# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:01:15 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13
#
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
 HJJ  HJJ  4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one  ligand  47  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HJJ
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
 HJJ  C10   C  CR6   0   0.295   1.5539  -0.4297  -0.1268
 HJJ  C13   C  CR16  0  -0.474   3.1229   2.8931  -0.6306
 HJJ  C17   C  CR66  0   0.386   3.8767   0.2395  -0.3537
 HJJ  C20   C  CR56  0  -0.058   1.9855  -1.7412   0.0048
 HJJ  C21   C  CR15  0  -0.366   1.3428  -3.0138   0.1869
 HJJ  C22   C  CR15  0   0.023   2.3381  -3.9174   0.2259
 HJJ  C24   C  CH3   0  -0.728  -2.7285  -1.5162   2.2284
 HJJ  C01   C  CH3   0  -0.720  -5.9468   1.2040  -2.2077
 HJJ  C02   C  C     0   0.083  -6.7740   0.8159  -1.0185
 HJJ  C03   C  C1    0  -0.256  -6.3304   0.0965   0.0158
 HJJ  C04   C  CH2   0  -0.494  -4.9557  -0.4597   0.2217
 HJJ  C05   C  CH2   0  -0.482  -4.1685   0.3413   1.2720
 HJJ  C06   C  C     0   0.130  -2.7846  -0.2023   1.5095
 HJJ  C07   C  C1    0  -0.321  -1.7231   0.4863   1.0795
 HJJ  C08   C  CH2   0  -0.236  -0.2915   0.1101   1.2258
 HJJ  C11   C  CR66  0  -0.134   2.5097   0.5773  -0.3080
 HJJ  C12   C  CR16  0  -0.108   2.1680   1.9612  -0.4672
 HJJ  C14   C  CR6   0   0.545   4.5229   2.5278  -0.6582
 HJJ  C18   C  CR16  0  -0.437   4.3385  -1.0577  -0.2275
 HJJ  C19   C  CR56  0   0.381   3.3575  -2.0150  -0.0541
 HJJ  C25   C  CH3   0  -0.704  -8.1922   1.3073  -1.0634
 HJJ  O09   O  O2    0  -0.479   0.2384  -0.1284  -0.0960
 HJJ  O15   O  O     0  -0.431   5.4523   3.2833  -0.7929
 HJJ  O16   O  O     0  -0.470   4.8103   1.2068  -0.5239
 HJJ  O23   O  O     0  -0.432   3.5639  -3.3356   0.0831
 HJJ  H131  H  HCR6  0   0.292   2.8840   3.9398  -0.7514
 HJJ  H211  H  HCR5  0   0.271   0.2886  -3.2197   0.2704
 HJJ  H221  H  HCR5  0   0.297   2.3374  -4.9889   0.3438
 HJJ  H243  H  HCH3  0   0.247  -3.2895  -2.2796   1.6860
 HJJ  H242  H  HCH3  0   0.241  -1.7210  -1.8981   2.3765
 HJJ  H241  H  HCH3  0   0.246  -3.1967  -1.4272   3.2115
 HJJ  H012  H  HCH3  0   0.238  -4.9100   0.8810  -2.1442
 HJJ  H011  H  HCH3  0   0.235  -6.3714   0.7893  -3.1254
 HJJ  H013  H  HCH3  0   0.235  -5.9482   2.2899  -2.3320
 HJJ  H031  H  H     0   0.222  -7.0306  -0.0996   0.8251
 HJJ  H042  H  HCH2  0   0.236  -5.0461  -1.4999   0.5466
 HJJ  H041  H  HCH2  0   0.238  -4.3844  -0.4783  -0.7080
 HJJ  H051  H  HCH2  0   0.241  -4.1077   1.3814   0.9445
 HJJ  H052  H  HCH2  0   0.236  -4.7282   0.3403   2.2134
 HJJ  H071  H  H     0   0.241  -1.8992   1.4330   0.5755
 HJJ  H082  H  HCH2  0   0.241   0.2724   0.9267   1.6903
 HJJ  H081  H  HCH2  0   0.245  -0.1488  -0.7774   1.8464
 HJJ  H121  H  HCR6  0   0.290   1.1261   2.2539  -0.4617
 HJJ  H181  H  HCR6  0   0.297   5.3929  -1.2954  -0.2659
