# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:49:11 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C
#
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
 E5J  E5J  5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine  ligand  70  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E5J
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
 E5J  C4   C   CH2   0  -0.305   -6.3222   1.3896  -0.1855
 E5J  C14  C   CR6   0  -0.286    6.2915  -0.9853  -0.4192
 E5J  C5   C   CH2   0  -0.297   -6.4475  -0.9914  -0.5111
 E5J  C6   C   CR6   0   0.378   -4.3238   0.0308   0.0459
 E5J  C11  C   CR6   0   0.364   -2.3011  -1.2468   0.4729
 E5J  C9   C   CR16  0  -0.484   -3.6801  -1.1274   0.5090
 E5J  C10  C   CR16  0  -0.390   -3.5302   1.0669  -0.4449
 E5J  C12  C   CR16  0  -0.265   -2.1467   0.9394  -0.4874
 E5J  C13  C   CR6   0   0.231   -1.5086  -0.2019  -0.0370
 E5J  N1   N   NT    0  -0.506   -5.7187   0.1066   0.1131
 E5J  N2   N   NT    0  -0.415   -9.9937   0.3359  -0.0180
 E5J  C3   C   CH2   0  -0.462   -7.9129  -1.0010  -0.1129
 E5J  N3   N   NH1   0  -0.745   -0.1222  -0.3902  -0.1102
 E5J  CL1  CL  CL    0  -0.116    4.1222   3.2297   1.2125
 E5J  P1   P   P     0   1.049    7.4990   0.2816   0.0663
 E5J  O1   O   O2    0  -0.472   -1.6265  -2.3292   0.9061
 E5J  O2   O   O     0  -0.727    6.8307   1.5065   0.6514
 E5J  N4   N   NH1   0  -0.814    4.3969   0.3965   0.1511
 E5J  N5   N   N     0  -0.539    2.0955   0.0348   0.0335
 E5J  N6   N   N     0  -0.473    0.5235   1.6961   0.6652
 E5J  C1   C   CH1   0  -0.026   -8.5969   0.3236  -0.4421
 E5J  C2   C   CH2   0  -0.458   -7.7860   1.4319   0.2247
 E5J  C15  C   CR6   0   0.602    0.8533   0.4924   0.2119
 E5J  C16  C   CR6   0   0.325    4.8905  -0.8141  -0.3334
 E5J  C17  C   CH3   0  -0.437   -2.3537  -3.4315   1.4098
 E5J  C18  C   CH3   0  -0.889    8.6318  -0.5206   1.2238
 E5J  C19  C   CH3   0  -0.889    8.4684   0.6421  -1.4156
 E5J  C20  C   CR16  0  -0.263    6.8120  -2.1842  -0.9034
 E5J  C21  C   CR6   0   0.646    3.1201   0.8182   0.3204
 E5J  C22  C   CR16  0  -0.308    4.0737  -1.8762  -0.7451
 E5J  C23  C   CR16  0  -0.257    5.9957  -3.2244  -1.3076
 E5J  C24  C   CR16  0  -0.248    4.6228  -3.0540  -1.2215
 E5J  C25  C   CR6   0  -0.265    2.8607   2.1218   0.8128
 E5J  C26  C   CR16  0   0.011    1.5468   2.4903   0.9586
 E5J  H1   H   HCH2  0   0.251   -5.7880   2.1696   0.3587
 E5J  H2   H   HCH2  0   0.206   -6.2414   1.6362  -1.2567
 E5J  H3   H   HCH2  0   0.211   -6.3663  -0.9279  -1.6077
 E5J  H4   H   HCH2  0   0.253   -6.0060  -1.9425  -0.2205
 E5J  H5   H   HCH3  0   0.234  -11.6938   1.5416  -0.0052
 E5J  H6   H   HCH3  0   0.237  -10.2036   2.4129   0.2882
