# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:17:21 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12
#
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
 2IW  2IW  4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide  ligand  53  32  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2IW
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
 2IW  C1    C  CR15  0  -0.401  -5.8009  -0.5817  -1.0027
 2IW  N1    N  NR5   0  -0.651  -3.5366  -0.3211  -0.4776
 2IW  O1    O  O     0  -0.410  -4.3581   1.0077  -2.1537
 2IW  C2    C  CH1   0  -0.275  -6.9237   0.3109  -0.3865
 2IW  N2    N  N     0  -0.469   4.2179  -1.1977   0.4891
 2IW  O2    O  O     0  -0.411  -3.2829  -1.8110   1.2444
 2IW  C3    C  CR15  0  -0.402  -5.4387  -1.5318   0.1449
 2IW  N3    N  NH1   0  -0.752   2.7596   0.8520  -0.2448
 2IW  O3    O  O     0  -0.456   1.9443   2.9110  -0.7621
 2IW  C4    C  CR5   0   0.575  -4.5303   0.1516  -1.3250
 2IW  C5    C  CR5   0   0.575  -3.9800  -1.2922   0.4111
 2IW  C6    C  CH1   0  -0.277  -6.3915  -1.0807   1.2974
 2IW  C7    C  C1    0  -0.228  -6.2752   1.1368   0.7024
 2IW  C8    C  CH2   0  -0.420  -7.6390  -0.7526   0.4620
 2IW  C9    C  C1    0  -0.223  -5.9594   0.3109   1.7011
 2IW  C10   C  CR6   0   0.346   4.1332   1.0588  -0.2370
 2IW  C11   C  C     0   0.533   1.7662   1.7300  -0.5200
 2IW  C12   C  CR16  0  -0.399   6.2995  -2.2799   0.9342
 2IW  C13   C  CR6   0   0.198   7.0274  -1.1639   0.6102
 2IW  C14   C  CR66  0   0.053   6.3120  -0.0020   0.2045
 2IW  C15   C  CR66  0   0.143   4.9017  -0.0798   0.1636
 2IW  C16   C  CR16  0  -0.052   4.8961  -2.2504   0.8587
 2IW  C17   C  CR16  0  -0.349   6.9441   1.2094  -0.1544
 2IW  C18   C  CR16  0  -0.237   6.1865   2.2822  -0.5353
 2IW  C19   C  CR16  0  -0.336   4.7809   2.2224  -0.5806
 2IW  C20   C  CH3   0  -0.747   8.5207  -1.1617   0.6816
 2IW  C21   C  CR16  0  -0.271  -0.6733   1.9863  -0.1755
 2IW  C22   C  CR16  0  -0.252  -1.9690   1.5014  -0.1527
 2IW  C23   C  CR6   0   0.338  -2.2120   0.1749  -0.4834
 2IW  C24   C  CR16  0  -0.254  -1.1647  -0.6671  -0.8258
 2IW  C25   C  CR16  0  -0.298   0.1331  -0.1831  -0.8227
 2IW  C26   C  CR6   0  -0.035   0.3906   1.1461  -0.4952
 2IW  H1    H  HCR5  0   0.325  -6.1617  -1.0957  -1.8951
 2IW  H2    H  HCH1  0   0.260  -7.5109   0.8512  -1.1248
 2IW  H3    H  HCR5  0   0.326  -5.5981  -2.5840  -0.0972
 2IW  HN3   H  HNH1  0   0.419   2.5134  -0.0832   0.0579
 2IW  H6    H  HCH1  0   0.260  -6.4914  -1.8125   2.0953
 2IW  H7    H  H     0   0.261  -6.0330   2.1880   0.6222
 2IW  H8    H  HCH2  0   0.261  -8.4527  -0.3395   1.0588
 2IW  H8A   H  HCH2  0   0.248  -8.0092  -1.5993  -0.1208
 2IW  H9    H  H     0   0.261  -5.4089   0.5542   2.5997
 2IW  H12   H  HCR6  0   0.268   6.7922  -3.1892   1.2520
 2IW  H16   H  HCR6  0   0.270   4.3266  -3.1363   1.1175
