# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:46:32 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
#
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
 IB8  IB8  '(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid'  ligand  72  35  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IB8
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
 IB8  C28   C  CH2   0  -0.191  -1.9767   1.3151  -1.8080
 IB8  C30   C  CH2   0  -0.319  -4.3437   0.1615  -0.3942
 IB8  N3    N  NT    0  -0.419  -3.3475  -0.6314  -1.1016
 IB8  C31   C  CH3   0  -0.532  -3.8184  -1.0994  -2.3891
 IB8  C25   C  CH3   0  -0.527  -7.2036   0.7848   0.4011
 IB8  N2    N  NT    0  -0.409  -6.2516   0.0231   1.1838
 IB8  C24   C  CH3   0  -0.519  -6.9469  -0.8487   2.1065
 IB8  C22   C  CH2   0  -0.361  -1.3969  -0.0558   0.2733
 IB8  N1    N  NR5   0  -0.580   0.0463  -0.1318   0.2716
 IB8  C1    C  CR56  0   0.381   0.7621  -1.2958   0.2636
 IB8  C6    C  CR16  0  -0.338   0.3132  -2.6076   0.2561
 IB8  C5    C  CR6   0  -0.114   1.2623  -3.6216   0.2513
 IB8  C8    C  C     0   0.530   0.7705  -5.0151   0.2349
 IB8  O2    O  OH1   0  -0.598   1.7457  -5.9169   0.2278
 IB8  O1    O  O     0  -0.450  -0.4005  -5.3217   0.2279
 IB8  C4    C  CR16  0  -0.274   2.6385  -3.3135   0.2558
 IB8  C3    C  CR16  0  -0.382   3.0748  -2.0073   0.2621
 IB8  C2    C  CR56  0   0.070   2.1377  -0.9644   0.2636
 IB8  C7    C  CR5   0   0.058   2.2272   0.4607   0.2585
 IB8  C16   C  CH1   0  -0.381   3.4565   1.3083   0.1552
 IB8  C17   C  CH2   0  -0.414   4.3647   1.2112   1.3867
 IB8  C20   C  CH2   0  -0.435   5.5762   2.1296   1.2535
 IB8  C21   C  CH2   0  -0.429   6.3572   1.8490  -0.0265
 IB8  C19   C  CH2   0  -0.435   5.4550   1.9354  -1.2535
 IB8  C23   C  CH1   0  -0.111  -2.0113  -0.0617  -1.1386
 IB8  C18   C  CH2   0  -0.410   4.2504   1.0099  -1.1225
 IB8  C9    C  CR5   0   0.327   0.9306   0.9199   0.2642
 IB8  C10   C  CR6   0  -0.092   0.4525   2.3033   0.2437
 IB8  C11   C  CR16  0  -0.288   0.8166   3.2094   1.2390
 IB8  C12   C  CR16  0  -0.259   0.3523   4.5151   1.2130
 IB8  C13   C  CR16  0  -0.252  -0.4857   4.9280   0.1850
 IB8  C14   C  CR16  0  -0.322  -0.8488   4.0426  -0.8195
 IB8  C15   C  CR6   0   0.329  -0.3737   2.7372  -0.7949
 IB8  O3    O  O2    0  -0.493  -0.6647   1.8724  -1.8029
 IB8  C26   C  CH2   0  -0.262  -5.3239  -0.7308   0.3604
 IB8  H281  H  HCH2  0   0.248  -2.2787   1.2249  -2.8527
 IB8  H282  H  HCH2  0   0.228  -2.6790   2.0003  -1.3210
 IB8  H23   H  HCH1  0   0.258  -1.4005  -0.7436  -1.7399
 IB8  H301  H  HCH2  0   0.241  -3.8531   0.8031   0.3411
 IB8  H302  H  HCH2  0   0.221  -4.8747   0.8346  -1.0823
 IB8  H261  H  HCH2  0   0.192  -5.8575  -1.3965  -0.3408
