# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 04:48:17 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
#
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
 1J4  1J4  4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  74  40  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1J4
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
 1J4  O7   O  O     0  -0.486   -5.3961  -0.7517  -2.2962
 1J4  C6   C  C     0   0.533   -5.0530  -0.2445  -1.2381
 1J4  N8   N  NH1   0  -0.643   -5.9198   0.1726  -0.2997
 1J4  C9   C  CH1   0  -0.065   -7.3592   0.0711  -0.4331
 1J4  C10  C  CH2   0  -0.431   -7.8897  -1.2941  -0.0023
 1J4  C11  C  CH2   0  -0.284   -9.4078  -1.3223  -0.0869
 1J4  N12  N  NT    0  -0.409   -9.9966  -0.2740   0.7247
 1J4  C13  C  CH3   0  -0.518  -11.4392  -0.3555   0.7336
 1J4  C14  C  CH2   0  -0.280   -9.5486   1.0368   0.2946
 1J4  C15  C  CH2   0  -0.451   -8.0362   1.1642   0.3834
 1J4  C5   C  CR6   0  -0.263   -3.6177  -0.0057  -0.9045
 1J4  C4   C  CR16  0  -0.402   -3.2043   1.2015  -0.3266
 1J4  C3   C  CR6   0   0.335   -1.8761   1.4504  -0.0516
 1J4  O2   O  O2    0  -0.486   -1.4055   2.5924   0.4867
 1J4  C1   C  CH3   0  -0.437   -2.3255   3.6012   0.8578
 1J4  C16  C  CR6   0   0.561   -2.6404  -0.9375  -1.1845
 1J4  F17  F  F     0  -0.306   -2.9808  -2.1234  -1.7099
 1J4  C18  C  CR16  0  -0.492   -1.3013  -0.7296  -0.9085
 1J4  C19  C  CR6   0   0.304   -0.8952   0.4712  -0.3401
 1J4  N20  N  NH1   0  -0.765    0.4062   0.8037  -0.0188
 1J4  C21  C  CR6   0   0.615    1.5719   0.1144  -0.1616
 1J4  N22  N  N     0  -0.460    1.5812  -1.0907  -0.7151
 1J4  C23  C  CR16  0   0.006    2.7556  -1.6940  -0.8041
 1J4  C24  C  CR6   0   0.152    3.9289  -1.1087  -0.3662
 1J4  N25  N  NT    0  -0.552    5.1757  -1.7515  -0.4909
 1J4  C26  C  CH3   0  -0.551    5.6019  -2.2466  -1.7971
 1J4  C27  C  C     0   0.410    6.0760  -1.8063   0.5161
 1J4  O28  O  O     0  -0.441    7.1930  -2.2585   0.3843
 1J4  N40  N  N     0  -0.442    2.6461   0.7643   0.2970
 1J4  C39  C  CR6   0   0.428    3.8131   0.1722   0.1882
 1J4  N33  N  NT    0  -0.512    4.9408   0.8541   0.6881
 1J4  C32  C  CH2   0  -0.428    5.4702   0.2767   1.9071
 1J4  C29  C  CT    0   0.673    5.6273  -1.2434   1.8779
 1J4  F30  F  F     0  -0.337    4.4542  -1.8522   2.2262
 1J4  F31  F  F     0  -0.323    6.5305  -1.6230   2.8072
 1J4  C34  C  CH1   0  -0.087    5.9302   1.2937  -0.3009
 1J4  C35  C  CH2   0  -0.468    5.3204   1.7433  -1.6237
 1J4  C36  C  CH2   0  -0.452    6.4800   2.4777  -2.2959
 1J4  C37  C  CH2   0  -0.445    7.2645   3.1410  -1.1412
 1J4  C38  C  CH2   0  -0.445    6.6852   2.5452   0.1545
 1J4  H1   H  HNH1  0   0.401   -5.5585   0.4390   0.6034
 1J4  H2   H  HCH1  0   0.239   -7.6036   0.2242  -1.4884
 1J4  H3   H  HCH2  0   0.242   -7.4713  -2.0798  -0.6341