 E5J  H7   H   HCH3  0   0.190  -10.6072   1.8924  -1.3546
 E5J  H8   H   HCH3  0   0.190  -10.7158  -0.7398  -1.7202
 E5J  H9   H   HCH3  0   0.237  -10.4265  -1.7150  -0.2718
 E5J  H10  H   HCH3  0   0.235  -11.8078  -0.6411  -0.3337
 E5J  H11  H   HCR6  0   0.283   -4.2746  -1.9235   0.9355
 E5J  H12  H   HCR6  0   0.263   -3.9687   1.9752  -0.8317
 E5J  H13  H   HCR6  0   0.260   -1.5616   1.7497  -0.8981
 E5J  H15  H   HCH2  0   0.245   -8.3798  -1.8365  -0.6358
 E5J  H16  H   HCH2  0   0.224   -8.0050  -1.1964   0.9599
 E5J  H17  H   HNH1  0   0.400    0.2068  -1.3146  -0.3417
 E5J  H18  H   HNH1  0   0.447    5.1353   1.0573   0.4219
 E5J  H19  H   HCH1  0   0.179   -8.5324   0.4725  -1.5394
 E5J  H20  H   HCH2  0   0.224   -7.8720   1.3359   1.3116
 E5J  H21  H   HCH2  0   0.245   -8.1596   2.4210  -0.0427
 E5J  H22  H   HCH3  0   0.262   -1.6194  -4.1847   1.6841
 E5J  H23  H   HCH3  0   0.230   -2.9335  -3.1653   2.2974
 E5J  H24  H   HCH3  0   0.230   -3.0289  -3.8524   0.6601
 E5J  H25  H   HCH3  0   0.272    9.1246  -1.3884   0.7880
 E5J  H26  H   HCH3  0   0.282    9.3980   0.1959   1.5214
 E5J  H27  H   HCH3  0   0.284    8.0808  -0.8347   2.1094
 E5J  H28  H   HCH3  0   0.284    7.8252   1.0988  -2.1669
 E5J  H29  H   HCH3  0   0.280    9.2641   1.3425  -1.1611
 E5J  H30  H   HCH3  0   0.274    8.9178  -0.2564  -1.8355
 E5J  H31  H   HCR6  0   0.267    7.8858  -2.3152  -0.9674
 E5J  H32  H   HCR6  0   0.302    3.0042  -1.7765  -0.6893
 E5J  H33  H   HCR6  0   0.262    6.4229  -4.1450  -1.6800
 E5J  H34  H   HCR6  0   0.264    3.9568  -3.8501  -1.5287
 E5J  H35  H   HCR6  0   0.284    1.3061   3.4799   1.3322
 E5J  C7   C   CH3   0  -0.530  -10.6436   1.6037  -0.2917
 E5J  C8   C   CH3   0  -0.530  -10.7604  -0.7390  -0.6195

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
 E5J  C22  C24  aromatic  1.384  0.020  1.384
 E5J  C22  C16  aromatic  1.402  0.020  1.402
 E5J  C24  C23  aromatic  1.386  0.020  1.386
 E5J  CL1  C25  single    1.726  0.020  1.726
 E5J  N4   C16  single    1.394  0.020  1.394
 E5J  N4   C21  single    1.355  0.020  1.355
 E5J  C23  C20  aromatic  1.383  0.020  1.383
 E5J  C16  C14  aromatic  1.414  0.020  1.414
 E5J  C19  P1   single    1.807  0.020  1.807
 E5J  C20  C14  aromatic  1.394  0.020  1.394
 E5J  C21  C25  aromatic  1.417  0.020  1.417
 E5J  C21  N5   aromatic  1.321  0.020  1.321
 E5J  C25  C26  aromatic  1.372  0.020  1.372
 E5J  C14  P1   single    1.816  0.020  1.816
 E5J  O2   P1   double    1.513  0.020  1.513
 E5J  C2   C4   single    1.521  0.020  1.521
 E5J  C2   C1   single    1.527  0.020  1.527
 E5J  N5   C15  aromatic  1.336  0.020  1.336
 E5J  C26  N6   aromatic  1.328  0.020  1.328
 E5J  C7   N2   single    1.451  0.020  1.451
 E5J  C17  O1   single    1.413  0.020  1.413