 IB8  H262  H  HCH2  0   0.230  -4.7347  -1.3768   1.0162
 IB8  H311  H  HCH3  0   0.201  -4.0947  -0.2946  -3.0851
 IB8  H312  H  HCH3  0   0.237  -3.0510  -1.7082  -2.8686
 IB8  H313  H  HCH3  0   0.240  -4.6963  -1.7330  -2.2613
 IB8  H251  H  HCH3  0   0.234  -7.8694   1.3352   1.0669
 IB8  H252  H  HCH3  0   0.236  -6.7012   1.5166  -0.2308
 IB8  H253  H  HCH3  0   0.190  -7.8290   0.1522  -0.2490
 IB8  H241  H  HCH3  0   0.190  -7.5879  -1.5915   1.6047
 IB8  H242  H  HCH3  0   0.232  -6.2315  -1.3920   2.7252
 IB8  H243  H  HCH3  0   0.231  -7.5826  -0.2600   2.7695
 IB8  H221  H  HCH2  0   0.283  -1.7818  -0.9242   0.8088
 IB8  H222  H  HCH2  0   0.276  -1.6994   0.8189   0.8519
 IB8  H6    H  HCR6  0   0.267  -0.7431  -2.8451   0.2474
 IB8  H4    H  HCR6  0   0.258   3.3723  -4.1068   0.2527
 IB8  H2    H  HOH1  0   0.485   1.3660  -6.8077   0.2171
 IB8  H3    H  HCR6  0   0.242   4.1375  -1.8016   0.2664
 IB8  H16   H  HCH1  0   0.227   3.1261   2.3514   0.0834
 IB8  H171  H  HCH2  0   0.229   3.7956   1.4663   2.2847
 IB8  H172  H  HCH2  0   0.213   4.7024   0.1774   1.5185
 IB8  H181  H  HCH2  0   0.212   4.5949  -0.0291  -1.1124
 IB8  H182  H  HCH2  0   0.229   3.5961   1.1103  -1.9923
 IB8  H201  H  HCH2  0   0.210   5.2365   3.1712   1.2494
 IB8  H202  H  HCH2  0   0.227   6.2262   2.0204   2.1252
 IB8  H211  H  HCH2  0   0.227   7.1902   2.5501  -0.1195
 IB8  H212  H  HCH2  0   0.208   6.7980   0.8474   0.0299
 IB8  H191  H  HCH2  0   0.210   5.1054   2.9667  -1.3756
 IB8  H192  H  HCH2  0   0.227   6.0181   1.6911  -2.1574
 IB8  H11   H  HCR6  0   0.262   1.4529   2.8772   2.0500
 IB8  H12   H  HCR6  0   0.261   0.6392   5.2063   1.9940
 IB8  H13   H  HCR6  0   0.265  -0.8549   5.9449   0.1604
 IB8  H14   H  HCR6  0   0.272  -1.4840   4.3686  -1.6340

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
 IB8  C28  C23   single    1.531  0.020  1.531
 IB8  C28  O3    single    1.425  0.020  1.425
 IB8  C30  N3    single    1.457  0.020  1.457
 IB8  C30  C26   single    1.525  0.020  1.525
 IB8  N3   C31   single    1.449  0.020  1.449
 IB8  N3   C23   single    1.453  0.020  1.453
 IB8  C25  N2    single    1.449  0.020  1.449
 IB8  N2   C24   single    1.447  0.020  1.447
 IB8  N2   C26   single    1.452  0.020  1.452
 IB8  C22  N1    single    1.445  0.020  1.445
 IB8  C22  C23   single    1.540  0.020  1.540
 IB8  N1   C1    aromatic  1.367  0.020  1.367
 IB8  N1   C9    aromatic  1.374  0.020  1.374
 IB8  C1   C6    aromatic  1.386  0.020  1.386
 IB8  C1   C2    aromatic  1.415  0.020  1.415
 IB8  C6   C5    aromatic  1.389  0.020  1.389
 IB8  C5   C8    single    1.478  0.020  1.478
 IB8  C5   C4    aromatic  1.410  0.020  1.410
 IB8  C8   O2    single    1.328  0.020  1.328
 IB8  C8   O1    double    1.210  0.020  1.210
