# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:06:38 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N
#
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
 RQX  RQX  2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione  ligand  40  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQX
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
 RQX  O2   O  O     0  -0.376   3.1369  -2.1684   0.9501
 RQX  C7   C  CR6   0   0.362   2.3768  -1.3476   0.4815
 RQX  C2   C  CR6   0  -0.107   1.1865  -1.7442  -0.2985
 RQX  C1   C  CH3   0  -0.729   0.9474  -3.2158  -0.4496
 RQX  C6   C  CR6   0   0.206   2.6685   0.1069   0.6933
 RQX  N    N  NH2   0  -0.817   3.7500   0.3809   1.4263
 RQX  C5   C  CR6   0   0.133   1.8389   1.0405   0.1591
 RQX  O3   O  O2    0  -0.489   2.0867   2.3632   0.3712
 RQX  C8   C  CH3   0  -0.412   2.7543   3.0139  -0.7051
 RQX  C4   C  CR6   0   0.359   0.7026   0.6622  -0.6490
 RQX  O1   O  O     0  -0.409  -0.0186   1.5024  -1.1634
 RQX  C3   C  CR6   0  -0.020   0.4152  -0.7959  -0.8568
 RQX  C9   C  CH2   0  -0.588  -0.8164  -1.1116  -1.6561
 RQX  C10  C  C1    0  -0.266  -2.0111  -1.1138  -0.7426
 RQX  C11  C  C     0   0.126  -3.0657  -0.2961  -0.7680
 RQX  C12  C  CH3   0  -0.723  -3.2837   0.7921  -1.7760
 RQX  C13  C  CH2   0  -0.480  -4.1379  -0.4154   0.2834
 RQX  C14  C  CH2   0  -0.421  -4.1224   0.7407   1.2864
 RQX  C15  C  CH3   0  -0.663  -5.2378   0.6325   2.3161
 RQX  H1   H  HCH3  0   0.259   1.3484  -3.7747   0.3928
 RQX  H2   H  HCH3  0   0.254  -0.1125  -3.4478  -0.5252
 RQX  H3   H  HCH3  0   0.262   1.4328  -3.5965  -1.3509
 RQX  H4   H  HNH2  0   0.407   4.3202  -0.3618   1.7923
 RQX  H5   H  HNH2  0   0.409   4.0116   1.3277   1.6370
 RQX  H6   H  HCH3  0   0.227   2.1247   3.0753  -1.5943
 RQX  H7   H  HCH3  0   0.239   2.9908   4.0234  -0.3737
 RQX  H8   H  HCH3  0   0.219   3.6851   2.5042  -0.9671
 RQX  H9   H  HCH2  0   0.274  -0.9287  -0.3855  -2.4574
 RQX  H10  H  HCH2  0   0.268  -0.7068  -2.0891  -2.1292
 RQX  H11  H  H     0   0.232  -1.9729  -1.8659   0.0424
 RQX  H12  H  HCH3  0   0.230  -4.2718   0.6888  -2.2308
 RQX  H13  H  HCH3  0   0.239  -3.2646   1.7750  -1.3004
 RQX  H14  H  HCH3  0   0.242  -2.5468   0.8061  -2.5749
 RQX  H15  H  HCH2  0   0.220  -5.1218  -0.4500  -0.1990
 RQX  H16  H  HCH2  0   0.228  -4.0262  -1.3570   0.8288
 RQX  H17  H  HCH2  0   0.219  -3.1518   0.7589   1.7900
 RQX  H18  H  HCH2  0   0.220  -4.2106   1.6934   0.7582
 RQX  H19  H  HCH3  0   0.217  -5.1578  -0.2899   2.8944
 RQX  H20  H  HCH3  0   0.228  -5.2117   1.4664   3.0180
 RQX  H21  H  HCH3  0   0.218  -6.2182   0.6345   1.8361