 2IW  H17   H  HCR6  0   0.262   8.0222   1.2903  -0.1295
 2IW  H18   H  HCR6  0   0.265   6.6694   3.2100  -0.8124
 2IW  H19   H  HCR6  0   0.285   4.2302   3.0962  -0.8867
 2IW  H20   H  HCH3  0   0.259   8.9631  -0.9309  -0.2886
 2IW  H20A  H  HCH3  0   0.259   8.8810  -0.4086   1.3841
 2IW  H20B  H  HCH3  0   0.263   8.8982  -2.1299   1.0038
 2IW  H21   H  HCR6  0   0.272  -0.4900   3.0231   0.0717
 2IW  H22   H  HCR6  0   0.273  -2.7856   2.1542   0.1260
 2IW  H24   H  HCR6  0   0.281  -1.3587  -1.6926  -1.1092
 2IW  H25   H  HCR6  0   0.268   0.9306  -0.8529  -1.1180

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
 2IW  C1   C2    single    1.561  0.020  1.561
 2IW  C1   C3    single    1.533  0.020  1.533
 2IW  C1   C4    single    1.502  0.020  1.502
 2IW  N1   C4    single    1.389  0.020  1.389
 2IW  N1   C5    single    1.389  0.020  1.389
 2IW  N1   C23   single    1.414  0.020  1.414
 2IW  O1   C4    double    1.204  0.020  1.204
 2IW  C2   C7    single    1.513  0.020  1.513
 2IW  C2   C8    single    1.537  0.020  1.537
 2IW  N2   C15   aromatic  1.350  0.020  1.350
 2IW  N2   C16   aromatic  1.306  0.020  1.306
 2IW  O2   C5    double    1.204  0.020  1.204
 2IW  C3   C5    single    1.502  0.020  1.502
 2IW  C3   C6    single    1.562  0.020  1.562
 2IW  N3   C10   single    1.389  0.020  1.389
 2IW  N3   C11   single    1.354  0.020  1.354
 2IW  O3   C11   double    1.219  0.020  1.219
 2IW  C6   C8    single    1.537  0.020  1.537
 2IW  C6   C9    single    1.512  0.020  1.512
 2IW  C7   C9    double    1.334  0.020  1.334
 2IW  C10  C15   aromatic  1.431  0.020  1.431
 2IW  C10  C19   aromatic  1.375  0.020  1.375
 2IW  C11  C26   single    1.495  0.020  1.495
 2IW  C12  C13   aromatic  1.371  0.020  1.371
 2IW  C12  C16   aromatic  1.406  0.020  1.406
 2IW  C13  C14   aromatic  1.424  0.020  1.424
 2IW  C13  C20   single    1.495  0.020  1.495
 2IW  C14  C15   aromatic  1.413  0.020  1.413
 2IW  C14  C17   aromatic  1.413  0.020  1.413
 2IW  C17  C18   aromatic  1.367  0.020  1.367
 2IW  C18  C19   aromatic  1.408  0.020  1.408
 2IW  C21  C22   aromatic  1.384  0.020  1.384
 2IW  C21  C26   aromatic  1.393  0.020  1.393
 2IW  C22  C23   aromatic  1.388  0.020  1.388
 2IW  C23  C24   aromatic  1.387  0.020  1.387
 2IW  C24  C25   aromatic  1.385  0.020  1.385
 2IW  C25  C26   aromatic  1.393  0.020  1.393
 2IW  C1   H1    single    0.970  0.020  1.090
 2IW  C2   H2    single    0.970  0.020  1.090
 2IW  C3   H3    single    0.970  0.020  1.090
 2IW  N3   HN3   single    0.860  0.020  1.020
 2IW  C6   H6    single    0.970  0.020  1.090
 2IW  C7   H7    single    0.930  0.020  1.080
 2IW  C8   H8    single    0.970  0.020  1.090
 2IW  C8   H8A   single    0.970  0.020  1.090
 2IW  C9   H9    single    0.930  0.020  1.080
 2IW  C12  H12   single    0.930  0.020  1.080
 2IW  C16  H16   single    0.930  0.020  1.080
 2IW  C17  H17   single    0.930  0.020  1.080