 IB8  C4   C3    aromatic  1.377  0.020  1.377
 IB8  C3   C2    aromatic  1.402  0.020  1.402
 IB8  C2   C7    aromatic  1.428  0.020  1.428
 IB8  C7   C16   single    1.497  0.020  1.497
 IB8  C7   C9    aromatic  1.376  0.020  1.376
 IB8  C16  C17   single    1.533  0.020  1.533
 IB8  C16  C18   single    1.534  0.020  1.534
 IB8  C17  C20   single    1.526  0.020  1.526
 IB8  C20  C21   single    1.525  0.020  1.525
 IB8  C21  C19   single    1.525  0.020  1.525
 IB8  C19  C18   single    1.525  0.020  1.525
 IB8  C9   C10   aromatic  1.464  0.020  1.464
 IB8  C10  C11   aromatic  1.394  0.020  1.394
 IB8  C10  C15   aromatic  1.396  0.020  1.396
 IB8  C11  C12   aromatic  1.386  0.020  1.386
 IB8  C12  C13   aromatic  1.389  0.020  1.389
 IB8  C13  C14   aromatic  1.387  0.020  1.387
 IB8  C14  C15   aromatic  1.389  0.020  1.389
 IB8  C15  O3    single    1.360  0.020  1.360
 IB8  C28  H281  single    0.970  0.020  1.090
 IB8  C28  H282  single    0.970  0.020  1.090
 IB8  C23  H23   single    0.970  0.020  1.090
 IB8  C30  H301  single    0.970  0.020  1.090
 IB8  C30  H302  single    0.970  0.020  1.090
 IB8  C26  H261  single    0.970  0.020  1.090
 IB8  C26  H262  single    0.970  0.020  1.090
 IB8  C31  H311  single    0.970  0.020  1.090
 IB8  C31  H312  single    0.970  0.020  1.090
 IB8  C31  H313  single    0.970  0.020  1.090
 IB8  C25  H251  single    0.970  0.020  1.090
 IB8  C25  H252  single    0.970  0.020  1.090
 IB8  C25  H253  single    0.970  0.020  1.090
 IB8  C24  H241  single    0.970  0.020  1.090
 IB8  C24  H242  single    0.970  0.020  1.090
 IB8  C24  H243  single    0.970  0.020  1.090
 IB8  C22  H221  single    0.970  0.020  1.090
 IB8  C22  H222  single    0.970  0.020  1.090
 IB8  C6   H6    single    0.930  0.020  1.080
 IB8  C4   H4    single    0.930  0.020  1.080
 IB8  O2   H2    single    0.850  0.020  0.980
 IB8  C3   H3    single    0.930  0.020  1.080
 IB8  C16  H16   single    0.970  0.020  1.090
 IB8  C17  H171  single    0.970  0.020  1.090
 IB8  C17  H172  single    0.970  0.020  1.090
 IB8  C18  H181  single    0.970  0.020  1.090
 IB8  C18  H182  single    0.970  0.020  1.090
 IB8  C20  H201  single    0.970  0.020  1.090
 IB8  C20  H202  single    0.970  0.020  1.090
 IB8  C21  H211  single    0.970  0.020  1.090
 IB8  C21  H212  single    0.970  0.020  1.090
 IB8  C19  H191  single    0.970  0.020  1.090
 IB8  C19  H192  single    0.970  0.020  1.090
 IB8  C11  H11   single    0.930  0.020  1.080
 IB8  C12  H12   single    0.930  0.020  1.080
 IB8  C13  H13   single    0.930  0.020  1.080
 IB8  C14  H14   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
 IB8  H282  C28  H281  107.45  3.000
 IB8  H282  C28  O3    110.12  3.000