 1J4  H4   H  HCH2  0   0.221   -7.5752  -1.4961   1.0259
 1J4  H5   H  HCH2  0   0.188   -9.7137  -1.2342  -1.1460
 1J4  H6   H  HCH2  0   0.239   -9.7795  -2.2878   0.2643
 1J4  H8   H  HCH3  0   0.232  -11.7566  -1.3411   1.0767
 1J4  H9   H  HCH3  0   0.232  -11.8523   0.3869   1.4185
 1J4  H10  H  HCH3  0   0.190  -11.8913  -0.1834  -0.2563
 1J4  H11  H  HCH2  0   0.189   -9.8728   1.2514  -0.7400
 1J4  H12  H  HCH2  0   0.239  -10.0153   1.7935   0.9298
 1J4  H13  H  HCH2  0   0.226   -7.7300   1.0838   1.4318
 1J4  H14  H  HCH2  0   0.246   -7.7290   2.1498   0.0276
 1J4  H15  H  HCR6  0   0.296   -3.9487   1.9598  -0.1227
 1J4  H16  H  HCH3  0   0.267   -1.7391   4.4094   1.2863
 1J4  H17  H  HCH3  0   0.235   -2.8769   3.9813  -0.0055
 1J4  H18  H  HCH3  0   0.234   -3.0368   3.2426   1.6056
 1J4  H19  H  HCR6  0   0.311   -0.5828  -1.5024  -1.1305
 1J4  H20  H  HNH1  0   0.418    0.5275   1.7085   0.4125
 1J4  H21  H  HCR6  0   0.296    2.7614  -2.6843  -1.2475
 1J4  H22  H  HCH3  0   0.260    6.4652  -1.6865  -2.1570
 1J4  H23  H  HCH3  0   0.266    5.8612  -3.3022  -1.7505
 1J4  H24  H  HCH3  0   0.265    4.7912  -2.1180  -2.5067
 1J4  H25  H  HCH2  0   0.292    6.4474   0.7187   2.1020
 1J4  H26  H  HCH2  0   0.297    4.8330   0.5269   2.7611
 1J4  H27  H  HCH1  0   0.225    6.6740   0.5111  -0.5162
 1J4  H28  H  HCH2  0   0.246    4.9319   0.9263  -2.2343
 1J4  H29  H  HCH2  0   0.236    4.4946   2.4331  -1.4247
 1J4  H30  H  HCH2  0   0.231    7.1152   1.7616  -2.8207
 1J4  H31  H  HCH2  0   0.239    6.1327   3.1953  -3.0388
 1J4  H32  H  HCH2  0   0.233    8.3316   2.9362  -1.2298
 1J4  H33  H  HCH2  0   0.235    7.1526   4.2251  -1.1487
 1J4  H34  H  HCH2  0   0.231    5.9682   3.2302   0.6135
 1J4  H35  H  HCH2  0   0.243    7.4558   2.3359   0.8980

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
 1J4  C1   O2   single    1.415  0.020  1.415
 1J4  O2   C3   single    1.347  0.020  1.347
 1J4  O7   C6   double    1.222  0.020  1.222
 1J4  C4   C3   aromatic  1.379  0.020  1.379
 1J4  C4   C5   aromatic  1.401  0.020  1.401
 1J4  C3   C19  aromatic  1.416  0.020  1.416
 1J4  C6   C5   single    1.493  0.020  1.493
 1J4  C6   N8   single    1.344  0.020  1.344
 1J4  C5   C16  aromatic  1.379  0.020  1.379
 1J4  C19  N20  single    1.381  0.020  1.381
 1J4  C19  C18  aromatic  1.389  0.020  1.389
 1J4  N20  C21  single    1.362  0.020  1.362
 1J4  C9   N8   single    1.449  0.020  1.449
 1J4  C9   C15  single    1.523  0.020  1.523
 1J4  C9   C10  single    1.527  0.020  1.527
 1J4  C16  C18  aromatic  1.383  0.020  1.383
 1J4  C16  F17  single    1.341  0.020  1.341
 1J4  N22  C21  aromatic  1.326  0.020  1.326
 1J4  N22  C23  aromatic  1.323  0.020  1.323
 1J4  C21  N40  aromatic  1.337  0.020  1.337
 1J4  C15  C14  single    1.520  0.020  1.520
 1J4  C10  C11  single    1.521  0.020  1.521