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
 RQX  C8   O3   single  1.424  0.020  1.424
 RQX  O3   C5   single  1.362  0.020  1.362
 RQX  C5   C6   double  1.358  0.020  1.358
 RQX  C5   C4   single  1.445  0.020  1.445
 RQX  O1   C4   double  1.221  0.020  1.221
 RQX  N    C6   single  1.335  0.020  1.335
 RQX  C15  C14  single  1.522  0.020  1.522
 RQX  C6   C7   single  1.499  0.020  1.499
 RQX  C4   C3   single  1.501  0.020  1.501
 RQX  C13  C14  single  1.531  0.020  1.531
 RQX  C13  C11  single  1.506  0.020  1.506
 RQX  C7   O2   double  1.213  0.020  1.213
 RQX  C7   C2   single  1.477  0.020  1.477
 RQX  C11  C10  double  1.335  0.020  1.335
 RQX  C11  C12  single  1.499  0.020  1.499
 RQX  C3   C2   double  1.344  0.020  1.344
 RQX  C3   C9   single  1.502  0.020  1.502
 RQX  C10  C9   single  1.504  0.020  1.504
 RQX  C2   C1   single  1.499  0.020  1.499
 RQX  C1   H1   single  0.970  0.020  1.090
 RQX  C1   H2   single  0.970  0.020  1.090
 RQX  C1   H3   single  0.970  0.020  1.090
 RQX  N    H4   single  0.860  0.020  1.020
 RQX  N    H5   single  0.860  0.020  1.020
 RQX  C8   H6   single  0.970  0.020  1.090
 RQX  C8   H7   single  0.970  0.020  1.090
 RQX  C8   H8   single  0.970  0.020  1.090
 RQX  C9   H9   single  0.970  0.020  1.090
 RQX  C9   H10  single  0.970  0.020  1.090
 RQX  C10  H11  single  0.930  0.020  1.080
 RQX  C12  H12  single  0.970  0.020  1.090
 RQX  C12  H13  single  0.970  0.020  1.090
 RQX  C12  H14  single  0.970  0.020  1.090
 RQX  C13  H15  single  0.970  0.020  1.090
 RQX  C13  H16  single  0.970  0.020  1.090
 RQX  C14  H17  single  0.970  0.020  1.090
 RQX  C14  H18  single  0.970  0.020  1.090
 RQX  C15  H19  single  0.970  0.020  1.090
 RQX  C15  H20  single  0.970  0.020  1.090
 RQX  C15  H21  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
 RQX  C6   C7   C2   119.47  3.000
 RQX  C2   C7   O2   121.82  3.000
 RQX  C6   C7   O2   118.70  3.000
 RQX  C3   C2   C1   124.02  3.000
 RQX  C1   C2   C7   116.45  3.000
 RQX  C3   C2   C7   119.50  3.000
 RQX  H3   C1   H2   107.54  3.000
 RQX  H3   C1   H1   107.23  3.000
 RQX  H2   C1   H1   107.67  3.000
 RQX  H3   C1   C2   110.77  3.000
 RQX  H2   C1   C2   111.84  3.000
 RQX  H1   C1   C2   111.57  3.000
 RQX  C5   C6   N    124.72  3.000
 RQX  N    C6   C7   115.75  3.000
 RQX  C5   C6   C7   119.52  3.000
 RQX  H5   N    H4   118.17  3.000
 RQX  H5   N    C6   121.30  3.000
 RQX  H4   N    C6   120.52  3.000
 RQX  C4   C5   O3   118.97  3.000
 RQX  C4   C5   C6   121.35  3.000
 RQX  O3   C5   C6   119.67  3.000
 RQX  C8   O3   C5   114.28  3.000
 RQX  H8   C8   H7   108.69  3.000
 RQX  H8   C8   H6   108.80  3.000