 HJJ  H253  H  HCH3  0   0.230  -8.7070   0.9346  -1.9531
 HJJ  H252  H  HCH3  0   0.235  -8.7628   0.9954  -0.1888
 HJJ  H251  H  HCH3  0   0.231  -8.2284   2.3984  -1.1207

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
 HJJ  C25  C02   single    1.502  0.020  1.502
 HJJ  C02  C01   single    1.500  0.020  1.500
 HJJ  C02  C03   double    1.336  0.020  1.336
 HJJ  C03  C04   single    1.497  0.020  1.497
 HJJ  C04  C05   single    1.538  0.020  1.538
 HJJ  C05  C06   single    1.506  0.020  1.506
 HJJ  C24  C06   single    1.499  0.020  1.499
 HJJ  C06  C07   double    1.336  0.020  1.336
 HJJ  C07  C08   single    1.487  0.020  1.487
 HJJ  C08  O09   single    1.444  0.020  1.444
 HJJ  O09  C10   single    1.350  0.020  1.350
 HJJ  C10  C20   aromatic  1.387  0.020  1.387
 HJJ  C10  C11   aromatic  1.400  0.020  1.400
 HJJ  C12  C11   single    1.434  0.020  1.434
 HJJ  C12  C13   double    1.344  0.020  1.344
 HJJ  C21  C20   aromatic  1.437  0.020  1.437
 HJJ  C21  C22   aromatic  1.345  0.020  1.345
 HJJ  C20  C19   aromatic  1.400  0.020  1.400
 HJJ  C11  C17   aromatic  1.409  0.020  1.409
 HJJ  C13  C14   single    1.447  0.020  1.447
 HJJ  C22  O23   aromatic  1.364  0.020  1.364
 HJJ  C19  O23   aromatic  1.344  0.020  1.344
 HJJ  C19  C18   aromatic  1.382  0.020  1.382
 HJJ  C17  C18   aromatic  1.383  0.020  1.383
 HJJ  C17  O16   single    1.355  0.020  1.355
 HJJ  C14  O16   single    1.359  0.020  1.359
 HJJ  C14  O15   double    1.205  0.020  1.205
 HJJ  C13  H131  single    0.930  0.020  1.080
 HJJ  C21  H211  single    0.930  0.020  1.080
 HJJ  C22  H221  single    0.930  0.020  1.080
 HJJ  C24  H243  single    0.970  0.020  1.090
 HJJ  C24  H242  single    0.970  0.020  1.090
 HJJ  C24  H241  single    0.970  0.020  1.090
 HJJ  C01  H012  single    0.970  0.020  1.090
 HJJ  C01  H011  single    0.970  0.020  1.090
 HJJ  C01  H013  single    0.970  0.020  1.090
 HJJ  C03  H031  single    0.930  0.020  1.080
 HJJ  C04  H042  single    0.970  0.020  1.090
 HJJ  C04  H041  single    0.970  0.020  1.090
 HJJ  C05  H051  single    0.970  0.020  1.090
 HJJ  C05  H052  single    0.970  0.020  1.090
 HJJ  C07  H071  single    0.930  0.020  1.080
 HJJ  C08  H082  single    0.970  0.020  1.090
 HJJ  C08  H081  single    0.970  0.020  1.090
 HJJ  C12  H121  single    0.930  0.020  1.080
 HJJ  C18  H181  single    0.930  0.020  1.080
 HJJ  C25  H253  single    0.970  0.020  1.090
 HJJ  C25  H252  single    0.970  0.020  1.090
 HJJ  C25  H251  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
 HJJ  O09   C10  C11   120.51  3.000
 HJJ  C11   C10  C20   118.68  3.000
 HJJ  O09   C10  C20   120.81  3.000
 HJJ  H131  C13  C14   117.15  3.000
 HJJ  H131  C13  C12   121.88  3.000
 HJJ  C14   C13  C12   120.97  3.000
 HJJ  O16   C17  C18   116.81  3.000
 HJJ  O16   C17  C11   120.10  3.000
 HJJ  C18   C17  C11   123.09  3.000
