# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:29:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-methoxy-4-morpholin-4-yl-aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1N)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
 GQY  GQY  2-methoxy-4-morpholin-4-yl-aniline  ligand  31  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQY
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
 GQY  N1   N  NH2   0  -0.851   4.0154  -1.2456  -0.3349
 GQY  C4   C  CR6   0   0.351  -0.1133  -0.4069   0.0326
 GQY  C5   C  CR16  0  -0.377   0.3324  -1.7072  -0.1632
 GQY  C6   C  CR16  0  -0.313   1.6969  -1.9820  -0.2478
 GQY  C7   C  CR6   0   0.179   2.6566  -0.9861  -0.1755
 GQY  C8   C  CH2   0  -0.327  -2.4109  -1.1667   0.2822
 GQY  C10  C  CH2   0  -0.186  -3.3455   1.4157  -0.2840
 GQY  C1   C  CH3   0  -0.434   2.8115   2.6133   0.3158
 GQY  O1   O  O2    0  -0.479   3.1756   1.2709   0.0775
 GQY  C2   C  CR6   0   0.367   2.2008   0.3358   0.0093
 GQY  C3   C  CR16  0  -0.470   0.8507   0.6100   0.1284
 GQY  N2   N  NT    0  -0.519  -1.4712  -0.0691   0.1761
 GQY  C9   C  CH2   0  -0.183  -3.7705  -0.6382   0.7009
 GQY  O2   O  O2    0  -0.484  -4.2525   0.3403  -0.1918
 GQY  C11  C  CH2   0  -0.322  -1.9742   0.9524  -0.7344
 GQY  H1   H  HNH2  0   0.370   4.2615  -2.2038  -0.1385
 GQY  H2   H  HNH2  0   0.369   4.6212  -0.6246   0.1793
 GQY  H3   H  HCR6  0   0.258  -0.3612  -2.5314  -0.2529
 GQY  H4   H  HCR6  0   0.252   2.0159  -3.0081  -0.3911
 GQY  H5   H  HCH2  0   0.210  -2.5051  -1.7244  -0.6636
 GQY  H6   H  HCH2  0   0.251  -2.0712  -1.8723   1.0431
 GQY  H7   H  HCH2  0   0.239  -3.7519   2.1279  -1.0036
 GQY  H8   H  HCH2  0   0.203  -3.2553   1.9262   0.6855
 GQY  H9   H  HCH3  0   0.225   2.1667   3.0087  -0.4739
 GQY  H10  H  HCH3  0   0.226   2.3036   2.7349   1.2766
 GQY  H11  H  HCH3  0   0.259   3.7347   3.1876   0.3332
 GQY  H12  H  HCR6  0   0.277   0.5218   1.6231   0.3185
 GQY  H13  H  HCH2  0   0.239  -4.4948  -1.4536   0.7165
 GQY  H14  H  HCH2  0   0.202  -3.6989  -0.2275   1.7179
 GQY  H15  H  HCH2  0   0.215  -2.0304   0.5695  -1.7652
 GQY  H16  H  HCH2  0   0.253  -1.3073   1.8141  -0.7465

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
 GQY  C10  C11  single    1.516  0.020  1.516
 GQY  C10  O2   single    1.410  0.020  1.410
 GQY  C11  N2   single    1.458  0.020  1.458
 GQY  O2   C9   single    1.409  0.020  1.409
 GQY  C5   C6   aromatic  1.394  0.020  1.394
 GQY  C5   C4   aromatic  1.388  0.020  1.388
 GQY  N2   C4   single    1.407  0.020  1.407
 GQY  N2   C8   single    1.449  0.020  1.449
 GQY  C9   C8   single    1.518  0.020  1.518
 GQY  C6   C7   aromatic  1.385  0.020  1.385
 GQY  C4   C3   aromatic  1.404  0.020  1.404
 GQY  C7   N1   single    1.393  0.020  1.393
 GQY  C7   C2   aromatic  1.410  0.020  1.410
 GQY  C3   C2   aromatic  1.383  0.020  1.383
 GQY  C2   O1   single    1.353  0.020  1.353
 GQY  O1   C1   single    1.411  0.020  1.411
 GQY  N1   H1   single    0.890  0.020  1.040
 GQY  N1   H2   single    0.890  0.020  1.040
 GQY  C5   H3   single    0.930  0.020  1.080
 GQY  C6   H4   single    0.930  0.020  1.080
 GQY  C8   H5   single    0.970  0.020  1.090
 GQY  C8   H6   single    0.970  0.020  1.090
 GQY  C10  H7   single    0.970  0.020  1.090
 GQY  C10  H8   single    0.970  0.020  1.090
 GQY  C1   H9   single    0.970  0.020  1.090
 GQY  C1   H10  single    0.970  0.020  1.090
 GQY  C1   H11  single    0.970  0.020  1.090
 GQY  C3   H12  single    0.930  0.020  1.080
 GQY  C9   H13  single    0.970  0.020  1.090
 GQY  C9   H14  single    0.970  0.020  1.090
 GQY  C11  H15  single    0.970  0.020  1.090
 GQY  C11  H16  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
