821   0.9355
 S07  H19  H  HCH2  0   0.261   8.4553  22.7768  -0.4695
 S07  C1   C  CH3   0  -0.723  13.3771  24.5376   3.4034

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
 S07  O3   C13  single    1.408  0.020  1.408
 S07  O3   C12  single    1.411  0.020  1.411
 S07  C13  C14  single    1.520  0.020  1.520
 S07  C12  C11  single    1.518  0.020  1.518
 S07  C14  N1   single    1.453  0.020  1.453
 S07  C11  N1   single    1.453  0.020  1.453
 S07  N1   C10  single    1.348  0.020  1.348
 S07  C10  C9   single    1.525  0.020  1.525
 S07  C10  O2   double    1.218  0.020  1.218
 S07  C9   O1   single    1.398  0.020  1.398
 S07  O1   C5   single    1.352  0.020  1.352
 S07  C4   C5   aromatic  1.388  0.020  1.388
 S07  C4   C3   aromatic  1.393  0.020  1.393
 S07  C5   C6   aromatic  1.404  0.020  1.404
 S07  C3   C2   aromatic  1.386  0.020  1.386
 S07  C6   C8   single    1.500  0.020  1.500
 S07  C6   C7   aromatic  1.385  0.020  1.385
 S07  C2   C7   aromatic  1.397  0.020  1.397
 S07  C2   C1   single    1.502  0.020  1.502
 S07  C4   H1   single    0.930  0.020  1.080
 S07  C7   H2   single    0.930  0.020  1.080
 S07  C8   H3   single    0.970  0.020  1.090
 S07  C8   H4   single    0.970  0.020  1.090
 S07  C8   H5   single    0.970  0.020  1.090
 S07  C13  H6   single    0.970  0.020  1.090
 S07  C13  H7   single    0.970  0.020  1.090
 S07  C1   H8   single    0.970  0.020  1.090
 S07  C1   H9   single    0.970  0.020  1.090
 S07  C1   H10  single    0.970  0.020  1.090
 S07  C11  H11  single    0.970  0.020  1.090
 S07  C11  H12  single    0.970  0.020  1.090
 S07  C12  H13  single    0.970  0.020  1.090
 S07  C12  H14  single    0.970  0.020  1.090
 S07  C14  H15  single    0.970  0.020  1.090
 S07  C14  H16  single    0.970  0.020  1.090
 S07  C3   H17  single    0.930  0.020  1.080
 S07  C9   H18  single    0.970  0.020  1.090
 S07  C9   H19  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
 S07  C14  N1   C11  113.00  3.000
 S07  C11  N1   C10  121.05  3.000
 S07  C14  N1   C10  125.79  3.000
 S07  H1   C4   C3   118.65  3.000
 S07  H1   C4   C5   121.46  3.000
 S07  C3   C4   C5   119.90  3.000
 S07  O1   C5   C6   115.21  3.000
 S07  C6   C5   C4   120.22  3.000
 S07  O1   C5   C4   124.57  3.000
 S07  C8   C6   C7   121.38  3.000
 S07  C7   C6   C5   118.21  3.000
 S07  C8   C6   C5   120.41  3.000
 S07  H2   C7   C2   118.98  3.000
 S07  H2   C7   C6   118.26  3.000
 S07  C2   C7   C6   122.76  3.000
 S07  H5   C8   H4   107.90  3.000
 S07  H5   C8   H3   106.74  3.000
 S07  H4   C8   H3   107.70  3.000
 S07  H5   C8   C6   111.88  3.000
 S07  H4   C8   C6   110.74  3.000
 S07  H3   C8   C6   111.67  3.000
 S07  O2   C10  C9   120.63  3.000
 S07  O2   C10  N1   123.29  3.000
 S07  C9   C10  N1   116.08  3.000
 S07  H7   C13  H6   108.01  3.000
 S07  H7   C13  O3   107.59  3.000
 S07  H6   C13  O3   110.69  3.000
 S07  H7   C13  C14  109.61  3.000
 S07  H6   C13  C14  109.15  3.000
 S07  O3   C13  C14  111.71  3.000
 S07  H12  C11  H11  107.87  3.000
 S07  H12  C11  C12  109.92  3.000
 S07  H11  C11  C12  110.05  3.000
 S07  H12  C11  N1   109.91  3.000
 S07  H11  C11  N1   109.27  3.000
 S07  C12  C11  N1   109.79  3.000