 E5J  C4   N1   single    1.449  0.020  1.449
 E5J  P1   C18  single    1.807  0.020  1.807
 E5J  O1   C11  single    1.347  0.020  1.347
 E5J  C15  N6   aromatic  1.328  0.020  1.328
 E5J  C15  N3   single    1.354  0.020  1.354
 E5J  C11  C9   aromatic  1.385  0.020  1.385
 E5J  C11  C13  aromatic  1.407  0.020  1.407
 E5J  C9   C6   aromatic  1.404  0.020  1.404
 E5J  N3   C13  single    1.401  0.020  1.401
 E5J  C13  C12  aromatic  1.383  0.020  1.383
 E5J  C8   N2   single    1.451  0.020  1.451
 E5J  C6   N1   single    1.399  0.020  1.399
 E5J  C6   C10  aromatic  1.394  0.020  1.394
 E5J  N1   C5   single    1.458  0.020  1.458
 E5J  N2   C1   single    1.460  0.020  1.460
 E5J  C12  C10  aromatic  1.390  0.020  1.390
 E5J  C1   C3   single    1.527  0.020  1.527
 E5J  C3   C5   single    1.519  0.020  1.519
 E5J  C4   H1   single    0.970  0.020  1.090
 E5J  C4   H2   single    0.970  0.020  1.090
 E5J  C5   H3   single    0.970  0.020  1.090
 E5J  C5   H4   single    0.970  0.020  1.090
 E5J  C7   H5   single    0.970  0.020  1.090
 E5J  C7   H6   single    0.970  0.020  1.090
 E5J  C7   H7   single    0.970  0.020  1.090
 E5J  C8   H8   single    0.970  0.020  1.090
 E5J  C8   H9   single    0.970  0.020  1.090
 E5J  C8   H10  single    0.970  0.020  1.090
 E5J  C9   H11  single    0.930  0.020  1.080
 E5J  C10  H12  single    0.930  0.020  1.080
 E5J  C12  H13  single    0.930  0.020  1.080
 E5J  C3   H15  single    0.970  0.020  1.090
 E5J  C3   H16  single    0.970  0.020  1.090
 E5J  N3   H17  single    0.860  0.020  1.020
 E5J  N4   H18  single    0.860  0.020  1.020
 E5J  C1   H19  single    0.970  0.020  1.090
 E5J  C2   H20  single    0.970  0.020  1.090
 E5J  C2   H21  single    0.970  0.020  1.090
 E5J  C17  H22  single    0.970  0.020  1.090
 E5J  C17  H23  single    0.970  0.020  1.090
 E5J  C17  H24  single    0.970  0.020  1.090
 E5J  C18  H25  single    0.970  0.020  1.090
 E5J  C18  H26  single    0.970  0.020  1.090
 E5J  C18  H27  single    0.970  0.020  1.090
 E5J  C19  H28  single    0.970  0.020  1.090
 E5J  C19  H29  single    0.970  0.020  1.090
 E5J  C19  H30  single    0.970  0.020  1.090
 E5J  C20  H31  single    0.930  0.020  1.080
 E5J  C22  H32  single    0.930  0.020  1.080
 E5J  C23  H33  single    0.930  0.020  1.080
 E5J  C24  H34  single    0.930  0.020  1.080
 E5J  C26  H35  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
 E5J  H2   C4   H1   106.79  3.000
 E5J  H2   C4   C2   109.06  3.000
 E5J  H1   C4   C2   108.47  3.000
 E5J  H2   C4   N1   111.59  3.000
 E5J  H1   C4   N1   109.05  3.000
 E5J  C2   C4   N1   111.71  3.000
 E5J  C20  C14  C16  119.69  3.000
 E5J  C20  C14  P1   116.40  3.000
 E5J  C16  C14  P1   123.91  3.000
