# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:17:43 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[(3,4-dimethoxyphenyl)methyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCOCC2)cc1OC
#
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
 8A5  8A5  "4-[(3,4-dimethoxyphenyl)methyl]morpholine"
  ligand  36  17  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8A5
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
 8A5  C10  C  CH2   0  -0.184   4.1694  24.2555  5.9043
 8A5  C13  C  CH2   0  -0.302   3.9411  21.7842  4.6235
 8A5  C15  C  CR6   0   0.326   9.8472  22.1906  5.8769
 8A5  C17  C  CH3   0  -0.435  10.3997  21.1350  7.9235
 8A5  C01  C  CH3   0  -0.434  11.9986  24.3203  3.8657
 8A5  C03  C  CR6   0   0.294  10.2651  23.0230  4.8202
 8A5  C04  C  CR16  0  -0.369   9.3778  23.3057  3.7929
 8A5  C05  C  CR16  0  -0.305   8.0913  22.7724  3.7983
 8A5  C06  C  CR6   0   0.095   7.6741  21.9464  4.8267
 8A5  C07  C  CH2   0  -0.335   6.2873  21.3603  4.8362
 8A5  N08  N  NT    0  -0.417   5.2540  22.3777  4.8006
 8A5  C09  C  CH2   0  -0.298   5.2613  23.2074  5.9923
 8A5  O11  O  O2    0  -0.480   2.8987  23.6724  5.7224
 8A5  C12  C  CH2   0  -0.187   2.8808  22.8662  4.5657
 8A5  C14  C  CR16  0  -0.441   8.5642  21.6653  5.8648
 8A5  H1   H  HCH2  0   0.197   4.3962  24.9470  5.0796
 8A5  H2   H  HCH2  0   0.233   4.1336  24.8364  6.8272
 8A5  H3   H  HCH2  0   0.195   3.7011  21.0765  5.4361
 8A5  H4   H  HCH2  0   0.240   3.9226  21.2179  3.6886
 8A5  H5   H  HCH3  0   0.258  11.2669  21.0844  8.5777
 8A5  H6   H  HCH3  0   0.225   9.5544  21.5340  8.4911
 8A5  H7   H  HCH3  0   0.226  10.1513  20.1233  7.5910
 8A5  H8   H  HCH3  0   0.256  13.0260  24.5747  4.1153
 8A5  H9   H  HCH3  0   0.225  11.9882  23.8148  2.8959
 8A5  H10  H  HCH3  0   0.225  11.4183  25.2437  3.7854
 8A5  H11  H  HCR6  0   0.276   9.6724  23.9438  2.9705
 8A5  H12  H  HCR6  0   0.241   7.4169  23.0123  2.9860
 8A5  H13  H  HCH2  0   0.211   6.1753  20.7006  5.7134
 8A5  H14  H  HCH2  0   0.246   6.1534  20.7240  3.9558
 8A5  H16  H  HCH2  0   0.194   5.1235  22.6025  6.9060
 8A5  H17  H  HCH2  0   0.244   6.2253  23.7118  6.0845
 8A5  H18  H  HCH2  0   0.198   3.0380  23.4811  3.6678
 8A5  H19  H  HCH2  0   0.234   1.8892  22.4164  4.4952
 8A5  H20  H  HCR6  0   0.273   8.2300  21.0271  6.6733
 8A5  O16  O  O2    0  -0.464  10.7582  21.9739  6.8462
 8A5  O02  O  O2    0  -0.462  11.5278  23.4867  4.9025

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
 8A5  C05  C04  aromatic  1.393  0.020  1.393
 8A5  C05  C06  aromatic  1.383  0.020  1.383
 8A5  C04  C03  aromatic  1.386  0.020  1.386