 IB8  H281  C28  O3    106.89  3.000
 IB8  H282  C28  C23   110.70  3.000
 IB8  H281  C28  C23   109.75  3.000
 IB8  O3    C28  C23   111.76  3.000
 IB8  H302  C30  H301  106.18  3.000
 IB8  H302  C30  C26   110.95  3.000
 IB8  H301  C30  C26   107.41  3.000
 IB8  H302  C30  N3    111.08  3.000
 IB8  H301  C30  N3    109.85  3.000
 IB8  C26   C30  N3    111.18  3.000
 IB8  C23   N3   C31   113.77  3.000
 IB8  C23   N3   C30   115.34  3.000
 IB8  C31   N3   C30   112.65  3.000
 IB8  H313  C31  H312  107.08  3.000
 IB8  H313  C31  H311  107.30  3.000
 IB8  H312  C31  H311  107.89  3.000
 IB8  H313  C31  N3    110.20  3.000
 IB8  H312  C31  N3    110.02  3.000
 IB8  H311  C31  N3    114.07  3.000
 IB8  H253  C25  H252  107.77  3.000
 IB8  H253  C25  H251  107.66  3.000
 IB8  H252  C25  H251  107.25  3.000
 IB8  H253  C25  N2    112.95  3.000
 IB8  H252  C25  N2    111.31  3.000
 IB8  H251  C25  N2    109.67  3.000
 IB8  C26   N2   C24   110.84  3.000
 IB8  C26   N2   C25   112.73  3.000
 IB8  C24   N2   C25   110.21  3.000
 IB8  H243  C24  H242  107.83  3.000
 IB8  H243  C24  H241  107.55  3.000
 IB8  H242  C24  H241  107.70  3.000
 IB8  H243  C24  N2    110.02  3.000
 IB8  H242  C24  N2    110.28  3.000
 IB8  H241  C24  N2    113.28  3.000
 IB8  H222  C22  H221  106.27  3.000
 IB8  H222  C22  C23   112.24  3.000
 IB8  H221  C22  C23   107.84  3.000
 IB8  H222  C22  N1    108.63  3.000
 IB8  H221  C22  N1    108.13  3.000
 IB8  C23   C22  N1    113.40  3.000
 IB8  C9    N1   C1    108.35  3.000
 IB8  C9    N1   C22   127.05  3.000
 IB8  C1    N1   C22   124.60  3.000
 IB8  C2    C1   C6    122.44  3.000
 IB8  C2    C1   N1    108.04  3.000
 IB8  C6    C1   N1    129.52  3.000
 IB8  H6    C6   C5    120.43  3.000
 IB8  H6    C6   C1    121.57  3.000
 IB8  C5    C6   C1    118.00  3.000
 IB8  C4    C5   C8    122.06  3.000
 IB8  C4    C5   C6    120.49  3.000
 IB8  C8    C5   C6    117.45  3.000
 IB8  O1    C8   O2    122.57  3.000
 IB8  O1    C8   C5    124.11  3.000
 IB8  O2    C8   C5    113.32  3.000
 IB8  H2    O2   C8    109.68  3.000
 IB8  H4    C4   C3    118.76  3.000
 IB8  H4    C4   C5    120.15  3.000
 IB8  C3    C4   C5    121.09  3.000
 IB8  H3    C3   C2    120.98  3.000
 IB8  H3    C3   C4    119.43  3.000
 IB8  C2    C3   C4    119.59  3.000
 IB8  C7    C2   C3    134.46  3.000
 IB8  C7    C2   C1    107.14  3.000
 IB8  C3    C2   C1    118.40  3.000
 IB8  C9    C7   C16   125.83  3.000
 IB8  C9    C7   C2    105.91  3.000
 IB8  C16   C7   C2    128.09  3.000
 IB8  H16   C16  C18   106.65  3.000
 IB8  H16   C16  C17   106.94  3.000
 IB8  C18   C16  C17   110.50  3.000
 IB8  H16   C16  C7    107.20  3.000
 IB8  C18   C16  C7    111.87  3.000
 IB8  C17   C16  C7    113.28  3.000
 IB8  H172  C17  H171  106.37  3.000
