# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:44:02 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=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
 JNJ  JNJ  1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide  ligand  61  39  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JNJ
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
 JNJ  C1    C  CR5   0   0.110   3.6890  -2.7421   0.2365
 JNJ  C2    C  CR56  0  -0.102   2.2659  -2.7457   0.2027
 JNJ  C3    C  CR16  0  -0.328   1.2509  -3.6940   0.3886
 JNJ  C7    C  CR56  0   0.312   1.9396  -1.4094  -0.0697
 JNJ  C8    C  CR6   0   0.371  -4.5022  -0.7544  -0.0224
 JNJ  C9    C  CR16  0  -0.436  -3.7055  -0.5182  -1.1323
 JNJ  C10   C  CR6   0   0.546  -2.3788  -0.8877  -1.0789
 JNJ  C11   C  CR6   0  -0.137  -1.8123  -1.5117   0.0242
 JNJ  C12   C  CR16  0  -0.276  -2.6516  -1.7715   1.1052
 JNJ  C13   C  CR16  0  -0.275  -3.9839  -1.3955   1.0930
 JNJ  C14   C  CR5   0   0.421  -6.3770   0.8711  -0.2335
 JNJ  C15   C  CR15  0  -0.221  -8.0352  -0.4513   0.0505
 JNJ  C16   C  CR15  0  -0.118  -6.9232  -1.2289   0.1497
 JNJ  C19   C  CH3   0  -0.519  -5.1080   2.4979   1.8989
 JNJ  C20   C  C     0   0.480   4.5835  -3.8943   0.4938
 JNJ  C21   C  CR56  0  -0.123   4.2633   2.7368   0.0565
 JNJ  C22   C  CR16  0  -0.313   4.0564   1.4087   0.4076
 JNJ  C24   C  CR16  0  -0.261   2.8360   1.1604  -1.6828
 JNJ  C27   C  CR5   0   0.409   4.9270   3.8682   0.6480
 JNJ  N1    N  N     0  -0.246   4.1556  -1.5402   0.0031
 JNJ  N2    N  NR5   0  -0.505   3.1191  -0.7317  -0.1850
 JNJ  C4    C  CR16  0  -0.283  -0.0518  -3.2704   0.3036
 JNJ  C5    C  CR6   0  -0.147  -0.3948  -1.9210   0.0498
 JNJ  C6    C  CR6   0   0.556   0.6081  -0.9986  -0.1227
 JNJ  F1    F  F     0  -0.290   0.3211   0.2927  -0.3064
 JNJ  N3    N  NR5   0  -0.550  -5.8628  -0.3769  -0.0418
 JNJ  N4    N  N     0  -0.449  -7.6823   0.8499  -0.1799
 JNJ  N5    N  NT    0  -0.389  -4.5296   2.2060   0.6075
 JNJ  C18   C  CH3   0  -0.513  -3.4961   3.1488   0.2495
 JNJ  O1    O  O     0  -0.474   4.1102  -5.0012   0.7120
 JNJ  C23   C  CR6   0   0.302   3.3341   0.6362  -0.4799
 JNJ  C25   C  CR16  0  -0.337   3.0326   2.4819  -2.0274
 JNJ  C26   C  CR56  0   0.440   3.7602   3.2508  -1.1274
 JNJ  O2    O  O     0  -0.373   4.0887   4.5387  -1.2410
 JNJ  N7    N  N     0  -0.205   4.8137   4.9164  -0.1153
 JNJ  H3    H  HCR6  0   0.265   1.4854  -4.7279   0.5916
 JNJ  HN61  H  HNH2  0   0.414   6.2405  -2.7003   0.2836