 E5J  H4   C5   H3   106.64  3.000
 E5J  H4   C5   C3   108.42  3.000
 E5J  H3   C5   C3   109.42  3.000
 E5J  H4   C5   N1   109.94  3.000
 E5J  H3   C5   N1   110.24  3.000
 E5J  C3   C5   N1   112.02  3.000
 E5J  N1   C6   C10  122.97  3.000
 E5J  C10  C6   C9   117.92  3.000
 E5J  N1   C6   C9   119.10  3.000
 E5J  O1   C11  C13  115.54  3.000
 E5J  C13  C11  C9   120.42  3.000
 E5J  O1   C11  C9   124.04  3.000
 E5J  H11  C9   C11  119.63  3.000
 E5J  H11  C9   C6   119.04  3.000
 E5J  C11  C9   C6   121.29  3.000
 E5J  H12  C10  C12  118.04  3.000
 E5J  H12  C10  C6   121.32  3.000
 E5J  C12  C10  C6   120.60  3.000
 E5J  H13  C12  C13  119.52  3.000
 E5J  H13  C12  C10  118.80  3.000
 E5J  C13  C12  C10  121.67  3.000
 E5J  N3   C13  C12  123.40  3.000
 E5J  C12  C13  C11  118.10  3.000
 E5J  N3   C13  C11  118.45  3.000
 E5J  C6   N1   C5   115.92  3.000
 E5J  C5   N1   C4   111.74  3.000
 E5J  C6   N1   C4   116.97  3.000
 E5J  C1   N2   C8   112.26  3.000
 E5J  C1   N2   C7   112.41  3.000
 E5J  C8   N2   C7   109.42  3.000
 E5J  H16  C3   H15  107.29  3.000
 E5J  H16  C3   C1   109.18  3.000
 E5J  H15  C3   C1   111.68  3.000
 E5J  H16  C3   C5   109.84  3.000
 E5J  H15  C3   C5   107.00  3.000
 E5J  C1   C3   C5   111.73  3.000
 E5J  H17  N3   C15  114.66  3.000
 E5J  H17  N3   C13  117.27  3.000
 E5J  C15  N3   C13  127.78  3.000
 E5J  C19  P1   C18  106.11  3.000
 E5J  C18  P1   O2   112.86  3.000
 E5J  C19  P1   O2   113.11  3.000
 E5J  C18  P1   C14  106.16  3.000
 E5J  O2   P1   C14  111.99  3.000
 E5J  C19  P1   C14  106.05  3.000
 E5J  C17  O1   C11  118.92  3.000
 E5J  H18  N4   C21  116.37  3.000
 E5J  H18  N4   C16  113.30  3.000
 E5J  C21  N4   C16  130.32  3.000
 E5J  C21  N5   C15  119.28  3.000
 E5J  C26  N6   C15  115.23  3.000
 E5J  H19  C1   C2   107.68  3.000
 E5J  H19  C1   C3   107.68  3.000
 E5J  C2   C1   C3   107.32  3.000
 E5J  H19  C1   N2   109.99  3.000
 E5J  C3   C1   N2   111.92  3.000
 E5J  C2   C1   N2   112.04  3.000
 E5J  H21  C2   H20  107.22  3.000
 E5J  H21  C2   C1   111.68  3.000
 E5J  H20  C2   C1   109.17  3.000
 E5J  H21  C2   C4   106.79  3.000
 E5J  H20  C2   C4   109.94  3.000
 E5J  C1   C2   C4   111.91  3.000
 E5J  N6   C15  N5   125.95  3.000
 E5J  N6   C15  N3   119.55  3.000
 E5J  N5   C15  N3   114.51  3.000
 E5J  C22  C16  N4   123.62  3.000
 E5J  N4   C16  C14  118.49  3.000
 E5J  C22  C16  C14  117.89  3.000
 E5J  H24  C17  H23  108.85  3.000
 E5J  H24  C17  H22  108.87  3.000
 E5J  H23  C17  H22  108.79  3.000
 E5J  H24  C17  O1   111.94  3.000
 E5J  H23  C17  O1   111.87  3.000
 E5J  H22  C17  O1   106.42  3.000
 E5J  H27  C18  H26  108.85  3.000
 E5J  H27  C18  H25  108.93  3.000
 E5J  H26  C18  H25  108.36  3.000
 E5J  H27  C18  P1   109.37  3.000
