# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:29:11 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
#
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
 JNI  JNI  ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine  ligand  69  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JNI
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
 JNI  C2   C  CR6   0   0.534   5.6866   2.0654  -1.7549
 JNI  C4   C  CR16  0  -0.035   5.8796   2.7226   0.3847
 JNI  C5   C  CR16  0  -0.432   4.8620   1.8876   0.7799
 JNI  C6   C  CR6   0   0.552   4.2681   1.1163  -0.2412
 JNI  C11  C  CR16  0  -0.287   2.0715  -2.8730  -0.4436
 JNI  C12  C  CR16  0  -0.243   2.4247  -4.2147  -0.3710
 JNI  C15  C  CR16  0  -0.296   4.1671  -2.3713  -1.4952
 JNI  C16  C  CR6   0   0.209   2.8674  -0.0589   1.3416
 JNI  C17  C  CR16  0  -0.215   3.7197  -0.8496   2.1044
 JNI  C18  C  CR16  0  -0.272   3.3604  -1.2406   3.3839
 JNI  C19  C  CR16  0  -0.237   2.1280  -0.8603   3.8978
 JNI  C21  C  CR6   0   0.077   1.6275   0.3361   1.8524
 JNI  C23  C  CR16  0  -0.296   1.0765   2.3949   0.5359
 JNI  C24  C  CR16  0  -0.228   0.1712   3.1468  -0.1971
 JNI  C27  C  CR16  0  -0.369  -0.6085   0.7117   0.8477
 JNI  C31  C  CR6   0   0.645  -5.3894   0.0126  -0.5571
 JNI  C33  C  CR16  0  -0.032  -3.1721  -0.4046  -0.3081
 JNI  C35  C  CH2   0  -0.310  -6.9280  -1.8605  -0.9706
 JNI  C36  C  CH2   0  -0.317  -8.0888  -2.2994  -0.0834
 JNI  C38  C  CH2   0  -0.317  -8.9348  -0.0638  -0.0214
 JNI  C39  C  CH2   0  -0.310  -7.7892   0.4179  -0.9055
 JNI  N1   N  NH2   0  -0.822   6.1177   2.1199  -3.0354
 JNI  N3   N  N     0  -0.485   6.3188   2.8351  -0.8661
 JNI  N7   N  N     0  -0.528   4.6907   1.2186  -1.4961
 JNI  N8   N  NT    0  -0.565   3.2323   0.2736   0.0123
 JNI  C9   C  CH2   0  -0.420   2.5679  -0.4813  -1.0441
 JNI  C10  C  CR6   0   0.135   2.9358  -1.9404  -1.0059
 JNI  C13  C  CR16  0  -0.267   3.6531  -4.6355  -0.8606
 JNI  C14  C  CR16  0  -0.244   4.5238  -3.7099  -1.4249
 JNI  C20  C  CR16  0  -0.319   1.2705  -0.0856   3.1333
 JNI  C22  C  CR6   0   0.071   0.6911   1.1626   1.0605
 JNI  C25  C  CR16  0  -0.330  -1.1143   2.6789  -0.4242
 JNI  C26  C  CR6   0   0.127  -1.5254   1.4528   0.1011
 JNI  C28  C  CR6   0  -0.101  -2.8840   0.9471  -0.1310
 JNI  C29  C  CR16  0  -0.033  -4.0025   1.7752  -0.2041
 JNI  N30  N  N     0  -0.469  -5.2262   1.3363  -0.4122
 JNI  N32  N  N     0  -0.469  -4.3839  -0.8745  -0.5168
 JNI  N34  N  NT    0  -0.494  -6.6391  -0.4546  -0.7532
 JNI  N37  N  NH1   0  -0.580  -9.2705  -1.4641  -0.2133
 JNI  H1   H  HCR6  0   0.261   6.3732   3.3475   1.1219
 JNI  H2   H  HCR6  0   0.270   4.5434   1.8494   1.8096
 JNI  H3   H  HCR6  0   0.240   1.1117  -2.5485  -0.0578
 JNI  H4   H  HCR6  0   0.253   1.7405  -4.9298   0.0679
 JNI  H5   H  HCR6  0   0.250   4.8463  -1.6527  -1.9387
 JNI  H6   H  HCR6  0   0.262   4.6660  -1.1633   1.6823
 JNI  H7   H  HCR6  0   0.262   4.0330  -1.8526   3.9699