 1J4  C14  N12  single    1.450  0.020  1.450
 1J4  C11  N12  single    1.451  0.020  1.451
 1J4  C23  C24  aromatic  1.382  0.020  1.382
 1J4  N40  C39  aromatic  1.313  0.020  1.313
 1J4  N12  C13  single    1.445  0.020  1.445
 1J4  C24  C39  aromatic  1.401  0.020  1.401
 1J4  C24  N25  single    1.408  0.020  1.408
 1J4  C26  N25  single    1.461  0.020  1.461
 1J4  C39  N33  single    1.410  0.020  1.410
 1J4  N25  C27  single    1.352  0.020  1.352
 1J4  C34  N33  single    1.466  0.020  1.466
 1J4  C34  C38  single    1.531  0.020  1.531
 1J4  C34  C35  single    1.524  0.020  1.524
 1J4  N33  C32  single    1.449  0.020  1.449
 1J4  C38  C37  single    1.539  0.020  1.539
 1J4  C35  C36  single    1.528  0.020  1.528
 1J4  C27  O28  double    1.212  0.020  1.212
 1J4  C27  C29  single    1.540  0.020  1.540
 1J4  C32  C29  single    1.528  0.020  1.528
 1J4  C37  C36  single    1.546  0.020  1.546
 1J4  C29  F31  single    1.350  0.020  1.350
 1J4  C29  F30  single    1.367  0.020  1.367
 1J4  N8   H1   single    0.860  0.020  1.020
 1J4  C9   H2   single    0.970  0.020  1.090
 1J4  C10  H3   single    0.970  0.020  1.090
 1J4  C10  H4   single    0.970  0.020  1.090
 1J4  C11  H5   single    0.970  0.020  1.090
 1J4  C11  H6   single    0.970  0.020  1.090
 1J4  C13  H8   single    0.970  0.020  1.090
 1J4  C13  H9   single    0.970  0.020  1.090
 1J4  C13  H10  single    0.970  0.020  1.090
 1J4  C14  H11  single    0.970  0.020  1.090
 1J4  C14  H12  single    0.970  0.020  1.090
 1J4  C15  H13  single    0.970  0.020  1.090
 1J4  C15  H14  single    0.970  0.020  1.090
 1J4  C4   H15  single    0.930  0.020  1.080
 1J4  C1   H16  single    0.970  0.020  1.090
 1J4  C1   H17  single    0.970  0.020  1.090
 1J4  C1   H18  single    0.970  0.020  1.090
 1J4  C18  H19  single    0.930  0.020  1.080
 1J4  N20  H20  single    0.860  0.020  1.020
 1J4  C23  H21  single    0.930  0.020  1.080
 1J4  C26  H22  single    0.970  0.020  1.090
 1J4  C26  H23  single    0.970  0.020  1.090
 1J4  C26  H24  single    0.970  0.020  1.090
 1J4  C32  H25  single    0.970  0.020  1.090
 1J4  C32  H26  single    0.970  0.020  1.090
 1J4  C34  H27  single    0.970  0.020  1.090
 1J4  C35  H28  single    0.970  0.020  1.090
 1J4  C35  H29  single    0.970  0.020  1.090
 1J4  C36  H30  single    0.970  0.020  1.090
 1J4  C36  H31  single    0.970  0.020  1.090
 1J4  C37  H32  single    0.970  0.020  1.090
 1J4  C37  H33  single    0.970  0.020  1.090
 1J4  C38  H34  single    0.970  0.020  1.090
 1J4  C38  H35  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
 1J4  C5   C6   N8   114.48  3.000
 1J4  N8   C6   O7   123.51  3.000
 1J4  C5   C6   O7   121.98  3.000
 1J4  H1   N8   C9   117.18  3.000
 1J4  H1   N8   C6   118.44  3.000
 1J4  C9   N8   C6   123.68  3.000
 1J4  H2   C9   C15  108.51  3.000