 8A5  C01  O02  single    1.411  0.020  1.411
 8A5  C13  C12  single    1.516  0.020  1.516
 8A5  C13  N08  single    1.452  0.020  1.452
 8A5  C07  N08  single    1.451  0.020  1.451
 8A5  C07  C06  single    1.506  0.020  1.506
 8A5  C12  O11  single    1.410  0.020  1.410
 8A5  N08  C09  single    1.452  0.020  1.452
 8A5  C06  C14  aromatic  1.396  0.020  1.396
 8A5  C03  O02  single    1.348  0.020  1.348
 8A5  C03  C15  aromatic  1.409  0.020  1.409
 8A5  C14  C15  aromatic  1.386  0.020  1.386
 8A5  C15  O16  single    1.348  0.020  1.348
 8A5  O11  C10  single    1.410  0.020  1.410
 8A5  C09  C10  single    1.516  0.020  1.516
 8A5  O16  C17  single    1.412  0.020  1.412
 8A5  C10  H1   single    0.970  0.020  1.090
 8A5  C10  H2   single    0.970  0.020  1.090
 8A5  C13  H3   single    0.970  0.020  1.090
 8A5  C13  H4   single    0.970  0.020  1.090
 8A5  C17  H5   single    0.970  0.020  1.090
 8A5  C17  H6   single    0.970  0.020  1.090
 8A5  C17  H7   single    0.970  0.020  1.090
 8A5  C01  H8   single    0.970  0.020  1.090
 8A5  C01  H9   single    0.970  0.020  1.090
 8A5  C01  H10  single    0.970  0.020  1.090
 8A5  C04  H11  single    0.930  0.020  1.080
 8A5  C05  H12  single    0.930  0.020  1.080
 8A5  C07  H13  single    0.970  0.020  1.090
 8A5  C07  H14  single    0.970  0.020  1.090
 8A5  C09  H16  single    0.970  0.020  1.090
 8A5  C09  H17  single    0.970  0.020  1.090
 8A5  C12  H18  single    0.970  0.020  1.090
 8A5  C12  H19  single    0.970  0.020  1.090
 8A5  C14  H20  single    0.930  0.020  1.080

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
 8A5  H2   C10  H1   107.83  3.000
 8A5  H2   C10  O11  107.44  3.000
 8A5  H1   C10  O11  110.43  3.000
 8A5  H2   C10  C09  110.04  3.000
 8A5  H1   C10  C09  109.25  3.000
 8A5  O11  C10  C09  111.76  3.000
 8A5  H4   C13  H3   107.08  3.000
 8A5  H4   C13  C12  108.98  3.000
 8A5  H3   C13  C12  109.48  3.000
 8A5  H4   C13  N08  109.36  3.000
 8A5  H3   C13  N08  111.65  3.000
 8A5  C12  C13  N08  110.20  3.000
 8A5  O16  C15  C14  124.82  3.000
 8A5  O16  C15  C03  115.72  3.000
 8A5  C14  C15  C03  119.46  3.000
 8A5  H7   C17  H6   108.64  3.000
 8A5  H7   C17  H5   108.72  3.000
 8A5  H6   C17  H5   108.73  3.000
 8A5  H7   C17  O16  112.05  3.000
 8A5  H6   C17  O16  112.06  3.000
 8A5  H5   C17  O16  106.52  3.000
 8A5  H10  C01  H9   108.67  3.000
 8A5  H10  C01  H8   108.70  3.000
 8A5  H9   C01  H8   108.70  3.000
 8A5  H10  C01  O02  112.07  3.000
 8A5  H9   C01  O02  112.04  3.000
 8A5  H8   C01  O02  106.55  3.000
 8A5  C04  C03  O02  125.07  3.000
 8A5  O02  C03  C15  115.82  3.000