 JNI  H8   H  HCR6  0   0.261   1.8355  -1.1661   4.8936
 JNI  H10  H  HCR6  0   0.260   0.4714   4.1037  -0.6036
 JNI  H11  H  HCR6  0   0.253  -0.9062  -0.2373   1.2787
 JNI  H12  H  HCR6  0   0.258  -2.3744  -1.1416  -0.3000
 JNI  H13  H  HCH2  0   0.267  -6.0420  -2.4536  -0.7634
 JNI  H14  H  HCH2  0   0.230  -7.1943  -2.0157  -2.0241
 JNI  H15  H  HCH2  0   0.243  -8.3505  -3.3319  -0.3217
 JNI  H16  H  HCH2  0   0.226  -7.7645  -2.2813   0.9617
 JNI  H17  H  HCH2  0   0.226  -8.6624   0.0864   1.0281
 JNI  H18  H  HCH2  0   0.243  -9.8173   0.5485  -0.2156
 JNI  H19  H  HCH2  0   0.230  -8.1096   0.4106  -1.9554
 JNI  H20  H  HCH2  0   0.267  -7.5121   1.4371  -0.6524
 JNI  H21  H  HNH2  0   0.390   6.7034   2.8920  -3.3033
 JNI  H22  H  HNH2  0   0.390   5.5227   1.7407  -3.7517
 JNI  H23  H  HCH2  0   0.270   1.4884  -0.3623  -0.9282
 JNI  H24  H  HCH2  0   0.283   2.8440  -0.0364  -1.9969
 JNI  H25  H  HCR6  0   0.254   3.9307  -5.6805  -0.8077
 JNI  H26  H  HCR6  0   0.254   5.4808  -4.0333  -1.8139
 JNI  H27  H  HCR6  0   0.258   0.3144   0.2181   3.5414
 JNI  H28  H  HCR6  0   0.254  -1.7938   3.2653  -1.0296
 JNI  H29  H  HCR6  0   0.263  -3.8992   2.8486  -0.0734
 JNI  H30  H  HNH1  0   0.343  -9.6592  -1.5854  -1.1423
 JNI  H9   H  HCR6  0   0.255   2.0729   2.7783   0.7158

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
 JNI  C13  C14  aromatic  1.390  0.020  1.390
 JNI  C13  C12  aromatic  1.388  0.020  1.388
 JNI  C14  C15  aromatic  1.387  0.020  1.387
 JNI  C12  C11  aromatic  1.389  0.020  1.389
 JNI  C15  C10  aromatic  1.393  0.020  1.393
 JNI  C11  C10  aromatic  1.390  0.020  1.390
 JNI  C10  C9   single    1.505  0.020  1.505
 JNI  N1   C2   single    1.352  0.020  1.352
 JNI  N7   C2   aromatic  1.333  0.020  1.333
 JNI  N7   C6   aromatic  1.328  0.020  1.328
 JNI  C17  C18  aromatic  1.385  0.020  1.385
 JNI  C17  C16  aromatic  1.391  0.020  1.391
 JNI  C2   N3   aromatic  1.335  0.020  1.335
 JNI  C9   N8   single    1.458  0.020  1.458
 JNI  C18  C19  aromatic  1.388  0.020  1.388
 JNI  N8   C6   single    1.359  0.020  1.359
 JNI  N8   C16  single    1.418  0.020  1.418
 JNI  C6   C5   aromatic  1.411  0.020  1.411
 JNI  N3   C4   aromatic  1.330  0.020  1.330
 JNI  C16  C21  aromatic  1.398  0.020  1.398
 JNI  C5   C4   aromatic  1.374  0.020  1.374
 JNI  C19  C20  aromatic  1.386  0.020  1.386
 JNI  C21  C20  aromatic  1.395  0.020  1.395
 JNI  C21  C22  single    1.479  0.020  1.479
 JNI  C22  C23  aromatic  1.394  0.020  1.394
 JNI  C22  C27  aromatic  1.392  0.020  1.392
 JNI  C23  C24  aromatic  1.386  0.020  1.386
 JNI  C24  C25  aromatic  1.387  0.020  1.387
 JNI  C27  C26  aromatic  1.395  0.020  1.395
 JNI  C25  C26  aromatic  1.396  0.020  1.396
 JNI  C26  C28  single    1.468  0.020  1.468
 JNI  C28  C29  aromatic  1.394  0.020  1.394
 JNI  C28  C33  aromatic  1.393  0.020  1.393
 JNI  C29  N30  aromatic  1.317  0.020  1.317
 JNI  C33  N32  aromatic  1.316  0.020  1.316