 JNJ  HN62  H  HNH2  0   0.409   6.5634  -4.3557   0.6470
 JNJ  H9    H  HCR6  0   0.298  -4.1067  -0.0646  -2.0291
 JNJ  H12   H  HCR6  0   0.276  -2.2444  -2.2548   1.9838
 JNJ  H13   H  HCR6  0   0.279  -4.6082  -1.5773   1.9573
 JNJ  H15   H  HCR5  0   0.254  -9.0661  -0.7578   0.1345
 JNJ  H16   H  HCR5  0   0.296  -6.7860  -2.2847   0.3135
 JNJ  H191  H  HCH3  0   0.194  -5.6193   3.4729   1.9336
 JNJ  H192  H  HCH3  0   0.237  -5.8354   1.7332   2.1763
 JNJ  H193  H  HCH3  0   0.235  -4.3287   2.4989   2.6615
 JNJ  H22   H  HCR6  0   0.285   4.4355   0.9918   1.3314
 JNJ  H24   H  HCR6  0   0.291   2.3016   0.5122  -2.3647
 JNJ  H4    H  HCR6  0   0.272  -0.8555  -3.9838   0.4293
 JNJ  H171  H  HCH2  0   0.262  -5.0212   2.0341  -1.3946
 JNJ  H172  H  HCH2  0   0.233  -6.2114   2.9500  -0.4836
 JNJ  H181  H  HCH3  0   0.234  -2.7130   3.1471   1.0086
 JNJ  H182  H  HCH3  0   0.231  -3.0401   2.8585  -0.6982
 JNJ  H183  H  HCH3  0   0.193  -3.8595   4.1832   0.1460
 JNJ  H25   H  HCR6  0   0.292   2.6496   2.8843  -2.9544
 JNJ  HN81  H  HNH2  0   0.402   5.3347   3.2028   2.5043
 JNJ  HN82  H  HNH2  0   0.397   5.8551   4.7667   2.1941
 JNJ  F2    F  F     0  -0.301  -1.6182  -0.6697  -2.1590
 JNJ  N6    N  NH2   0  -0.809   5.8932  -3.6263   0.4679
 JNJ  C17   C  CH2   0  -0.374  -5.5312   2.0853  -0.4281
 JNJ  N8    N  NH2   0  -0.841   5.6338   3.8634   1.8051

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
 JNJ  C19  N5    single    1.445  0.020  1.445
 JNJ  N5   C18   single    1.444  0.020  1.444
 JNJ  N5   C17   single    1.446  0.020  1.446
 JNJ  C17  C14   single    1.492  0.020  1.492
 JNJ  N4   C14   aromatic  1.307  0.020  1.307
 JNJ  N4   C15   aromatic  1.368  0.020  1.368
 JNJ  C14  N3    aromatic  1.363  0.020  1.363
 JNJ  C15  C16   aromatic  1.361  0.020  1.361
 JNJ  N3   C16   aromatic  1.374  0.020  1.374
 JNJ  N3   C8    single    1.412  0.020  1.412
 JNJ  C9   C8    aromatic  1.387  0.020  1.387
 JNJ  C9   C10   aromatic  1.378  0.020  1.378
 JNJ  C8   C13   aromatic  1.387  0.020  1.387
 JNJ  F2   C10   single    1.339  0.020  1.339
 JNJ  C10  C11   aromatic  1.388  0.020  1.388
 JNJ  C13  C12   aromatic  1.384  0.020  1.384
 JNJ  C11  C12   aromatic  1.393  0.020  1.393
 JNJ  C11  C5    single    1.476  0.020  1.476
 JNJ  C4   C5    aromatic  1.415  0.020  1.415
 JNJ  C4   C3    aromatic  1.372  0.020  1.372
 JNJ  C5   C6    aromatic  1.373  0.020  1.373
 JNJ  C3   C2    aromatic  1.401  0.020  1.401
 JNJ  C6   F1    single    1.335  0.020  1.335
 JNJ  C6   C7    aromatic  1.394  0.020  1.394