 HJJ  C19   C20  C21   105.68  3.000
 HJJ  C19   C20  C10   119.06  3.000
 HJJ  C21   C20  C10   135.25  3.000
 HJJ  H211  C21  C22   126.41  3.000
 HJJ  H211  C21  C20   128.07  3.000
 HJJ  C22   C21  C20   105.53  3.000
 HJJ  H221  C22  O23   115.84  3.000
 HJJ  H221  C22  C21   132.11  3.000
 HJJ  O23   C22  C21   112.05  3.000
 HJJ  H241  C24  H242  107.64  3.000
 HJJ  H241  C24  H243  106.49  3.000
 HJJ  H242  C24  H243  107.34  3.000
 HJJ  H241  C24  C06   110.13  3.000
 HJJ  H242  C24  C06   114.07  3.000
 HJJ  H243  C24  C06   110.83  3.000
 HJJ  H013  C01  H011  106.32  3.000
 HJJ  H013  C01  H012  107.63  3.000
 HJJ  H011  C01  H012  107.86  3.000
 HJJ  H013  C01  C02   110.28  3.000
 HJJ  H011  C01  C02   110.69  3.000
 HJJ  H012  C01  C02   113.74  3.000
 HJJ  C25   C02  C03   120.87  3.000
 HJJ  C03   C02  C01   124.77  3.000
 HJJ  C25   C02  C01   114.36  3.000
 HJJ  H031  C03  C04   114.94  3.000
 HJJ  H031  C03  C02   117.34  3.000
 HJJ  C04   C03  C02   127.70  3.000
 HJJ  H041  C04  H042  106.27  3.000
 HJJ  H041  C04  C05   108.83  3.000
 HJJ  H042  C04  C05   109.57  3.000
 HJJ  H041  C04  C03   111.70  3.000
 HJJ  H042  C04  C03   108.56  3.000
 HJJ  C05   C04  C03   111.75  3.000
 HJJ  H052  C05  H051  106.69  3.000
 HJJ  H052  C05  C06   109.50  3.000
 HJJ  H051  C05  C06   109.88  3.000
 HJJ  H052  C05  C04   108.96  3.000
 HJJ  H051  C05  C04   108.65  3.000
 HJJ  C06   C05  C04   112.96  3.000
 HJJ  C07   C06  C05   119.56  3.000
 HJJ  C07   C06  C24   125.19  3.000
 HJJ  C05   C06  C24   115.25  3.000
 HJJ  H071  C07  C08   114.96  3.000
 HJJ  H071  C07  C06   117.99  3.000
 HJJ  C08   C07  C06   127.05  3.000
 HJJ  H081  C08  H082  107.30  3.000
 HJJ  H081  C08  O09   109.75  3.000
 HJJ  H082  C08  O09   108.80  3.000
 HJJ  H081  C08  C07   112.77  3.000
 HJJ  H082  C08  C07   110.40  3.000
 HJJ  O09   C08  C07   107.75  3.000
 HJJ  C12   C11  C17   117.31  3.000
 HJJ  C17   C11  C10   119.61  3.000
 HJJ  C12   C11  C10   123.07  3.000
 HJJ  H121  C12  C11   119.32  3.000
 HJJ  H121  C12  C13   119.80  3.000
 HJJ  C11   C12  C13   120.88  3.000
 HJJ  O16   C14  O15   117.23  3.000
 HJJ  O15   C14  C13   126.14  3.000
 HJJ  O16   C14  C13   116.63  3.000
 HJJ  H181  C18  C19   122.98  3.000
 HJJ  H181  C18  C17   121.91  3.000
 HJJ  C19   C18  C17   115.11  3.000
 HJJ  O23   C19  C18   125.79  3.000
 HJJ  C18   C19  C20   124.44  3.000
 HJJ  O23   C19  C20   109.78  3.000
 HJJ  H251  C25  H252  108.08  3.000
 HJJ  H251  C25  H253  106.38  3.000
 HJJ  H252  C25  H253  107.99  3.000
 HJJ  H251  C25  C02   111.07  3.000
 HJJ  H252  C25  C02   112.13  3.000
 HJJ  H253  C25  C02   110.95  3.000
 HJJ  C08   O09  C10   114.54  3.000
 HJJ  C14   O16  C17   124.11  3.000
 HJJ  C19   O23  C22   106.96  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
 HJJ  CONST_01  C22   C21  C20  C10   180.00   0.0  0
 HJJ  CONST_02  O23   C19  C20  C10   180.00   0.0  0