 JNI  N30  C31  aromatic  1.342  0.020  1.342
 JNI  N32  C31  aromatic  1.342  0.020  1.342
 JNI  C31  N34  single    1.349  0.020  1.349
 JNI  C35  N34  single    1.452  0.020  1.452
 JNI  C35  C36  single    1.526  0.020  1.526
 JNI  N34  C39  single    1.452  0.020  1.452
 JNI  C36  N37  single    1.453  0.020  1.453
 JNI  C39  C38  single    1.525  0.020  1.525
 JNI  N37  C38  single    1.453  0.020  1.453
 JNI  C4   H1   single    0.930  0.020  1.080
 JNI  C5   H2   single    0.930  0.020  1.080
 JNI  C11  H3   single    0.930  0.020  1.080
 JNI  C12  H4   single    0.930  0.020  1.080
 JNI  C15  H5   single    0.930  0.020  1.080
 JNI  C17  H6   single    0.930  0.020  1.080
 JNI  C18  H7   single    0.930  0.020  1.080
 JNI  C19  H8   single    0.930  0.020  1.080
 JNI  C23  H9   single    0.930  0.020  1.080
 JNI  C24  H10  single    0.930  0.020  1.080
 JNI  C27  H11  single    0.930  0.020  1.080
 JNI  C33  H12  single    0.930  0.020  1.080
 JNI  C35  H13  single    0.970  0.020  1.090
 JNI  C35  H14  single    0.970  0.020  1.090
 JNI  C36  H15  single    0.970  0.020  1.090
 JNI  C36  H16  single    0.970  0.020  1.090
 JNI  C38  H17  single    0.970  0.020  1.090
 JNI  C38  H18  single    0.970  0.020  1.090
 JNI  C39  H19  single    0.970  0.020  1.090
 JNI  C39  H20  single    0.970  0.020  1.090
 JNI  N1   H21  single    0.890  0.020  1.040
 JNI  N1   H22  single    0.890  0.020  1.040
 JNI  C9   H23  single    0.970  0.020  1.090
 JNI  C9   H24  single    0.970  0.020  1.090
 JNI  C13  H25  single    0.930  0.020  1.080
 JNI  C14  H26  single    0.930  0.020  1.080
 JNI  C20  H27  single    0.930  0.020  1.080
 JNI  C25  H28  single    0.930  0.020  1.080
 JNI  C29  H29  single    0.930  0.020  1.080
 JNI  N37  H30  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
 JNI  N7   C2   N3   126.23  3.000
 JNI  N3   C2   N1   117.15  3.000
 JNI  N7   C2   N1   116.60  3.000
 JNI  H1   C4   N3   116.09  3.000
 JNI  H1   C4   C5   119.43  3.000
 JNI  N3   C4   C5   124.48  3.000
 JNI  H2   C5   C6   123.18  3.000
 JNI  H2   C5   C4   120.98  3.000
 JNI  C6   C5   C4   115.83  3.000
 JNI  N8   C6   N7   117.80  3.000
 JNI  N8   C6   C5   121.66  3.000
 JNI  N7   C6   C5   120.52  3.000
 JNI  H3   C11  C10  119.57  3.000
 JNI  H3   C11  C12  119.70  3.000
 JNI  C10  C11  C12  120.73  3.000
 JNI  H4   C12  C13  120.14  3.000
 JNI  H4   C12  C11  119.89  3.000
 JNI  C13  C12  C11  119.97  3.000
 JNI  H5   C15  C14  119.96  3.000
 JNI  H5   C15  C10  119.51  3.000
 JNI  C14  C15  C10  120.53  3.000
 JNI  N8   C16  C21  120.30  3.000
 JNI  C21  C16  C17  120.25  3.000
 JNI  N8   C16  C17  119.33  3.000
 JNI  H6   C17  C18  120.33  3.000
 JNI  H6   C17  C16  119.12  3.000
 JNI  C18  C17  C16  120.55  3.000
 JNI  H7   C18  C19  120.42  3.000
 JNI  H7   C18  C17  119.92  3.000
 JNI  C19  C18  C17  119.66  3.000
 JNI  H8   C19  C20  119.90  3.000
 JNI  H8   C19  C18  120.22  3.000
 JNI  C20  C19  C18  119.88  3.000