 JNJ  C2   C7    aromatic  1.402  0.020  1.402
 JNJ  C2   C1    aromatic  1.424  0.020  1.424
 JNJ  C7   N2    aromatic  1.365  0.020  1.365
 JNJ  O1   C20   double    1.223  0.020  1.223
 JNJ  C1   C20   single    1.481  0.020  1.481
 JNJ  C1   N1    aromatic  1.310  0.020  1.310
 JNJ  N2   C23   single    1.416  0.020  1.416
 JNJ  N2   N1    aromatic  1.328  0.020  1.328
 JNJ  C24  C23   aromatic  1.403  0.020  1.403
 JNJ  C24  C25   aromatic  1.380  0.020  1.380
 JNJ  C20  N6    single    1.337  0.020  1.337
 JNJ  C23  C22   aromatic  1.381  0.020  1.381
 JNJ  C25  C26   aromatic  1.389  0.020  1.389
 JNJ  C22  C21   aromatic  1.389  0.020  1.389
 JNJ  C26  C21   aromatic  1.385  0.020  1.385
 JNJ  C26  O2    aromatic  1.334  0.020  1.334
 JNJ  C21  C27   aromatic  1.439  0.020  1.439
 JNJ  O2   N7    aromatic  1.391  0.020  1.391
 JNJ  C27  N7    aromatic  1.302  0.020  1.302
 JNJ  C27  N8    single    1.356  0.020  1.356
 JNJ  C3   H3    single    0.930  0.020  1.080
 JNJ  N6   HN61  single    0.860  0.020  1.020
 JNJ  N6   HN62  single    0.860  0.020  1.020
 JNJ  C9   H9    single    0.930  0.020  1.080
 JNJ  C12  H12   single    0.930  0.020  1.080
 JNJ  C13  H13   single    0.930  0.020  1.080
 JNJ  C15  H15   single    0.930  0.020  1.080
 JNJ  C16  H16   single    0.930  0.020  1.080
 JNJ  C19  H191  single    0.970  0.020  1.090
 JNJ  C19  H192  single    0.970  0.020  1.090
 JNJ  C19  H193  single    0.970  0.020  1.090
 JNJ  C22  H22   single    0.930  0.020  1.080
 JNJ  C24  H24   single    0.930  0.020  1.080
 JNJ  C4   H4    single    0.930  0.020  1.080
 JNJ  C17  H171  single    0.970  0.020  1.090
 JNJ  C17  H172  single    0.970  0.020  1.090
 JNJ  C18  H181  single    0.970  0.020  1.090
 JNJ  C18  H182  single    0.970  0.020  1.090
 JNJ  C18  H183  single    0.970  0.020  1.090
 JNJ  C25  H25   single    0.930  0.020  1.080
 JNJ  N8   HN81  single    0.890  0.020  1.040
 JNJ  N8   HN82  single    0.890  0.020  1.040

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
 JNJ  N1    C1   C20   121.97  3.000
 JNJ  N1    C1   C2    110.74  3.000
 JNJ  C20   C1   C2    127.29  3.000
 JNJ  C7    C2   C3    120.14  3.000
 JNJ  C7    C2   C1    103.58  3.000
 JNJ  C3    C2   C1    136.27  3.000
 JNJ  H3    C3   C4    120.89  3.000
 JNJ  H3    C3   C2    121.05  3.000
 JNJ  C4    C3   C2    118.06  3.000
 JNJ  C6    C7   N2    132.49  3.000
 JNJ  N2    C7   C2    106.77  3.000
 JNJ  C6    C7   C2    120.68  3.000
 JNJ  N3    C8   C13   119.65  3.000
 JNJ  C13   C8   C9    120.52  3.000