 RQX  H7   C8   H6   108.74  3.000
 RQX  H8   C8   O3   111.55  3.000
 RQX  H7   C8   O3   107.19  3.000
 RQX  H6   C8   O3   111.79  3.000
 RQX  C3   C4   O1   119.82  3.000
 RQX  C3   C4   C5   118.85  3.000
 RQX  O1   C4   C5   121.33  3.000
 RQX  C9   C3   C4   115.79  3.000
 RQX  C9   C3   C2   122.92  3.000
 RQX  C4   C3   C2   121.21  3.000
 RQX  H10  C9   H9   106.80  3.000
 RQX  H10  C9   C10  109.99  3.000
 RQX  H9   C9   C10  111.50  3.000
 RQX  H10  C9   C3   109.67  3.000
 RQX  H9   C9   C3   109.67  3.000
 RQX  C10  C9   C3   109.18  3.000
 RQX  H11  C10  C11  117.71  3.000
 RQX  H11  C10  C9   114.30  3.000
 RQX  C11  C10  C9   127.97  3.000
 RQX  C13  C11  C12  115.04  3.000
 RQX  C12  C11  C10  124.91  3.000
 RQX  C13  C11  C10  120.04  3.000
 RQX  H14  C12  H13  107.25  3.000
 RQX  H14  C12  H12  107.97  3.000
 RQX  H13  C12  H12  106.38  3.000
 RQX  H14  C12  C11  113.89  3.000
 RQX  H13  C12  C11  110.97  3.000
 RQX  H12  C12  C11  110.04  3.000
 RQX  H16  C13  H15  106.49  3.000
 RQX  H16  C13  C14  108.81  3.000
 RQX  H15  C13  C14  108.74  3.000
 RQX  H16  C13  C11  110.09  3.000
 RQX  H15  C13  C11  109.52  3.000
 RQX  C14  C13  C11  112.97  3.000
 RQX  H18  C14  H17  106.24  3.000
 RQX  H18  C14  C15  109.26  3.000
 RQX  H17  C14  C15  109.88  3.000
 RQX  H18  C14  C13  109.93  3.000
 RQX  H17  C14  C13  108.87  3.000
 RQX  C15  C14  C13  112.47  3.000
 RQX  H21  C15  H20  107.64  3.000
 RQX  H21  C15  H19  107.47  3.000
 RQX  H20  C15  H19  107.67  3.000
 RQX  H21  C15  C14  111.13  3.000
 RQX  H20  C15  C14  111.32  3.000
 RQX  H19  C15  C14  111.40  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
 RQX  Var_01  C10  C9   C3   C2     91.74  30.0  3
 RQX  Var_02  H4   N    C6   C7      0.62  30.0  2
 RQX  Var_03  H1   C1   C2   C7     28.48  30.0  3
 RQX  Var_04  C11  C10  C9   C3    116.07  30.0  1
 RQX  Var_05  H6   C8   O3   C5     67.07  30.0  3
 RQX  Var_06  C13  C11  C10  C9   -176.95   0.0  2
 RQX  Var_07  C14  C13  C11  C10   108.04  30.0  2
 RQX  Var_08  C15  C14  C13  C11   178.15  30.0  3
 RQX  Var_09  H12  C12  C11  C10   127.46  30.0  3
 RQX  Var_10  H19  C15  C14  C13    60.03  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
 RQX  plan-1  O2   0.020
 RQX  plan-1  C7   0.020
 RQX  plan-1  C2   0.020
 RQX  plan-1  C1   0.020
 RQX  plan-1  C6   0.020
 RQX  plan-1  N    0.020
 RQX  plan-1  C5   0.020
 RQX  plan-1  O3   0.020
 RQX  plan-1  C4   0.020
 RQX  plan-1  O1   0.020
 RQX  plan-1  C3   0.020
 RQX  plan-1  C9   0.020
 RQX  plan-2  C9   0.020
 RQX  plan-2  C10  0.020
 RQX  plan-2  C11  0.020
 RQX  plan-2  C12  0.020
 RQX  plan-2  C13  0.020
 RQX  plan-2  H11  0.020