 GQY  H2   N1   H1   109.83  3.000
 GQY  H2   N1   C7   114.39  3.000
 GQY  H1   N1   C7   113.13  3.000
 GQY  N2   C4   C3   118.80  3.000
 GQY  C3   C4   C5   117.87  3.000
 GQY  N2   C4   C5   123.31  3.000
 GQY  H3   C5   C6   118.20  3.000
 GQY  H3   C5   C4   121.33  3.000
 GQY  C6   C5   C4   120.47  3.000
 GQY  H4   C6   C7   118.92  3.000
 GQY  H4   C6   C5   118.85  3.000
 GQY  C7   C6   C5   122.22  3.000
 GQY  C2   C7   C6   117.18  3.000
 GQY  C2   C7   N1   120.33  3.000
 GQY  C6   C7   N1   122.42  3.000
 GQY  H6   C8   H5   107.31  3.000
 GQY  H6   C8   C9   108.15  3.000
 GQY  H5   C8   C9   109.66  3.000
 GQY  H6   C8   N2   109.81  3.000
 GQY  H5   C8   N2   112.09  3.000
 GQY  C9   C8   N2   109.72  3.000
 GQY  H8   C10  H7   108.01  3.000
 GQY  H8   C10  C11  109.25  3.000
 GQY  H7   C10  C11  109.90  3.000
 GQY  H8   C10  O2   110.45  3.000
 GQY  H7   C10  O2   107.55  3.000
 GQY  C11  C10  O2   111.61  3.000
 GQY  H11  C1   H10  108.76  3.000
 GQY  H11  C1   H9   108.73  3.000
 GQY  H10  C1   H9   108.69  3.000
 GQY  H11  C1   O1   106.62  3.000
 GQY  H10  C1   O1   111.96  3.000
 GQY  H9   C1   O1   111.97  3.000
 GQY  C2   O1   C1   118.70  3.000
 GQY  C3   C2   O1   124.21  3.000
 GQY  O1   C2   C7   114.94  3.000
 GQY  C3   C2   C7   120.84  3.000
 GQY  H12  C3   C2   119.84  3.000
 GQY  H12  C3   C4   118.76  3.000
 GQY  C2   C3   C4   121.38  3.000
 GQY  C11  N2   C8   110.66  3.000
 GQY  C8   N2   C4   116.85  3.000
 GQY  C11  N2   C4   115.95  3.000
 GQY  H14  C9   H13  108.02  3.000
 GQY  H14  C9   O2   110.43  3.000
 GQY  H13  C9   O2   107.52  3.000
 GQY  H14  C9   C8   109.08  3.000
 GQY  H13  C9   C8   109.78  3.000
 GQY  O2   C9   C8   111.93  3.000
 GQY  C9   O2   C10  110.55  3.000
 GQY  H16  C11  H15  107.21  3.000
 GQY  H16  C11  N2   110.48  3.000
 GQY  H15  C11  N2   111.02  3.000
 GQY  H16  C11  C10  108.38  3.000
 GQY  H15  C11  C10  109.77  3.000
 GQY  N2   C11  C10  109.91  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
 GQY  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 GQY  CONST_02  C7   C2   C3   C4      0.00   0.0  0
 GQY  CONST_03  C2   C7   C6   C5      0.00   0.0  0
 GQY  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 GQY  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 GQY  CONST_06  C3   C2   C7   C6      0.00   0.0  0
 GQY  CONST_07  N2   C4   C5   C6    180.00   0.0  0
 GQY  CONST_08  N2   C4   C3   C2    180.00   0.0  0
 GQY  CONST_09  C5   C6   C7   N1    180.00   0.0  0
 GQY  CONST_10  C3   C2   C7   N1    180.00   0.0  0
 GQY  CONST_11  O1   C2   C3   C4    180.00   0.0  0
 GQY  CONST_12  O1   C2   C7   C6    180.00   0.0  0
 GQY  CONST_13  H4   C6   C5   C4    180.00   0.0  0
 GQY  CONST_14  H12  C3   C4   C5    180.00   0.0  0
 GQY  CONST_15  H3   C5   C6   C7    180.00   0.0  0
 GQY  Var_01    C10  C11  N2   C4   -168.33  30.0  1
 GQY  Var_02    C9   C8   N2   C4    168.93  30.0  1
 GQY  Var_03    C11  N2   C4   C5   -125.70  30.0  3
 GQY  Var_04    O2   C10  C11  N2    -56.79  30.0  1
 GQY  Var_05    O2   C9   C8   N2     56.93  30.0  1
 GQY  Var_06    C11  C10  O2   C9     57.91  30.0  1
 GQY  Var_07    H13  C9   O2   C10  -178.68  30.0  1
 GQY  Var_08    C3   C2   O1   C1      1.54  30.0  2
 GQY  Var_09    H9   C1   O1   C2    -61.26  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
 GQY  plan-1  N1   0.020
 GQY  plan-1  C4   0.020
 GQY  plan-1  C5   0.020
 GQY  plan-1  C6   0.020
 GQY  plan-1  C7   0.020
 GQY  plan-1  O1   0.020
 GQY  plan-1  C2   0.020
 GQY  plan-1  C3   0.020
 GQY  plan-1  N2   0.020
 GQY  plan-1  H3   0.020
 GQY  plan-1  H4   0.020
 GQY  plan-1  H12  0.020
 GQY  plan-2  N1   0.020
 GQY  plan-2  C7   0.020
 GQY  plan-2  H1   0.020
 GQY  plan-2  H2   0.020