 JNJ  N3    C8   C9    119.80  3.000
 JNJ  H9    C9   C10   120.09  3.000
 JNJ  H9    C9   C8    121.46  3.000
 JNJ  C10   C9   C8    118.45  3.000
 JNJ  F2    C10  C11   118.84  3.000
 JNJ  C11   C10  C9    122.97  3.000
 JNJ  F2    C10  C9    118.16  3.000
 JNJ  C5    C11  C12   120.90  3.000
 JNJ  C5    C11  C10   122.04  3.000
 JNJ  C12   C11  C10   117.04  3.000
 JNJ  H12   C12  C13   119.37  3.000
 JNJ  H12   C12  C11   119.12  3.000
 JNJ  C13   C12  C11   121.49  3.000
 JNJ  H13   C13  C12   120.19  3.000
 JNJ  H13   C13  C8    120.30  3.000
 JNJ  C12   C13  C8    119.49  3.000
 JNJ  C17   C14  N4    125.78  3.000
 JNJ  N4    C14  N3    110.86  3.000
 JNJ  C17   C14  N3    123.32  3.000
 JNJ  H15   C15  N4    122.00  3.000
 JNJ  H15   C15  C16   127.80  3.000
 JNJ  N4    C15  C16   110.19  3.000
 JNJ  H16   C16  N3    122.06  3.000
 JNJ  H16   C16  C15   132.49  3.000
 JNJ  N3    C16  C15   105.44  3.000
 JNJ  H193  C19  H192  107.41  3.000
 JNJ  H193  C19  H191  107.99  3.000
 JNJ  H192  C19  H191  107.63  3.000
 JNJ  H193  C19  N5    109.83  3.000
 JNJ  H192  C19  N5    110.64  3.000
 JNJ  H191  C19  N5    113.13  3.000
 JNJ  O1    C20  N6    124.32  3.000
 JNJ  N6    C20  C1    115.61  3.000
 JNJ  O1    C20  C1    120.07  3.000
 JNJ  C26   C21  C27   103.13  3.000
 JNJ  C27   C21  C22   135.77  3.000
 JNJ  C26   C21  C22   121.10  3.000
 JNJ  H22   C22  C23   121.10  3.000
 JNJ  H22   C22  C21   122.13  3.000
 JNJ  C23   C22  C21   116.77  3.000
 JNJ  H24   C24  C25   119.12  3.000
 JNJ  H24   C24  C23   119.45  3.000
 JNJ  C25   C24  C23   121.42  3.000
 JNJ  N8    C27  N7    123.28  3.000
 JNJ  N8    C27  C21   126.04  3.000
 JNJ  N7    C27  C21   110.61  3.000
 JNJ  N2    N1   C1    107.80  3.000
 JNJ  C23   N2   N1    119.95  3.000
 JNJ  N1    N2   C7    111.11  3.000
 JNJ  C23   N2   C7    128.94  3.000
 JNJ  H4    C4   C5    118.00  3.000
 JNJ  H4    C4   C3    119.63  3.000
 JNJ  C5    C4   C3    122.37  3.000
 JNJ  C6    C5   C4    119.07  3.000
 JNJ  C6    C5   C11   120.86  3.000
 JNJ  C4    C5   C11   120.02  3.000
 JNJ  F1    C6   C5    120.65  3.000
 JNJ  F1    C6   C7    119.69  3.000
 JNJ  C5    C6   C7    119.64  3.000
 JNJ  C16   N3   C14   107.24  3.000
 JNJ  C16   N3   C8    125.17  3.000
 JNJ  C14   N3   C8    127.59  3.000
 JNJ  C15   N4   C14   106.27  3.000
 JNJ  C18   N5   C17   111.88  3.000
 JNJ  C17   N5   C19   112.32  3.000
 JNJ  C18   N5   C19   112.10  3.000
 JNJ  H183  C18  H182  107.83  3.000
 JNJ  H183  C18  H181  107.68  3.000