 2IW  C18  H18   single    0.930  0.020  1.080
 2IW  C19  H19   single    0.930  0.020  1.080
 2IW  C20  H20   single    0.970  0.020  1.090
 2IW  C20  H20A  single    0.970  0.020  1.090
 2IW  C20  H20B  single    0.970  0.020  1.090
 2IW  C21  H21   single    0.930  0.020  1.080
 2IW  C22  H22   single    0.930  0.020  1.080
 2IW  C24  H24   single    0.930  0.020  1.080
 2IW  C25  H25   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
 2IW  H1    C1   C4    109.53  3.000
 2IW  H1    C1   C3    113.47  3.000
 2IW  C4    C1   C3    105.27  3.000
 2IW  H1    C1   C2    110.75  3.000
 2IW  C4    C1   C2    114.46  3.000
 2IW  C3    C1   C2    103.22  3.000
 2IW  C23   N1   C5    123.14  3.000
 2IW  C23   N1   C4    123.24  3.000
 2IW  C5    N1   C4    113.57  3.000
 2IW  H2    C2   C8    117.86  3.000
 2IW  H2    C2   C7    116.68  3.000
 2IW  C8    C2   C7    100.36  3.000
 2IW  H2    C2   C1    113.86  3.000
 2IW  C8    C2   C1     99.03  3.000
 2IW  C7    C2   C1    106.74  3.000
 2IW  C16   N2   C15   118.21  3.000
 2IW  H3    C3   C6    110.67  3.000
 2IW  H3    C3   C5    109.57  3.000
 2IW  C6    C3   C5    114.56  3.000
 2IW  H3    C3   C1    113.38  3.000
 2IW  C6    C3   C1    103.25  3.000
 2IW  C5    C3   C1    105.26  3.000
 2IW  HN3   N3   C11   118.74  3.000
 2IW  HN3   N3   C10   112.09  3.000
 2IW  C11   N3   C10   129.06  3.000
 2IW  O1    C4   N1    124.03  3.000
 2IW  O1    C4   C1    128.01  3.000
 2IW  N1    C4   C1    107.95  3.000
 2IW  C3    C5   O2    128.04  3.000
 2IW  C3    C5   N1    107.95  3.000
 2IW  O2    C5   N1    124.00  3.000
 2IW  H6    C6   C9    116.73  3.000
 2IW  H6    C6   C8    117.91  3.000
 2IW  C9    C6   C8    100.40  3.000
 2IW  H6    C6   C3    113.78  3.000
 2IW  C9    C6   C3    106.77  3.000
 2IW  C8    C6   C3     98.96  3.000
 2IW  H7    C7   C9    127.17  3.000
 2IW  H7    C7   C2    124.97  3.000
 2IW  C9    C7   C2    107.60  3.000
 2IW  H8A   C8   H8    109.43  3.000
 2IW  H8A   C8   C6    113.55  3.000
 2IW  H8    C8   C6    112.90  3.000
 2IW  H8A   C8   C2    113.54  3.000
 2IW  H8    C8   C2    112.79  3.000
 2IW  C6    C8   C2     94.02  3.000
 2IW  H9    C9   C7    127.11  3.000
 2IW  H9    C9   C6    125.05  3.000
 2IW  C7    C9   C6    107.60  3.000
 2IW  C19   C10  C15   119.36  3.000
 2IW  C19   C10  N3    126.17  3.000
 2IW  C15   C10  N3    114.47  3.000
 2IW  C26   C11  O3    121.09  3.000
 2IW  C26   C11  N3    114.74  3.000
 2IW  O3    C11  N3    124.16  3.000
 2IW  H12   C12  C16   119.21  3.000
 2IW  H12   C12  C13   120.77  3.000
 2IW  C16   C12  C13   120.02  3.000
 2IW  C20   C13  C14   120.96  3.000
 2IW  C20   C13  C12   121.35  3.000
 2IW  C14   C13  C12   117.70  3.000
 2IW  C17   C14  C15   119.10  3.000
 2IW  C17   C14  C13   123.19  3.000
 2IW  C15   C14  C13   117.71  3.000
 2IW  C14   C15  C10   120.02  3.000
 2IW  C14   C15  N2    122.96  3.000