 8A5  C04  C03  C15  119.11  3.000
 8A5  H11  C04  C05  118.71  3.000
 8A5  H11  C04  C03  120.62  3.000
 8A5  C05  C04  C03  120.68  3.000
 8A5  H12  C05  C06  120.14  3.000
 8A5  H12  C05  C04  119.19  3.000
 8A5  C06  C05  C04  120.67  3.000
 8A5  C14  C06  C07  120.28  3.000
 8A5  C14  C06  C05  118.73  3.000
 8A5  C07  C06  C05  121.00  3.000
 8A5  H14  C07  H13  106.23  3.000
 8A5  H14  C07  N08  107.51  3.000
 8A5  H13  C07  N08  111.51  3.000
 8A5  H14  C07  C06  109.51  3.000
 8A5  H13  C07  C06  109.35  3.000
 8A5  N08  C07  C06  112.51  3.000
 8A5  C09  N08  C07  112.15  3.000
 8A5  C09  N08  C13  109.77  3.000
 8A5  C07  N08  C13  111.13  3.000
 8A5  H17  C09  H16  107.05  3.000
 8A5  H17  C09  N08  109.74  3.000
 8A5  H16  C09  N08  111.44  3.000
 8A5  H17  C09  C10  108.74  3.000
 8A5  H16  C09  C10  109.68  3.000
 8A5  N08  C09  C10  110.11  3.000
 8A5  C12  O11  C10  110.72  3.000
 8A5  H19  C12  H18  107.92  3.000
 8A5  H19  C12  O11  107.48  3.000
 8A5  H18  C12  O11  110.39  3.000
 8A5  H19  C12  C13  110.11  3.000
 8A5  H18  C12  C13  109.28  3.000
 8A5  O11  C12  C13  111.59  3.000
 8A5  H20  C14  C06  118.49  3.000
 8A5  H20  C14  C15  120.15  3.000
 8A5  C06  C14  C15  121.35  3.000
 8A5  C17  O16  C15  118.21  3.000
 8A5  C03  O02  C01  118.10  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
 8A5  CONST_01  C05  C04  C03  C15     0.00   0.0  0
 8A5  CONST_02  C05  C06  C14  C15     0.00   0.0  0
 8A5  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 8A5  CONST_04  C06  C14  C15  C03     0.00   0.0  0
 8A5  CONST_05  C14  C06  C05  C04     0.00   0.0  0
 8A5  CONST_06  C14  C15  C03  C04     0.00   0.0  0
 8A5  CONST_07  C07  C06  C14  C15   180.00   0.0  0
 8A5  CONST_08  C05  C04  C03  O02   180.00   0.0  0
 8A5  CONST_09  C14  C15  C03  O02   180.00   0.0  0
 8A5  CONST_10  C07  C06  C05  C04   180.00   0.0  0
 8A5  CONST_11  O16  C15  C03  C04   180.00   0.0  0
 8A5  CONST_12  O16  C15  C14  C06   180.00   0.0  0
 8A5  CONST_13  H11  C04  C03  C15   180.00   0.0  0
 8A5  CONST_14  H12  C05  C04  C03   180.00   0.0  0
 8A5  CONST_15  H20  C14  C15  C03   180.00   0.0  0
 8A5  CONST_16  H20  C14  C06  C05   180.00   0.0  0
 8A5  CONST_17  H11  C04  C05  C06   180.00   0.0  0
 8A5  CONST_18  H12  C05  C06  C14   180.00   0.0  0
 8A5  Var_01    C13  C12  O11  C10    57.27  30.0  1
 8A5  Var_02    C13  N08  C09  C10   -56.17  30.0  1
 8A5  Var_03    O11  C12  C13  N08   -57.22  30.0  1
 8A5  Var_04    O11  C10  C09  N08    57.07  30.0  1
 8A5  Var_05    C12  C13  N08  C09    56.31  30.0  1
 8A5  Var_06    C12  O11  C10  C09   -57.27  30.0  1
 8A5  Var_07    C07  N08  C09  C10   179.79  30.0  1