 1J4  H2   C9   C10  108.64  3.000
 1J4  C15  C9   C10  109.63  3.000
 1J4  H2   C9   N8   107.52  3.000
 1J4  C10  C9   N8   112.44  3.000
 1J4  C15  C9   N8   109.99  3.000
 1J4  H4   C10  H3   107.52  3.000
 1J4  H4   C10  C11  109.62  3.000
 1J4  H3   C10  C11  109.70  3.000
 1J4  H4   C10  C9   109.29  3.000
 1J4  H3   C10  C9   110.31  3.000
 1J4  C11  C10  C9   110.35  3.000
 1J4  H6   C11  H5   106.51  3.000
 1J4  H6   C11  N12  108.70  3.000
 1J4  H5   C11  N12  111.47  3.000
 1J4  H6   C11  C10  109.76  3.000
 1J4  H5   C11  C10  109.14  3.000
 1J4  N12  C11  C10  111.14  3.000
 1J4  C14  N12  C13  111.17  3.000
 1J4  C13  N12  C11  111.59  3.000
 1J4  C14  N12  C11  111.21  3.000
 1J4  H10  C13  H9   107.60  3.000
 1J4  H10  C13  H8   107.72  3.000
 1J4  H9   C13  H8   107.89  3.000
 1J4  H10  C13  N12  113.29  3.000
 1J4  H9   C13  N12  110.09  3.000
 1J4  H8   C13  N12  110.08  3.000
 1J4  H12  C14  H11  106.53  3.000
 1J4  H12  C14  C15  109.44  3.000
 1J4  H11  C14  C15  109.28  3.000
 1J4  H12  C14  N12  108.76  3.000
 1J4  H11  C14  N12  111.25  3.000
 1J4  C15  C14  N12  111.45  3.000
 1J4  H14  C15  H13  107.43  3.000
 1J4  H14  C15  C14  109.67  3.000
 1J4  H13  C15  C14  109.14  3.000
 1J4  H14  C15  C9   110.36  3.000
 1J4  H13  C15  C9   109.65  3.000
 1J4  C14  C15  C9   110.53  3.000
 1J4  C16  C5   C4   117.19  3.000
 1J4  C16  C5   C6   121.86  3.000
 1J4  C4   C5   C6   120.92  3.000
 1J4  H15  C4   C3   119.90  3.000
 1J4  H15  C4   C5   118.60  3.000
 1J4  C3   C4   C5   121.47  3.000
 1J4  C19  C3   O2   115.19  3.000
 1J4  C19  C3   C4   120.12  3.000
 1J4  O2   C3   C4   124.69  3.000
 1J4  C1   O2   C3   118.82  3.000
 1J4  H18  C1   H17  109.05  3.000
 1J4  H18  C1   H16  109.00  3.000
 1J4  H17  C1   H16  108.97  3.000
 1J4  H18  C1   O2   111.65  3.000
 1J4  H17  C1   O2   111.65  3.000
 1J4  H16  C1   O2   106.44  3.000
 1J4  C18  C16  F17  117.19  3.000
 1J4  F17  C16  C5   119.82  3.000
 1J4  C18  C16  C5   122.96  3.000
 1J4  H19  C18  C19  120.59  3.000
 1J4  H19  C18  C16  119.76  3.000
 1J4  C19  C18  C16  119.65  3.000
 1J4  N20  C19  C18  125.36  3.000
 1J4  C18  C19  C3   118.60  3.000
 1J4  N20  C19  C3   116.04  3.000
 1J4  H20  N20  C21  113.31  3.000
 1J4  H20  N20  C19  115.36  3.000
 1J4  C21  N20  C19  131.33  3.000
 1J4  N40  C21  N22  125.40  3.000
 1J4  N40  C21  N20  113.95  3.000
 1J4  N22  C21  N20  120.65  3.000
 1J4  C23  N22  C21  116.66  3.000
 1J4  H21  C23  C24  120.75  3.000
 1J4  H21  C23  N22  116.64  3.000
 1J4  C24  C23  N22  122.61  3.000
 1J4  C39  C24  N25  121.72  3.000
 1J4  N25  C24  C23  122.02  3.000
 1J4  C39  C24  C23  116.26  3.000
 1J4  C27  N25  C26  117.26  3.000
 1J4  C27  N25  C24  122.84  3.000
 1J4  C26  N25  C24  119.49  3.000
 1J4  H24  C26  H23  108.73  3.000
 1J4  H24  C26  H22  108.35  3.000
 1J4  H23  C26  H22  108.90  3.000