 2IW  C10   C15  N2    117.02  3.000
 2IW  H16   C16  C12   119.62  3.000
 2IW  H16   C16  N2    116.97  3.000
 2IW  C12   C16  N2    123.41  3.000
 2IW  H17   C17  C18   120.01  3.000
 2IW  H17   C17  C14   120.28  3.000
 2IW  C18   C17  C14   119.71  3.000
 2IW  H18   C18  C19   118.29  3.000
 2IW  H18   C18  C17   119.78  3.000
 2IW  C19   C18  C17   121.93  3.000
 2IW  H19   C19  C18   119.02  3.000
 2IW  H19   C19  C10   121.10  3.000
 2IW  C18   C19  C10   119.88  3.000
 2IW  H20B  C20  H20A  108.01  3.000
 2IW  H20B  C20  H20   108.11  3.000
 2IW  H20A  C20  H20   107.02  3.000
 2IW  H20B  C20  C13   111.06  3.000
 2IW  H20A  C20  C13   111.20  3.000
 2IW  H20   C20  C13   111.27  3.000
 2IW  H21   C21  C26   120.09  3.000
 2IW  H21   C21  C22   119.40  3.000
 2IW  C26   C21  C22   120.51  3.000
 2IW  H22   C22  C23   120.38  3.000
 2IW  H22   C22  C21   119.97  3.000
 2IW  C23   C22  C21   119.65  3.000
 2IW  C24   C23  C22   120.44  3.000
 2IW  C24   C23  N1    119.69  3.000
 2IW  C22   C23  N1    119.86  3.000
 2IW  H24   C24  C25   120.00  3.000
 2IW  H24   C24  C23   120.33  3.000
 2IW  C25   C24  C23   119.66  3.000
 2IW  H25   C25  C26   121.22  3.000
 2IW  H25   C25  C24   118.26  3.000
 2IW  C26   C25  C24   120.47  3.000
 2IW  C25   C26  C21   119.23  3.000
 2IW  C25   C26  C11   122.62  3.000
 2IW  C21   C26  C11   118.11  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
 2IW  CONST_01  C19  C10  C15  N2   180.00   0.0  0
 2IW  CONST_02  C13  C14  C15  N2     0.00   0.0  0
 2IW  CONST_03  C17  C14  C15  N2   180.00   0.0  0
 2IW  CONST_04  C13  C12  C16  N2     0.00   0.0  0
 2IW  CONST_05  C16  N2   C15  C10  180.00   0.0  0
 2IW  CONST_06  C13  C14  C15  C10  180.00   0.0  0
 2IW  CONST_07  C17  C14  C15  C10    0.00   0.0  0
 2IW  CONST_08  C17  C18  C19  C10    0.00   0.0  0
 2IW  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 2IW  CONST_10  C17  C14  C13  C12  180.00   0.0  0
 2IW  CONST_11  C15  N2   C16  C12    0.00   0.0  0
 2IW  CONST_12  C18  C17  C14  C13  180.00   0.0  0
 2IW  CONST_13  C16  C12  C13  C14    0.00   0.0  0
 2IW  CONST_14  C16  N2   C15  C14    0.00   0.0  0
 2IW  CONST_15  C19  C10  C15  C14    0.00   0.0  0
 2IW  CONST_16  C19  C18  C17  C14    0.00   0.0  0
 2IW  CONST_17  C18  C19  C10  C15    0.00   0.0  0
 2IW  CONST_18  C18  C17  C14  C15    0.00   0.0  0
 2IW  CONST_19  C24  C23  C22  C21    0.00   0.0  0
 2IW  CONST_20  C24  C25  C26  C21    0.00   0.0  0
 2IW  CONST_21  C25  C26  C21  C22    0.00   0.0  0
 2IW  CONST_22  C25  C24  C23  C22    0.00   0.0  0
 2IW  CONST_23  C26  C21  C22  C23    0.00   0.0  0
 2IW  CONST_24  C26  C25  C24  C23    0.00   0.0  0
 2IW  CONST_25  C21  C22  C23  N1   180.00   0.0  0
 2IW  CONST_26  C25  C24  C23  N1   180.00   0.0  0
 2IW  CONST_27  C5   N1   C4   C1     0.00   0.0  0
 2IW  CONST_28  C23  N1   C4   C1   180.00   0.0  0