 IB8  H172  C17  C20   109.49  3.000
 IB8  H171  C17  C20   110.15  3.000
 IB8  H172  C17  C16   109.81  3.000
 IB8  H171  C17  C16   109.67  3.000
 IB8  C20   C17  C16   111.22  3.000
 IB8  H202  C20  H201  106.40  3.000
 IB8  H202  C20  C21   110.27  3.000
 IB8  H201  C20  C21   109.30  3.000
 IB8  H202  C20  C17   110.02  3.000
 IB8  H201  C20  C17   109.04  3.000
 IB8  C21   C20  C17   111.65  3.000
 IB8  H212  C21  H211  106.51  3.000
 IB8  H212  C21  C19   109.34  3.000
 IB8  H211  C21  C19   110.24  3.000
 IB8  H212  C21  C20   109.33  3.000
 IB8  H211  C21  C20   110.10  3.000
 IB8  C19   C21  C20   111.21  3.000
 IB8  H192  C19  H191  106.42  3.000
 IB8  H192  C19  C18   110.03  3.000
 IB8  H191  C19  C18   109.19  3.000
 IB8  H192  C19  C21   110.37  3.000
 IB8  H191  C19  C21   109.37  3.000
 IB8  C18   C19  C21   111.33  3.000
 IB8  H23   C23  C22   106.46  3.000
 IB8  H23   C23  N3    106.42  3.000
 IB8  C22   C23  N3    110.19  3.000
 IB8  H23   C23  C28   107.89  3.000
 IB8  C22   C23  C28   112.85  3.000
 IB8  N3    C23  C28   112.61  3.000
 IB8  H182  C18  H181  106.43  3.000
 IB8  H182  C18  C19   110.42  3.000
 IB8  H181  C18  C19   109.16  3.000
 IB8  H182  C18  C16   109.59  3.000
 IB8  H181  C18  C16   109.87  3.000
 IB8  C19   C18  C16   111.25  3.000
 IB8  C10   C9   C7    128.56  3.000
 IB8  C10   C9   N1    120.88  3.000
 IB8  C7    C9   N1    110.56  3.000
 IB8  C15   C10  C11   118.92  3.000
 IB8  C15   C10  C9    119.82  3.000
 IB8  C11   C10  C9    121.26  3.000
 IB8  H11   C11  C12   119.99  3.000
 IB8  H11   C11  C10   119.25  3.000
 IB8  C12   C11  C10   120.75  3.000
 IB8  H12   C12  C13   120.29  3.000
 IB8  H12   C12  C11   119.98  3.000
 IB8  C13   C12  C11   119.74  3.000
 IB8  H13   C13  C14   119.60  3.000
 IB8  H13   C13  C12   120.13  3.000
 IB8  C14   C13  C12   120.26  3.000
 IB8  H14   C14  C15   119.78  3.000
 IB8  H14   C14  C13   120.39  3.000
 IB8  C15   C14  C13   119.82  3.000
 IB8  O3    C15  C14   120.75  3.000
 IB8  O3    C15  C10   118.72  3.000
 IB8  C14   C15  C10   120.50  3.000
 IB8  C15   O3   C28   116.63  3.000
 IB8  H262  C26  H261  106.56  3.000
 IB8  H262  C26  N2    108.13  3.000
 IB8  H261  C26  N2    111.38  3.000
 IB8  H262  C26  C30   107.23  3.000
 IB8  H261  C26  C30   110.43  3.000
 IB8  N2    C26  C30   112.80  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
 IB8  CONST_01  C5    C6   C1   N1    180.00   0.0  0
 IB8  CONST_02  C3    C2   C1   N1    180.00   0.0  0
 IB8  CONST_03  C7    C2   C1   N1      0.00   0.0  0
 IB8  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 IB8  CONST_05  C4    C3   C2   C1      0.00   0.0  0
 IB8  CONST_06  C9    C7   C2   C1      0.00   0.0  0
 IB8  CONST_07  C3    C2   C1   C6      0.00   0.0  0