 E5J  H26  C18  P1   108.88  3.000
 E5J  H25  C18  P1   112.40  3.000
 E5J  H30  C19  H29  108.60  3.000
 E5J  H30  C19  H28  108.88  3.000
 E5J  H29  C19  H28  108.82  3.000
 E5J  H30  C19  P1   111.91  3.000
 E5J  H29  C19  P1   109.17  3.000
 E5J  H28  C19  P1   109.42  3.000
 E5J  H31  C20  C23  118.47  3.000
 E5J  H31  C20  C14  119.64  3.000
 E5J  C23  C20  C14  121.89  3.000
 E5J  C25  C21  N5   118.61  3.000
 E5J  N5   C21  N4   121.27  3.000
 E5J  C25  C21  N4   120.13  3.000
 E5J  H32  C22  C24  119.42  3.000
 E5J  H32  C22  C16  119.60  3.000
 E5J  C24  C22  C16  120.98  3.000
 E5J  H33  C23  C24  121.17  3.000
 E5J  H33  C23  C20  120.54  3.000
 E5J  C24  C23  C20  118.30  3.000
 E5J  H34  C24  C23  120.09  3.000
 E5J  H34  C24  C22  118.64  3.000
 E5J  C23  C24  C22  121.26  3.000
 E5J  C26  C25  C21  117.33  3.000
 E5J  C26  C25  CL1  120.19  3.000
 E5J  C21  C25  CL1  122.49  3.000
 E5J  H35  C26  C25  119.60  3.000
 E5J  H35  C26  N6   116.79  3.000
 E5J  C25  C26  N6   123.61  3.000
 E5J  H7   C7   H6   107.80  3.000
 E5J  H7   C7   H5   107.47  3.000
 E5J  H6   C7   H5   106.96  3.000
 E5J  H7   C7   N2   113.34  3.000
 E5J  H6   C7   N2   111.59  3.000
 E5J  H5   C7   N2   109.40  3.000
 E5J  H10  C8   H9   106.95  3.000
 E5J  H10  C8   H8   107.51  3.000
 E5J  H9   C8   H8   107.82  3.000
 E5J  H10  C8   N2   109.42  3.000
 E5J  H9   C8   N2   111.70  3.000
 E5J  H8   C8   N2   113.17  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
 E5J  CONST_01  C24  C22  C16  C14     0.00   0.0  0
 E5J  CONST_02  C24  C23  C20  C14     0.00   0.0  0
 E5J  CONST_03  C13  C11  C9   C6      0.00   0.0  0
 E5J  CONST_04  C13  C12  C10  C6      0.00   0.0  0
 E5J  CONST_05  C10  C6   C9   C11     0.00   0.0  0
 E5J  CONST_06  C10  C12  C13  C11     0.00   0.0  0
 E5J  CONST_07  C12  C13  C11  C9      0.00   0.0  0
 E5J  CONST_08  C12  C10  C6   C9      0.00   0.0  0
 E5J  CONST_09  C26  C25  C21  N5      0.00   0.0  0
 E5J  CONST_10  C26  N6   C15  N5      0.00   0.0  0
 E5J  CONST_11  C21  C25  C26  N6      0.00   0.0  0
 E5J  CONST_12  C21  N5   C15  N6      0.00   0.0  0
 E5J  CONST_13  C25  C21  N5   C15     0.00   0.0  0
 E5J  CONST_14  C25  C26  N6   C15     0.00   0.0  0
 E5J  CONST_15  C23  C24  C22  C16     0.00   0.0  0
 E5J  CONST_16  C23  C20  C14  C16     0.00   0.0  0
 E5J  CONST_17  C22  C24  C23  C20     0.00   0.0  0
 E5J  CONST_18  C22  C16  C14  C20     0.00   0.0  0
 E5J  CONST_19  N1   C6   C9   C11   180.00   0.0  0
 E5J  CONST_20  N1   C6   C10  C12   180.00   0.0  0
 E5J  CONST_21  O1   C11  C9   C6    180.00   0.0  0
 E5J  CONST_22  N3   C13  C11  C9    180.00   0.0  0
 E5J  CONST_23  N3   C13  C12  C10   180.00   0.0  0
 E5J  CONST_24  O1   C11  C13  C12   180.00   0.0  0