 8A5  Var_08    C06  C07  N08  C13   172.05  30.0  1
 8A5  Var_09    N08  C07  C06  C05   -58.02  30.0  3
 8A5  Var_10    C09  N08  C07  C06   -64.66  30.0  3
 8A5  Var_11    C12  C13  N08  C07  -179.05  30.0  1
 8A5  Var_12    C14  C06  C07  N08   121.82  30.0  2
 8A5  Var_13    H18  C12  O11  C10   -64.46  30.0  1
 8A5  Var_14    H19  C12  O11  C10   178.08  30.0  1
 8A5  Var_15    H16  C09  N08  C13    65.78  30.0  1
 8A5  Var_16    H17  C09  N08  C13  -175.83  30.0  1
 8A5  Var_17    H18  C12  C13  N08    65.14  30.0  1
 8A5  Var_18    H19  C12  C13  N08  -176.48  30.0  1
 8A5  Var_19    H1   C10  C09  N08   -65.44  30.0  1
 8A5  Var_20    H2   C10  C09  N08   176.35  30.0  1
 8A5  Var_21    H3   C13  N08  C09   -65.58  30.0  1
 8A5  Var_22    H4   C13  N08  C09   176.09  30.0  1
 8A5  Var_23    H3   C13  C12  O11    65.95  30.0  1
 8A5  Var_24    H4   C13  C12  O11  -177.23  30.0  1
 8A5  Var_25    H16  C09  C10  O11   -65.91  30.0  1
 8A5  Var_26    H17  C09  C10  O11   177.34  30.0  1
 8A5  Var_27    H1   C10  O11  C12    64.56  30.0  1
 8A5  Var_28    H2   C10  O11  C12  -178.07  30.0  1
 8A5  Var_29    C01  O02  C03  C15   179.71  30.0  2
 8A5  Var_30    C03  C15  O16  C17  -179.31  30.0  1
 8A5  Var_31    C14  C15  O16  C17     1.07  30.0  1
 8A5  Var_32    C04  C03  O02  C01    -0.34  30.0  2
 8A5  Var_33    H13  C07  N08  C13   -64.66  30.0  1
 8A5  Var_34    H14  C07  N08  C13    51.40  30.0  1
 8A5  Var_35    H13  C07  C06  C05   177.49  30.0  3
 8A5  Var_36    H14  C07  C06  C05    61.47  30.0  3
 8A5  Var_37    H3   C13  N08  C07    59.05  30.0  1
 8A5  Var_38    H4   C13  N08  C07   -59.27  30.0  1
 8A5  Var_39    H16  C09  N08  C07   -58.27  30.0  1
 8A5  Var_40    H17  C09  N08  C07    60.13  30.0  1
 8A5  Var_41    H13  C07  N08  C09    58.63  30.0  1
 8A5  Var_42    H14  C07  N08  C09   174.69  30.0  1
 8A5  Var_43    H13  C07  C06  C14    -2.67  30.0  3
 8A5  Var_44    H14  C07  C06  C14  -118.69  30.0  3
 8A5  Var_45    H5   C17  O16  C15   179.37  30.0  3
 8A5  Var_46    H6   C17  O16  C15   -61.84  30.0  3
 8A5  Var_47    H7   C17  O16  C15    60.60  30.0  3
 8A5  Var_48    H8   C01  O02  C03  -179.57  30.0  3
 8A5  Var_49    H9   C01  O02  C03   -60.80  30.0  3
 8A5  Var_50    H10  C01  O02  C03    61.66  30.0  3

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
 8A5  plan-1  C15  0.020
 8A5  plan-1  C03  0.020
 8A5  plan-1  C04  0.020
 8A5  plan-1  C05  0.020
 8A5  plan-1  C06  0.020
 8A5  plan-1  C07  0.020
 8A5  plan-1  C14  0.020
 8A5  plan-1  H11  0.020
 8A5  plan-1  H12  0.020
 8A5  plan-1  H20  0.020
 8A5  plan-1  O16  0.020
 8A5  plan-1  O02  0.020