 JNJ  H182  C18  H181  107.70  3.000
 JNJ  H183  C18  N5    113.61  3.000
 JNJ  H182  C18  N5    109.92  3.000
 JNJ  H181  C18  N5    109.90  3.000
 JNJ  N2    C23  C24   119.05  3.000
 JNJ  C24   C23  C22   121.84  3.000
 JNJ  N2    C23  C22   119.09  3.000
 JNJ  H25   C25  C26   122.36  3.000
 JNJ  H25   C25  C24   121.36  3.000
 JNJ  C26   C25  C24   116.28  3.000
 JNJ  O2    C26  C25   127.45  3.000
 JNJ  O2    C26  C21   109.97  3.000
 JNJ  C25   C26  C21   122.58  3.000
 JNJ  N7    O2   C26   108.76  3.000
 JNJ  O2    N7   C27   107.54  3.000
 JNJ  HN62  N6   HN61  118.02  3.000
 JNJ  HN62  N6   C20   120.23  3.000
 JNJ  HN61  N6   C20   121.75  3.000
 JNJ  H172  C17  H171  106.26  3.000
 JNJ  H172  C17  N5    113.47  3.000
 JNJ  H171  C17  N5    108.28  3.000
 JNJ  H172  C17  C14   107.17  3.000
 JNJ  H171  C17  C14   109.96  3.000
 JNJ  N5    C17  C14   111.54  3.000
 JNJ  HN82  N8   HN81  112.64  3.000
 JNJ  HN82  N8   C27   116.14  3.000
 JNJ  HN81  N8   C27   116.11  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
 JNJ  CONST_01   C4    C3   C2   C1   180.00   0.0  0
 JNJ  CONST_02   C6    C7   C2   C1   180.00   0.0  0
 JNJ  CONST_03   N2    C7   C2   C1     0.00   0.0  0
 JNJ  CONST_04   C7    N2   N1   C1     0.00   0.0  0
 JNJ  CONST_05   C23   N2   N1   C1   180.00   0.0  0
 JNJ  CONST_06   C5    C4   C3   C2     0.00   0.0  0
 JNJ  CONST_07   C5    C6   C7   C2     0.00   0.0  0
 JNJ  CONST_08   C23   N2   C7   C2   180.00   0.0  0
 JNJ  CONST_09   N1    N2   C7   C2     0.00   0.0  0
 JNJ  CONST_10   N2    N1   C1   C2     0.00   0.0  0
 JNJ  CONST_11   C11   C5   C4   C3   180.00   0.0  0
 JNJ  CONST_12   C6    C5   C4   C3     0.00   0.0  0
 JNJ  CONST_13   C6    C7   C2   C3     0.00   0.0  0
 JNJ  CONST_14   N2    C7   C2   C3   180.00   0.0  0
 JNJ  CONST_15   N1    C1   C2   C3   180.00   0.0  0
 JNJ  CONST_16   C11   C5   C6   C7   180.00   0.0  0
 JNJ  CONST_17   C4    C5   C6   C7     0.00   0.0  0
 JNJ  CONST_18   C4    C3   C2   C7     0.00   0.0  0
 JNJ  CONST_19   N1    C1   C2   C7     0.00   0.0  0
 JNJ  CONST_22   N4    C14  N3   C8   180.00   0.0  0
 JNJ  CONST_23   C15   C16  N3   C8   180.00   0.0  0
 JNJ  CONST_24   C11   C10  C9   C8     0.00   0.0  0
 JNJ  CONST_25   C11   C12  C13  C8     0.00   0.0  0
 JNJ  CONST_28   C12   C13  C8   C9     0.00   0.0  0
 JNJ  CONST_29   C12   C11  C10  C9     0.00   0.0  0
 JNJ  CONST_30   C5    C11  C10  C9   180.00   0.0  0
 JNJ  CONST_31   N3    C8   C9   C10  180.00   0.0  0
 JNJ  CONST_32   C13   C8   C9   C10    0.00   0.0  0