 E5J  CONST_25  C21  N5   C15  N3    180.00   0.0  0
 E5J  CONST_26  C26  N6   C15  N3    180.00   0.0  0
 E5J  CONST_27  N5   C21  C25  CL1   180.00   0.0  0
 E5J  CONST_28  N6   C26  C25  CL1   180.00   0.0  0
 E5J  CONST_29  C22  C16  C14  P1    180.00   0.0  0
 E5J  CONST_30  C23  C20  C14  P1    180.00   0.0  0
 E5J  CONST_31  C24  C22  C16  N4    180.00   0.0  0
 E5J  CONST_32  C20  C14  C16  N4    180.00   0.0  0
 E5J  CONST_33  C26  C25  C21  N4    180.00   0.0  0
 E5J  CONST_34  C15  N5   C21  N4    180.00   0.0  0
 E5J  CONST_35  H32  C22  C16  C14   180.00   0.0  0
 E5J  CONST_36  H33  C23  C20  C14   180.00   0.0  0
 E5J  CONST_37  H13  C12  C10  C6    180.00   0.0  0
 E5J  CONST_38  H12  C10  C6   C9    180.00   0.0  0
 E5J  CONST_39  H11  C9   C6   C10   180.00   0.0  0
 E5J  CONST_40  H35  C26  N6   C15   180.00   0.0  0
 E5J  CONST_41  H34  C24  C22  C16   180.00   0.0  0
 E5J  CONST_42  H31  C20  C14  C16   180.00   0.0  0
 E5J  Var_01    C9   C6   N1   C4    170.96  30.0  3
 E5J  Var_02    C3   C5   N1   C4    -56.04  30.0  1
 E5J  Var_03    C2   C4   N1   C5     56.08  30.0  1
 E5J  Var_04    C1   C2   C4   N1    -56.98  30.0  1
 E5J  Var_05    C1   C3   C5   N1     56.45  30.0  1
 E5J  Var_06    C21  N4   C16  C14   179.29  30.0  2
 E5J  Var_07    C15  N3   C13  C11  -137.41  30.0  1
 E5J  Var_08    N5   C15  N3   C13  -179.71  30.0  1
 E5J  Var_09    C16  N4   C21  N5      1.23  30.0  2
 E5J  Var_10    C16  C14  P1   O2      3.49  30.0  2
 E5J  Var_11    H28  C19  P1   C14    65.46  30.0  3
 E5J  Var_12    H25  C18  P1   C14    58.19  30.0  3
 E5J  Var_13    H22  C17  O1   C11   179.22  30.0  3
 E5J  Var_14    H5   C7   N2   C1    177.04  30.0  3
 E5J  Var_15    H8   C8   N2   C1    -55.81  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
 E5J  chir_01  C1  C2  N2  C3  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
 E5J  plan-1  C6   0.020
 E5J  plan-1  C11  0.020
 E5J  plan-1  C9   0.020
 E5J  plan-1  C10  0.020
 E5J  plan-1  C12  0.020
 E5J  plan-1  C13  0.020
 E5J  plan-1  N1   0.020
 E5J  plan-1  N3   0.020
 E5J  plan-1  O1   0.020
 E5J  plan-1  H11  0.020
 E5J  plan-1  H12  0.020
 E5J  plan-1  H13  0.020
 E5J  plan-2  N3   0.020
 E5J  plan-2  CL1  0.020
 E5J  plan-2  N4   0.020
 E5J  plan-2  N5   0.020
 E5J  plan-2  N6   0.020
 E5J  plan-2  C15  0.020
 E5J  plan-2  C21  0.020
 E5J  plan-2  C25  0.020
 E5J  plan-2  C26  0.020
 E5J  plan-2  H35  0.020
 E5J  plan-3  C14  0.020
 E5J  plan-3  P1   0.020
 E5J  plan-3  N4   0.020
 E5J  plan-3  C16  0.020
 E5J  plan-3  C20  0.020
 E5J  plan-3  C22  0.020
 E5J  plan-3  C23  0.020
 E5J  plan-3  C24  0.020
 E5J  plan-3  H31  0.020
 E5J  plan-3  H32  0.020
 E5J  plan-3  H33  0.020
 E5J  plan-3  H34  0.020