 2IW  CONST_29  N3   C10  C15  N2     0.00   0.0  0
 2IW  CONST_30  C14  C15  C10  N3   180.00   0.0  0
 2IW  CONST_31  C18  C19  C10  N3   180.00   0.0  0
 2IW  CONST_32  C22  C21  C26  C11  180.00   0.0  0
 2IW  CONST_33  C24  C25  C26  C11  180.00   0.0  0
 2IW  CONST_34  C20  C13  C14  C15  180.00   0.0  0
 2IW  CONST_35  C20  C13  C12  C16  180.00   0.0  0
 2IW  CONST_36  C20  C13  C14  C17    0.00   0.0  0
 2IW  CONST_37  C5   N1   C4   O1   180.00   0.0  0
 2IW  CONST_38  C23  N1   C4   O1     0.00   0.0  0
 2IW  CONST_39  H22  C22  C23  N1     0.00   0.0  0
 2IW  CONST_40  H24  C24  C23  N1     0.00   0.0  0
 2IW  CONST_41  H12  C12  C16  N2   180.00   0.0  0
 2IW  CONST_42  H18  C18  C19  C10  180.00   0.0  0
 2IW  CONST_43  H16  C16  C12  C13  180.00   0.0  0
 2IW  CONST_44  H17  C17  C14  C13    0.00   0.0  0
 2IW  CONST_45  H19  C19  C10  C15  180.00   0.0  0
 2IW  CONST_46  H25  C25  C26  C21  180.00   0.0  0
 2IW  CONST_47  H21  C21  C22  C23  180.00   0.0  0
 2IW  CONST_48  C26  C11  N3   C10  180.00   0.0  0
 2IW  CONST_49  C15  C10  N3   C11  180.00   0.0  0
 2IW  CONST_50  C19  C10  N3   C11    0.00   0.0  0
 2IW  CONST_51  HN3  N3   C10  C15    0.00   0.0  0
 2IW  CONST_52  C10  N3   C11  O3     0.00   0.0  0
 2IW  Var_01    C6   C9   C7   C2    -0.01  30.0  2
 2IW  Var_02    C4   N1   C5   C3     0.60  30.0  1
 2IW  Var_03    C22  C23  N1   C4    63.15  30.0  2
 2IW  Var_04    C21  C26  C11  N3   152.06  30.0  2
 2IW  Var_05    H20  C20  C13  C12  120.91  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2IW  chir_01  C1  C2  C3  C4  positiv
 2IW  chir_02  C2  C1  C7  C8  positiv
 2IW  chir_03  C3  C1  C5  C6  negativ
 2IW  chir_04  C6  C9  C8  C3  negativ

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
 2IW  plan-1  N1   0.020
 2IW  plan-1  C11  0.020
 2IW  plan-1  C21  0.020
 2IW  plan-1  C22  0.020
 2IW  plan-1  C23  0.020
 2IW  plan-1  C24  0.020
 2IW  plan-1  C25  0.020
 2IW  plan-1  C26  0.020
 2IW  plan-1  H21  0.020
 2IW  plan-1  H22  0.020
 2IW  plan-1  H24  0.020
 2IW  plan-1  H25  0.020
 2IW  plan-2  N2   0.020
 2IW  plan-2  N3   0.020
 2IW  plan-2  C10  0.020
 2IW  plan-2  C12  0.020
 2IW  plan-2  C13  0.020
 2IW  plan-2  C14  0.020
 2IW  plan-2  C15  0.020
 2IW  plan-2  C16  0.020
 2IW  plan-2  C17  0.020
 2IW  plan-2  C18  0.020
 2IW  plan-2  C19  0.020
 2IW  plan-2  C20  0.020
 2IW  plan-2  H12  0.020
 2IW  plan-2  H16  0.020
 2IW  plan-2  H17  0.020
 2IW  plan-2  H18  0.020
 2IW  plan-2  H19  0.020
 2IW  plan-3  N3   0.020
 2IW  plan-3  O3   0.020
 2IW  plan-3  C10  0.020
 2IW  plan-3  C11  0.020
 2IW  plan-3  C26  0.020
 2IW  plan-3  HN3  0.020
 2IW  plan-4  N1   0.020
 2IW  plan-4  O2   0.020
 2IW  plan-4  C3   0.020
 2IW  plan-4  C5   0.020
 2IW  plan-5  C1   0.020
 2IW  plan-5  N1   0.020
 2IW  plan-5  O1   0.020
 2IW  plan-5  C4   0.020
 2IW  plan-5  C5   0.020
 2IW  plan-5  C23  0.020