 JNI  C22  C21  C20  119.91  3.000
 JNI  C22  C21  C16  121.59  3.000
 JNI  C20  C21  C16  118.49  3.000
 JNI  H9   C23  C22  120.34  3.000
 JNI  H9   C23  C24  119.78  3.000
 JNI  C22  C23  C24  119.87  3.000
 JNI  H10  C24  C25  119.61  3.000
 JNI  H10  C24  C23  119.80  3.000
 JNI  C25  C24  C23  120.59  3.000
 JNI  H11  C27  C26  119.82  3.000
 JNI  H11  C27  C22  118.64  3.000
 JNI  C26  C27  C22  121.55  3.000
 JNI  N34  C31  N32  118.03  3.000
 JNI  N34  C31  N30  118.06  3.000
 JNI  N32  C31  N30  123.92  3.000
 JNI  H12  C33  N32  115.79  3.000
 JNI  H12  C33  C28  120.36  3.000
 JNI  N32  C33  C28  123.84  3.000
 JNI  H14  C35  H13  107.69  3.000
 JNI  H14  C35  N34  109.21  3.000
 JNI  H13  C35  N34  109.75  3.000
 JNI  H14  C35  C36  109.44  3.000
 JNI  H13  C35  C36  110.65  3.000
 JNI  N34  C35  C36  110.06  3.000
 JNI  H16  C36  H15  107.17  3.000
 JNI  H16  C36  N37  108.47  3.000
 JNI  H15  C36  N37  109.23  3.000
 JNI  H16  C36  C35  108.97  3.000
 JNI  H15  C36  C35  109.13  3.000
 JNI  N37  C36  C35  113.67  3.000
 JNI  H18  C38  H17  107.15  3.000
 JNI  H18  C38  N37  109.29  3.000
 JNI  H17  C38  N37  108.45  3.000
 JNI  H18  C38  C39  109.09  3.000
 JNI  H17  C38  C39  108.99  3.000
 JNI  N37  C38  C39  113.67  3.000
 JNI  H20  C39  H19  107.67  3.000
 JNI  H20  C39  N34  109.72  3.000
 JNI  H19  C39  N34  109.12  3.000
 JNI  H20  C39  C38  110.67  3.000
 JNI  H19  C39  C38  109.46  3.000
 JNI  N34  C39  C38  110.15  3.000
 JNI  H22  N1   H21  116.39  3.000
 JNI  H22  N1   C2   118.09  3.000
 JNI  H21  N1   C2   117.96  3.000
 JNI  C4   N3   C2   114.89  3.000
 JNI  C6   N7   C2   118.05  3.000
 JNI  C9   N8   C16  116.13  3.000
 JNI  C16  N8   C6   121.08  3.000
 JNI  C9   N8   C6   122.21  3.000
 JNI  H24  C9   H23  107.42  3.000
 JNI  H24  C9   C10  110.91  3.000
 JNI  H23  C9   C10  110.15  3.000
 JNI  H24  C9   N8   107.90  3.000
 JNI  H23  C9   N8   108.48  3.000
 JNI  C10  C9   N8   111.84  3.000
 JNI  C9   C10  C15  120.46  3.000
 JNI  C9   C10  C11  120.57  3.000
 JNI  C15  C10  C11  118.94  3.000
 JNI  H25  C13  C14  120.12  3.000
 JNI  H25  C13  C12  120.17  3.000
 JNI  C14  C13  C12  119.71  3.000
 JNI  H26  C14  C13  120.04  3.000
 JNI  H26  C14  C15  119.83  3.000
 JNI  C13  C14  C15  120.13  3.000
 JNI  H27  C20  C21  119.15  3.000
 JNI  H27  C20  C19  119.68  3.000
 JNI  C21  C20  C19  121.15  3.000
 JNI  C27  C22  C23  119.15  3.000
 JNI  C27  C22  C21  119.47  3.000
 JNI  C23  C22  C21  121.38  3.000
 JNI  H28  C25  C26  120.09  3.000
 JNI  H28  C25  C24  119.38  3.000
 JNI  C26  C25  C24  120.52  3.000
 JNI  C28  C26  C25  121.04  3.000
 JNI  C28  C26  C27  120.64  3.000
 JNI  C25  C26  C27  118.31  3.000
 JNI  C29  C28  C26  123.11  3.000
 JNI  C29  C28  C33  113.82  3.000
 JNI  C26  C28  C33  123.07  3.000
 JNI  H29  C29  N30  115.90  3.000
 JNI  H29  C29  C28  120.30  3.000
 JNI  N30  C29  C28  123.79  3.000
 JNI  C29  N30  C31  117.33  3.000
 JNI  C33  N32  C31  117.30  3.000