 IB8  CONST_08  C7    C2   C1   C6    180.00   0.0  0
 IB8  CONST_09  C3    C4   C5   C6      0.00   0.0  0
 IB8  CONST_10  C2    C1   C6   C5      0.00   0.0  0
 IB8  CONST_11  C2    C3   C4   C5      0.00   0.0  0
 IB8  CONST_12  C7    C2   C3   C4    180.00   0.0  0
 IB8  CONST_13  C9    C7   C2   C3    180.00   0.0  0
 IB8  CONST_14  C13   C12  C11  C10     0.00   0.0  0
 IB8  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 IB8  CONST_16  C15   C14  C13  C12     0.00   0.0  0
 IB8  CONST_17  C16   C7   C2   C1    180.00   0.0  0
 IB8  CONST_18  C16   C7   C2   C3      0.00   0.0  0
 IB8  CONST_19  C8    C5   C6   C1    180.00   0.0  0
 IB8  CONST_20  C3    C4   C5   C8    180.00   0.0  0
 IB8  CONST_21  H6    C6   C1   N1      0.00   0.0  0
 IB8  CONST_22  H3    C3   C2   C1    180.00   0.0  0
 IB8  CONST_23  H4    C4   C5   C6    180.00   0.0  0
 IB8  CONST_24  H12   C12  C11  C10   180.00   0.0  0
 IB8  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 IB8  CONST_26  H14   C14  C13  C12   180.00   0.0  0
 IB8  CONST_27  H11   C11  C12  C13   180.00   0.0  0
 IB8  CONST_28  H2    O2   C8   C5    180.00   0.0  0
 IB8  Var_01    C21   C20  C17  C16   -55.35  30.0  1
 IB8  Var_02    C21   C19  C18  C16    56.05  30.0  1
 IB8  Var_03    C19   C21  C20  C17    54.86  30.0  1
 IB8  Var_04    C18   C19  C21  C20   -55.13  30.0  1
 IB8  Var_05    O2    C8   C5   C6    179.83  30.0  2
 IB8  Var_06    C26   C30  N3   C23  -143.60  30.0  1
 IB8  Var_07    H311  C31  N3   C23   -73.57  30.0  3
 IB8  Var_08    C25   N2   C26  C30    69.17  30.0  2
 IB8  Var_09    N2    C26  C30  N3    174.30  30.0  3
 IB8  Var_10    H241  C24  N2   C25    61.58  30.0  3
 IB8  Var_11    H251  C25  N2   C24    55.95  30.0  3

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
 IB8  chir_01  C16  C7  C17  C18  negativ
 IB8  chir_02  C23  N3  C28  C22  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
 IB8  plan-1  C5   0.020
 IB8  plan-1  C8   0.020
 IB8  plan-1  O2   0.020
 IB8  plan-1  O1   0.020
 IB8  plan-1  H2   0.020
 IB8  plan-2  C22  0.020
 IB8  plan-2  N1   0.020
 IB8  plan-2  C1   0.020
 IB8  plan-2  C6   0.020
 IB8  plan-2  C5   0.020
 IB8  plan-2  C8   0.020
 IB8  plan-2  C4   0.020
 IB8  plan-2  C3   0.020
 IB8  plan-2  C2   0.020
 IB8  plan-2  C7   0.020
 IB8  plan-2  C16  0.020
 IB8  plan-2  C9   0.020
 IB8  plan-2  C10  0.020
 IB8  plan-2  H6   0.020
 IB8  plan-2  H4   0.020
 IB8  plan-2  H3   0.020
 IB8  plan-3  C9   0.020
 IB8  plan-3  C10  0.020
 IB8  plan-3  C11  0.020
 IB8  plan-3  C12  0.020
 IB8  plan-3  C13  0.020
 IB8  plan-3  C14  0.020
 IB8  plan-3  C15  0.020
 IB8  plan-3  O3   0.020
 IB8  plan-3  H11  0.020
 IB8  plan-3  H12  0.020
 IB8  plan-3  H13  0.020
 IB8  plan-3  H14  0.020