 1J4  H24  C26  N25  109.06  3.000
 1J4  H23  C26  N25  111.11  3.000
 1J4  H22  C26  N25  110.62  3.000
 1J4  C29  C27  O28  120.06  3.000
 1J4  C29  C27  N25  116.72  3.000
 1J4  O28  C27  N25  123.22  3.000
 1J4  C39  N40  C21  117.81  3.000
 1J4  N33  C39  N40  117.61  3.000
 1J4  N33  C39  C24  121.11  3.000
 1J4  N40  C39  C24  121.25  3.000
 1J4  C34  N33  C32  116.12  3.000
 1J4  C32  N33  C39  113.45  3.000
 1J4  C34  N33  C39  116.47  3.000
 1J4  H26  C32  H25  106.84  3.000
 1J4  H26  C32  C29  107.59  3.000
 1J4  H25  C32  C29  108.33  3.000
 1J4  H26  C32  N33  110.64  3.000
 1J4  H25  C32  N33  108.44  3.000
 1J4  C29  C32  N33  114.70  3.000
 1J4  F31  C29  F30  105.87  3.000
 1J4  F30  C29  C32  110.48  3.000
 1J4  F31  C29  C32  109.59  3.000
 1J4  F30  C29  C27  108.21  3.000
 1J4  F31  C29  C27  108.11  3.000
 1J4  C32  C29  C27  114.22  3.000
 1J4  H27  C34  C38  107.82  3.000
 1J4  H27  C34  C35  108.07  3.000
 1J4  C38  C34  C35  102.37  3.000
 1J4  H27  C34  N33  112.01  3.000
 1J4  C35  C34  N33  113.81  3.000
 1J4  C38  C34  N33  112.16  3.000
 1J4  H29  C35  H28  107.75  3.000
 1J4  H29  C35  C36  110.47  3.000
 1J4  H28  C35  C36  112.56  3.000
 1J4  H29  C35  C34  109.27  3.000
 1J4  H28  C35  C34  114.02  3.000
 1J4  C36  C35  C34  102.70  3.000
 1J4  H31  C36  H30  106.84  3.000
 1J4  H31  C36  C37  112.86  3.000
 1J4  H30  C36  C37  110.21  3.000
 1J4  H31  C36  C35  111.99  3.000
 1J4  H30  C36  C35  109.74  3.000
 1J4  C37  C36  C35  105.23  3.000
 1J4  H33  C37  H32  106.66  3.000
 1J4  H33  C37  C38  110.62  3.000
 1J4  H32  C37  C38  111.35  3.000
 1J4  H33  C37  C36  111.70  3.000
 1J4  H32  C37  C36  110.82  3.000
 1J4  C38  C37  C36  105.77  3.000
 1J4  H35  C38  H34  107.31  3.000
 1J4  H35  C38  C37  112.47  3.000
 1J4  H34  C38  C37  110.97  3.000
 1J4  H35  C38  C34  113.21  3.000
 1J4  H34  C38  C34  108.29  3.000
 1J4  C37  C38  C34  104.57  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
 1J4  CONST_01  C19  C3   C4   C5      0.00   0.0  0
 1J4  CONST_02  C19  C18  C16  C5      0.00   0.0  0
 1J4  CONST_03  C18  C19  C3   C4      0.00   0.0  0
 1J4  CONST_04  C18  C16  C5   C4      0.00   0.0  0
 1J4  CONST_05  C16  C5   C4   C3      0.00   0.0  0
 1J4  CONST_06  C16  C18  C19  C3      0.00   0.0  0
 1J4  CONST_07  C24  C23  N22  C21     0.00   0.0  0
 1J4  CONST_08  C24  C39  N40  C21     0.00   0.0  0
 1J4  CONST_09  C39  N40  C21  N22     0.00   0.0  0
 1J4  CONST_10  C39  C24  C23  N22     0.00   0.0  0
 1J4  CONST_11  N40  C21  N22  C23     0.00   0.0  0
 1J4  CONST_12  N40  C39  C24  C23     0.00   0.0  0
 1J4  CONST_13  C29  C27  N25  C24     0.00   0.0  0
 1J4  CONST_14  C3   C4   C5   C6    180.00   0.0  0
 1J4  CONST_15  C18  C16  C5   C6    180.00   0.0  0
 1J4  CONST_16  O2   C3   C4   C5    180.00   0.0  0
 1J4  CONST_17  N20  C19  C3   C4    180.00   0.0  0