 JNI  C39  N34  C35  114.13  3.000
 JNI  C39  N34  C31  122.77  3.000
 JNI  C35  N34  C31  122.80  3.000
 JNI  H30  N37  C38  108.95  3.000
 JNI  H30  N37  C36  108.95  3.000
 JNI  C38  N37  C36  110.76  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
 JNI  CONST_01  C5   C6   N7   C2      0.00   0.0  0
 JNI  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 JNI  CONST_03  N7   C2   N3   C4      0.00   0.0  0
 JNI  CONST_04  N7   C6   C5   C4      0.00   0.0  0
 JNI  CONST_05  N3   C2   N7   C6      0.00   0.0  0
 JNI  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 JNI  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 JNI  CONST_08  C14  C15  C10  C11     0.00   0.0  0
 JNI  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 JNI  CONST_10  C15  C10  C11  C12     0.00   0.0  0
 JNI  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 JNI  CONST_12  C19  C20  C21  C16     0.00   0.0  0
 JNI  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 JNI  CONST_16  C20  C21  C16  C17     0.00   0.0  0
 JNI  CONST_17  C22  C21  C16  C17   180.00   0.0  0
 JNI  CONST_18  C21  C16  C17  C18     0.00   0.0  0
 JNI  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 JNI  CONST_20  C22  C21  C20  C19   180.00   0.0  0
 JNI  CONST_21  C24  C23  C22  C21   180.00   0.0  0
 JNI  CONST_22  C26  C27  C22  C21   180.00   0.0  0
 JNI  CONST_24  C26  C27  C22  C23     0.00   0.0  0
 JNI  CONST_25  C26  C25  C24  C23     0.00   0.0  0
 JNI  CONST_26  C27  C22  C23  C24     0.00   0.0  0
 JNI  CONST_27  C27  C26  C25  C24     0.00   0.0  0
 JNI  CONST_28  C28  C26  C25  C24   180.00   0.0  0
 JNI  CONST_32  C28  C29  N30  C31     0.00   0.0  0
 JNI  CONST_33  C28  C33  N32  C31     0.00   0.0  0
 JNI  CONST_35  N30  C29  C28  C33     0.00   0.0  0
 JNI  CONST_36  N30  C31  N32  C33     0.00   0.0  0
 JNI  CONST_37  C13  C14  C15  C10     0.00   0.0  0
 JNI  CONST_38  C13  C12  C11  C10     0.00   0.0  0
 JNI  CONST_39  C25  C24  C23  C22     0.00   0.0  0
 JNI  CONST_40  C25  C26  C27  C22     0.00   0.0  0
 JNI  CONST_41  C28  C26  C27  C22   180.00   0.0  0
 JNI  CONST_43  N30  C29  C28  C26   180.00   0.0  0
 JNI  CONST_44  N32  C33  C28  C26   180.00   0.0  0
 JNI  CONST_45  N32  C33  C28  C29     0.00   0.0  0
 JNI  CONST_46  N32  C31  N30  C29     0.00   0.0  0
 JNI  CONST_47  N34  C31  N32  C33   180.00   0.0  0
 JNI  CONST_48  N34  C31  N30  C29   180.00   0.0  0
 JNI  CONST_49  N8   C6   N7   C2    180.00   0.0  0
 JNI  CONST_50  N1   C2   N3   C4    180.00   0.0  0
 JNI  CONST_51  N8   C6   C5   C4    180.00   0.0  0
 JNI  CONST_52  N1   C2   N7   C6    180.00   0.0  0
 JNI  CONST_53  C9   C10  C11  C12   180.00   0.0  0
 JNI  CONST_54  N8   C16  C17  C18   180.00   0.0  0
 JNI  CONST_55  C20  C21  C16  N8    180.00   0.0  0
 JNI  CONST_56  C22  C21  C16  N8      0.00   0.0  0
 JNI  CONST_57  C14  C15  C10  C9    180.00   0.0  0
 JNI  CONST_58  H1   C4   N3   C2    180.00   0.0  0