 JNJ  CONST_33   C13   C12  C11  C10    0.00   0.0  0
 JNJ  CONST_36   N3    C8   C13  C12  180.00   0.0  0
 JNJ  CONST_41   C5    C11  C12  C13  180.00   0.0  0
 JNJ  CONST_42   C16   C15  N4   C14    0.00   0.0  0
 JNJ  CONST_43   C15   C16  N3   C14    0.00   0.0  0
 JNJ  CONST_44   N3    C14  N4   C15    0.00   0.0  0
 JNJ  CONST_45   N4    C14  N3   C16    0.00   0.0  0
 JNJ  CONST_46   N2    C23  C22  C21  180.00   0.0  0
 JNJ  CONST_47   C24   C23  C22  C21    0.00   0.0  0
 JNJ  CONST_48   C24   C25  C26  C21    0.00   0.0  0
 JNJ  CONST_49   N7    O2   C26  C21    0.00   0.0  0
 JNJ  CONST_50   O2    N7   C27  C21    0.00   0.0  0
 JNJ  CONST_52   C25   C24  C23  C22    0.00   0.0  0
 JNJ  CONST_53   C25   C26  C21  C22    0.00   0.0  0
 JNJ  CONST_54   O2    C26  C21  C22  180.00   0.0  0
 JNJ  CONST_55   N7    C27  C21  C22  180.00   0.0  0
 JNJ  CONST_57   O2    C26  C25  C24  180.00   0.0  0
 JNJ  CONST_58   C23   C22  C21  C27  180.00   0.0  0
 JNJ  CONST_59   C25   C26  C21  C27  180.00   0.0  0
 JNJ  CONST_60   O2    C26  C21  C27    0.00   0.0  0
 JNJ  CONST_61   C26   O2   N7   C27    0.00   0.0  0
 JNJ  CONST_62   C6    C7   N2   N1   180.00   0.0  0
 JNJ  CONST_63   C5    C6   C7   N2   180.00   0.0  0
 JNJ  CONST_64   C25   C24  C23  N2   180.00   0.0  0
 JNJ  CONST_65   C23   N2   C7   C6     0.00   0.0  0
 JNJ  CONST_66   N4    C15  C16  N3     0.00   0.0  0
 JNJ  CONST_67   C26   C25  C24  C23    0.00   0.0  0
 JNJ  CONST_68   C26   C21  C22  C23    0.00   0.0  0
 JNJ  CONST_69   N7    O2   C26  C25  180.00   0.0  0
 JNJ  CONST_70   N7    C27  C21  C26    0.00   0.0  0
 JNJ  CONST_71   F1    C6   C7   C2   180.00   0.0  0
 JNJ  CONST_72   C20   C1   C2   C3     0.00   0.0  0
 JNJ  CONST_73   C20   C1   C2   C7   180.00   0.0  0
 JNJ  CONST_74   C17   C14  N3   C8     0.00   0.0  0
 JNJ  CONST_75   F2    C10  C9   C8   180.00   0.0  0
 JNJ  CONST_76   F1    C6   C5   C11    0.00   0.0  0
 JNJ  CONST_77   F2    C10  C11  C12  180.00   0.0  0
 JNJ  CONST_78   C17   C14  N4   C15  180.00   0.0  0
 JNJ  CONST_79   C17   C14  N3   C16  180.00   0.0  0
 JNJ  CONST_80   N2    N1   C1   C20  180.00   0.0  0
 JNJ  CONST_81   N8    C27  C21  C22    0.00   0.0  0
 JNJ  CONST_82   F1    C6   C7   N2     0.00   0.0  0
 JNJ  CONST_83   F1    C6   C5   C4   180.00   0.0  0
 JNJ  CONST_84   F2    C10  C11  C5     0.00   0.0  0
 JNJ  CONST_85   N8    C27  C21  C26  180.00   0.0  0
 JNJ  CONST_86   N8    C27  N7   O2   180.00   0.0  0
 JNJ  CONST_87   H3    C3   C2   C1     0.00   0.0  0