 HJJ  CONST_03  C18   C19  C20  C10     0.00   0.0  0
 HJJ  CONST_04  C18   C17  C11  C10     0.00   0.0  0
 HJJ  CONST_05  C20   C10  C11  C17     0.00   0.0  0
 HJJ  CONST_06  C20   C19  C18  C17     0.00   0.0  0
 HJJ  CONST_07  O23   C19  C18  C17   180.00   0.0  0
 HJJ  CONST_08  O23   C22  C21  C20     0.00   0.0  0
 HJJ  CONST_09  C22   O23  C19  C20     0.00   0.0  0
 HJJ  CONST_10  C11   C10  C20  C21   180.00   0.0  0
 HJJ  CONST_11  O23   C19  C20  C21     0.00   0.0  0
 HJJ  CONST_12  C18   C19  C20  C21   180.00   0.0  0
 HJJ  CONST_13  C19   O23  C22  C21     0.00   0.0  0
 HJJ  CONST_14  C19   C20  C21  C22     0.00   0.0  0
 HJJ  CONST_15  C18   C19  O23  C22   180.00   0.0  0
 HJJ  CONST_16  C19   C20  C10  C11     0.00   0.0  0
 HJJ  CONST_17  C19   C18  C17  C11     0.00   0.0  0
 HJJ  CONST_18  O09   C10  C11  C17   180.00   0.0  0
 HJJ  CONST_19  O09   C10  C20  C21     0.00   0.0  0
 HJJ  CONST_20  O09   C10  C11  C12     0.00   0.0  0
 HJJ  CONST_21  O09   C10  C20  C19   180.00   0.0  0
 HJJ  CONST_22  H211  C21  C20  C10     0.00   0.0  0
 HJJ  CONST_23  H221  C22  C21  C20   180.00   0.0  0
 HJJ  CONST_24  H181  C18  C19  C20   180.00   0.0  0
 HJJ  Var_01    C13   C12  C11  C10   179.61  30.0  1
 HJJ  Var_02    C14   C13  C12  C11     0.34  30.0  1
 HJJ  Var_03    O16   C14  C13  C12     0.59  30.0  1
 HJJ  Var_04    C18   C17  O16  C14  -179.74  30.0  1
 HJJ  Var_05    O15   C14  O16  C17   179.43  30.0  1
 HJJ  Var_06    C11   C10  O09  C08   -92.87  30.0  2
 HJJ  Var_07    C07   C08  O09  C10   177.47  30.0  2
 HJJ  Var_08    C08   C07  C06  C24    -0.41   0.0  2
 HJJ  Var_09    C04   C03  C02  C01     0.38   0.0  2
 HJJ  Var_10    C04   C05  C06  C24   -70.62  30.0  3
 HJJ  Var_11    C05   C04  C03  C02   105.13  30.0  3
 HJJ  Var_12    C06   C05  C04  C03   179.50  30.0  3
 HJJ  Var_13    O09   C08  C07  C06   114.67  30.0  3
 HJJ  Var_14    H253  C25  C02  C01    58.48  30.0  3
 HJJ  Var_15    H012  C01  C02  C03    -2.55  30.0  3
 HJJ  Var_16    H243  C24  C06  C05    57.85  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
 HJJ  plan-1  C13   0.020
 HJJ  plan-1  C14   0.020
 HJJ  plan-1  O15   0.020
 HJJ  plan-1  O16   0.020
 HJJ  plan-2  C10   0.020
 HJJ  plan-2  C17   0.020
 HJJ  plan-2  C20   0.020
 HJJ  plan-2  C21   0.020
 HJJ  plan-2  C22   0.020
 HJJ  plan-2  C11   0.020
 HJJ  plan-2  C12   0.020
 HJJ  plan-2  C18   0.020
 HJJ  plan-2  C19   0.020
 HJJ  plan-2  O09   0.020
 HJJ  plan-2  O16   0.020
 HJJ  plan-2  O23   0.020
 HJJ  plan-2  H211  0.020
 HJJ  plan-2  H221  0.020
 HJJ  plan-2  H181  0.020
 HJJ  plan-3  C01   0.020
 HJJ  plan-3  C02   0.020
 HJJ  plan-3  C03   0.020
 HJJ  plan-3  C04   0.020
 HJJ  plan-3  C25   0.020
 HJJ  plan-3  H031  0.020
 HJJ  plan-4  C24   0.020
 HJJ  plan-4  C05   0.020
 HJJ  plan-4  C06   0.020
 HJJ  plan-4  C07   0.020
 HJJ  plan-4  C08   0.020
 HJJ  plan-4  H071  0.020