 JNI  CONST_59  H25  C13  C12  C11   180.00   0.0  0
 JNI  CONST_60  H5   C15  C10  C11   180.00   0.0  0
 JNI  CONST_61  H26  C14  C13  C12   180.00   0.0  0
 JNI  CONST_62  H3   C11  C10  C15   180.00   0.0  0
 JNI  CONST_63  H7   C18  C17  C16   180.00   0.0  0
 JNI  CONST_64  H27  C20  C21  C16   180.00   0.0  0
 JNI  CONST_65  H8   C19  C18  C17   180.00   0.0  0
 JNI  CONST_66  H6   C17  C18  C19   180.00   0.0  0
 JNI  CONST_67  H9   C23  C22  C21     0.00   0.0  0
 JNI  CONST_68  H11  C27  C22  C21     0.00   0.0  0
 JNI  CONST_69  H28  C25  C24  C23   180.00   0.0  0
 JNI  CONST_70  H29  C29  N30  C31   180.00   0.0  0
 JNI  CONST_71  H12  C33  N32  C31   180.00   0.0  0
 JNI  CONST_72  H2   C5   C4   N3    180.00   0.0  0
 JNI  CONST_73  H4   C12  C11  C10   180.00   0.0  0
 JNI  CONST_74  H10  C24  C23  C22   180.00   0.0  0
 JNI  Var_01    C36  C35  N34  C31   132.60  30.0  1
 JNI  Var_02    C38  C39  N34  C31  -132.64  30.0  1
 JNI  Var_03    N30  C31  N34  C35   177.70  30.0  2
 JNI  Var_04    C38  N37  C36  C35   -52.72  30.0  1
 JNI  Var_05    C39  C38  N37  C36    52.63  30.0  1
 JNI  Var_06    N37  C36  C35  N34    52.87  30.0  1
 JNI  Var_07    N37  C38  C39  N34   -52.73  30.0  1
 JNI  Var_08    C16  N8   C6   C5    -12.03  30.0  2
 JNI  Var_09    C17  C16  N8   C6    -69.19  30.0  2
 JNI  Var_10    C10  C9   N8   C6    106.36  30.0  1
 JNI  Var_11    N8   C9   C10  C11   100.69  30.0  2

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
 JNI  plan-1  C16  0.020
 JNI  plan-1  C17  0.020
 JNI  plan-1  C18  0.020
 JNI  plan-1  C19  0.020
 JNI  plan-1  C21  0.020
 JNI  plan-1  N8   0.020
 JNI  plan-1  C20  0.020
 JNI  plan-1  C22  0.020
 JNI  plan-1  H6   0.020
 JNI  plan-1  H7   0.020
 JNI  plan-1  H8   0.020
 JNI  plan-1  H27  0.020
 JNI  plan-2  C2   0.020
 JNI  plan-2  C4   0.020
 JNI  plan-2  C5   0.020
 JNI  plan-2  C6   0.020
 JNI  plan-2  N1   0.020
 JNI  plan-2  N3   0.020
 JNI  plan-2  N7   0.020
 JNI  plan-2  N8   0.020
 JNI  plan-2  H1   0.020
 JNI  plan-2  H2   0.020
 JNI  plan-3  C11  0.020
 JNI  plan-3  C12  0.020
 JNI  plan-3  C15  0.020
 JNI  plan-3  C9   0.020
 JNI  plan-3  C10  0.020
 JNI  plan-3  C13  0.020
 JNI  plan-3  C14  0.020
 JNI  plan-3  H3   0.020
 JNI  plan-3  H4   0.020
 JNI  plan-3  H5   0.020
 JNI  plan-3  H25  0.020
 JNI  plan-3  H26  0.020
 JNI  plan-4  C21  0.020
 JNI  plan-4  C23  0.020
 JNI  plan-4  C24  0.020
 JNI  plan-4  C27  0.020
 JNI  plan-4  C22  0.020
 JNI  plan-4  C25  0.020
 JNI  plan-4  C26  0.020
 JNI  plan-4  C28  0.020
 JNI  plan-4  H10  0.020
 JNI  plan-4  H11  0.020
 JNI  plan-4  H28  0.020
 JNI  plan-4  H9   0.020
 JNI  plan-5  C31  0.020
 JNI  plan-5  C33  0.020
 JNI  plan-5  C26  0.020
 JNI  plan-5  C28  0.020
 JNI  plan-5  C29  0.020
 JNI  plan-5  N30  0.020
 JNI  plan-5  N32  0.020
 JNI  plan-5  N34  0.020
 JNI  plan-5  H12  0.020
 JNI  plan-5  H29  0.020
 JNI  plan-6  C2   0.020
 JNI  plan-6  N1   0.020
 JNI  plan-6  H21  0.020
 JNI  plan-6  H22  0.020