 JNJ  CONST_88   H4    C4   C3   C2   180.00   0.0  0
 JNJ  CONST_89   H16   C16  N3   C8     0.00   0.0  0
 JNJ  CONST_90   H12   C12  C13  C8   180.00   0.0  0
 JNJ  CONST_91   H13   C13  C8   C9   180.00   0.0  0
 JNJ  CONST_92   H9    C9   C10  C11  180.00   0.0  0
 JNJ  CONST_93   H15   C15  N4   C14  180.00   0.0  0
 JNJ  CONST_94   H25   C25  C26  C21  180.00   0.0  0
 JNJ  CONST_95   H24   C24  C23  C22  180.00   0.0  0
 JNJ  CONST_96   H22   C22  C23  C24  180.00   0.0  0
 JNJ  CONST_98   HN82  N8   C27  C21  180.00   0.0  0
 JNJ  CONST_99   HN61  N6   C20  C1     0.00   0.0  0
 JNJ  CONST_100  HN62  N6   C20  C1   180.00   0.0  0
 JNJ  Var_01     O1    C20  C1   C2    -0.18  30.0  2
 JNJ  Var_02     N5    C17  C14  N3   -51.18  30.0  2
 JNJ  Var_03     C19   N5   C17  C14  -68.28  30.0  2
 JNJ  Var_04     H181  C18  N5   C19   57.95  30.0  3
 JNJ  Var_05     H191  C19  N5   C17  -63.90  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
 JNJ  plan-1  C8    0.020
 JNJ  plan-1  C14   0.020
 JNJ  plan-1  C15   0.020
 JNJ  plan-1  C16   0.020
 JNJ  plan-1  N3    0.020
 JNJ  plan-1  N4    0.020
 JNJ  plan-1  H15   0.020
 JNJ  plan-1  H16   0.020
 JNJ  plan-1  C17   0.020
 JNJ  plan-2  C8    0.020
 JNJ  plan-2  C9    0.020
 JNJ  plan-2  C10   0.020
 JNJ  plan-2  C11   0.020
 JNJ  plan-2  C12   0.020
 JNJ  plan-2  C13   0.020
 JNJ  plan-2  C5    0.020
 JNJ  plan-2  N3    0.020
 JNJ  plan-2  H9    0.020
 JNJ  plan-2  H12   0.020
 JNJ  plan-2  H13   0.020
 JNJ  plan-2  F2    0.020
 JNJ  plan-3  C1    0.020
 JNJ  plan-3  C2    0.020
 JNJ  plan-3  C3    0.020
 JNJ  plan-3  C7    0.020
 JNJ  plan-3  C11   0.020
 JNJ  plan-3  C20   0.020
 JNJ  plan-3  N1    0.020
 JNJ  plan-3  N2    0.020
 JNJ  plan-3  C4    0.020
 JNJ  plan-3  C5    0.020
 JNJ  plan-3  C6    0.020
 JNJ  plan-3  F1    0.020
 JNJ  plan-3  C23   0.020
 JNJ  plan-3  H3    0.020
 JNJ  plan-3  H4    0.020
 JNJ  plan-4  C21   0.020
 JNJ  plan-4  C22   0.020
 JNJ  plan-4  C24   0.020
 JNJ  plan-4  C27   0.020
 JNJ  plan-4  N2    0.020
 JNJ  plan-4  C23   0.020
 JNJ  plan-4  C25   0.020
 JNJ  plan-4  C26   0.020
 JNJ  plan-4  O2    0.020
 JNJ  plan-4  N7    0.020
 JNJ  plan-4  H22   0.020
 JNJ  plan-4  H24   0.020
 JNJ  plan-4  H25   0.020
 JNJ  plan-4  N8    0.020
 JNJ  plan-5  C1    0.020
 JNJ  plan-5  C20   0.020
 JNJ  plan-5  O1    0.020
 JNJ  plan-5  HN61  0.020
 JNJ  plan-5  HN62  0.020
 JNJ  plan-5  N6    0.020
 JNJ  plan-6  C27   0.020
 JNJ  plan-6  HN81  0.020
 JNJ  plan-6  HN82  0.020
 JNJ  plan-6  N8    0.020