 1J4  CONST_18  F17  C16  C5   C4    180.00   0.0  0
 1J4  CONST_19  C18  C19  C3   O2    180.00   0.0  0
 1J4  CONST_20  N20  C19  C18  C16   180.00   0.0  0
 1J4  CONST_21  C19  C18  C16  F17   180.00   0.0  0
 1J4  CONST_22  C23  N22  C21  N20   180.00   0.0  0
 1J4  CONST_23  C39  N40  C21  N20   180.00   0.0  0
 1J4  CONST_24  O28  C27  N25  C24   180.00   0.0  0
 1J4  CONST_25  C29  C27  N25  C26   180.00   0.0  0
 1J4  CONST_26  H19  C18  C16  C5    180.00   0.0  0
 1J4  CONST_27  H15  C4   C5   C16   180.00   0.0  0
 1J4  CONST_28  H21  C23  N22  C21   180.00   0.0  0
 1J4  CONST_29  C5   C6   N8   C9    180.00   0.0  0
 1J4  CONST_30  O28  C27  N25  C26     0.00   0.0  0
 1J4  CONST_31  C9   N8   C6   O7      0.00   0.0  0
 1J4  CONST_32  H1   N8   C6   C5      0.00   0.0  0
 1J4  Var_01    N12  C14  C15  C9     56.54  30.0  1
 1J4  Var_02    N12  C11  C10  C9    -57.28  30.0  1
 1J4  Var_03    C14  N12  C11  C10    59.67  30.0  1
 1J4  Var_04    C15  C14  N12  C11   -59.31  30.0  1
 1J4  Var_05    C27  N25  C24  C23  -134.19  30.0  1
 1J4  Var_06    C34  N33  C39  C24    68.66  30.0  1
 1J4  Var_07    C32  C29  C27  N25   -69.96  30.0  1
 1J4  Var_08    N33  C32  C29  C27    36.84  30.0  1
 1J4  Var_09    C29  C32  N33  C39    46.67  30.0  1
 1J4  Var_10    C36  C37  C38  C34    16.77  30.0  1
 1J4  Var_11    C37  C36  C35  C34   -33.76  30.0  1
 1J4  Var_12    C38  C37  C36  C35    10.45  30.0  1
 1J4  Var_13    C21  N20  C19  C3   -179.76  30.0  2
 1J4  Var_14    N22  C21  N20  C19     1.32  30.0  2
 1J4  Var_15    C4   C5   C6   O7    136.21  30.0  2
 1J4  Var_16    C19  C3   O2   C1   -177.35  30.0  2
 1J4  Var_17    H8   C13  N12  C11    56.25  30.0  3
 1J4  Var_18    H22  C26  N25  C24   113.31  30.0  3
 1J4  Var_19    H16  C1   O2   C3    178.61  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
 1J4  chir_01  C9   N8   C15  C10  positiv
 1J4  chir_02  C34  N33  C38  C35  positiv

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
 1J4  plan-1  N20  0.020
 1J4  plan-1  C21  0.020
 1J4  plan-1  N22  0.020
 1J4  plan-1  C23  0.020
 1J4  plan-1  C24  0.020
 1J4  plan-1  N25  0.020
 1J4  plan-1  N40  0.020
 1J4  plan-1  C39  0.020
 1J4  plan-1  N33  0.020
 1J4  plan-1  H21  0.020
 1J4  plan-2  C6   0.020
 1J4  plan-2  C5   0.020
 1J4  plan-2  C4   0.020
 1J4  plan-2  C3   0.020
 1J4  plan-2  O2   0.020
 1J4  plan-2  C16  0.020
 1J4  plan-2  F17  0.020
 1J4  plan-2  C18  0.020
 1J4  plan-2  C19  0.020
 1J4  plan-2  N20  0.020
 1J4  plan-2  H15  0.020
 1J4  plan-2  H19  0.020
 1J4  plan-3  C24  0.020
 1J4  plan-3  N25  0.020
 1J4  plan-3  C26  0.020
 1J4  plan-3  C27  0.020
 1J4  plan-3  O28  0.020
 1J4  plan-3  C29  0.020
 1J4  plan-4  O7   0.020
 1J4  plan-4  C6   0.020
 1J4  plan-4  N8   0.020
 1J4  plan-4  C9   0.020
 1J4  plan-4  C5   0.020
 1J4  plan-4  H1   0.020