 S07  H14  C12  H13  108.01  3.000
 S07  H14  C12  O3   110.56  3.000
 S07  H13  C12  O3   107.50  3.000
 S07  H14  C12  C11  109.41  3.000
 S07  H13  C12  C11  109.72  3.000
 S07  O3   C12  C11  111.56  3.000
 S07  H16  C14  H15  107.33  3.000
 S07  H16  C14  C13  110.15  3.000
 S07  H15  C14  C13  108.35  3.000
 S07  H16  C14  N1   109.43  3.000
 S07  H15  C14  N1   111.88  3.000
 S07  C13  C14  N1   109.65  3.000
 S07  C3   C2   C1   121.80  3.000
 S07  C1   C2   C7   120.62  3.000
 S07  C3   C2   C7   117.57  3.000
 S07  H17  C3   C2   119.96  3.000
 S07  H17  C3   C4   118.70  3.000
 S07  C2   C3   C4   121.34  3.000
 S07  H19  C9   H18  107.30  3.000
 S07  H19  C9   O1   111.29  3.000
 S07  H18  C9   O1   111.32  3.000
 S07  H19  C9   C10  110.05  3.000
 S07  H18  C9   C10  109.93  3.000
 S07  O1   C9   C10  106.97  3.000
 S07  C9   O1   C5   118.73  3.000
 S07  C12  O3   C13  111.16  3.000
 S07  H10  C1   H9   107.75  3.000
 S07  H10  C1   H8   107.44  3.000
 S07  H9   C1   H8   106.98  3.000
 S07  H10  C1   C2   111.54  3.000
 S07  H9   C1   C2   111.56  3.000
 S07  H8   C1   C2   111.35  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
 S07  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 S07  CONST_02  C7   C2   C3   C4     0.00   0.0  0
 S07  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 S07  CONST_04  C2   C7   C6   C5     0.00   0.0  0
 S07  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 S07  CONST_06  C3   C2   C7   C6     0.00   0.0  0
 S07  CONST_07  C8   C6   C5   C4   180.00   0.0  0
 S07  CONST_08  C1   C2   C3   C4   180.00   0.0  0
 S07  CONST_09  C1   C2   C7   C6   180.00   0.0  0
 S07  CONST_10  O1   C5   C6   C7   180.00   0.0  0
 S07  CONST_11  C2   C7   C6   C8   180.00   0.0  0
 S07  CONST_12  O1   C5   C4   C3   180.00   0.0  0
 S07  CONST_13  H17  C3   C4   C5   180.00   0.0  0
 S07  CONST_14  H2   C7   C6   C5   180.00   0.0  0
 S07  CONST_15  H1   C4   C5   C6   180.00   0.0  0
 S07  CONST_16  C9   C10  N1   C11  180.00   0.0  0
 S07  CONST_17  O2   C10  N1   C11    0.00   0.0  0
 S07  CONST_18  C9   C10  N1   C14    0.00   0.0  0
 S07  CONST_19  O2   C10  N1   C14  180.00   0.0  0
 S07  Var_01    O3   C13  C14  N1    55.03  30.0  1
 S07  Var_02    O3   C12  C11  N1   -55.09  30.0  1
 S07  Var_03    C11  C12  O3   C13   58.82  30.0  1
 S07  Var_04    C11  N1   C14  C13  -52.80  30.0  1
 S07  Var_05    C14  C13  O3   C12  -58.83  30.0  1
 S07  Var_06    C14  N1   C11  C12   52.95  30.0  1
 S07  Var_07    H3   C8   C6   C5    63.04  30.0  2
 S07  Var_08    H8   C1   C2   C7   -70.97  30.0  2
 S07  Var_09    O1   C9   C10  N1   177.58  30.0  3
 S07  Var_10    C10  C9   O1   C5   178.88  30.0  1

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
 S07  plan-1  C4   0.020
 S07  plan-1  C5   0.020
 S07  plan-1  C6   0.020
 S07  plan-1  C7   0.020
 S07  plan-1  C8   0.020
 S07  plan-1  C2   0.020
 S07  plan-1  C3   0.020
 S07  plan-1  O1   0.020
 S07  plan-1  H1   0.020
 S07  plan-1  H2   0.020
 S07  plan-1  H17  0.020
 S07  plan-1  C1   0.020
 S07  plan-2  N1   0.020
 S07  plan-2  C10  0.020
 S07  plan-2  C11  0.020
 S07  plan-2  C14  0.020
 S07  plan-2  C9   0.020
 S07  plan-2  O2   0.020

