# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:20:20 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
#
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
 EEJ  EEJ  'methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate'  ligand  77  46  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EEJ
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
 EEJ  C13  C   CR16  0  -0.268  -4.2447  -0.0178   1.6525
 EEJ  C17  C   CR16  0  -0.278  -3.9991   0.8256  -0.5702
 EEJ  C16  C   CR16  0  -0.334  -5.0449   0.0265  -0.9871
 EEJ  C15  C   CR6   0   0.377  -5.7053  -0.8150  -0.0874
 EEJ  C19  C   CR6   0   0.307   2.9224  -4.4639   1.5450
 EEJ  C20  C   CR16  0  -0.261   3.4044  -5.7124   1.1892
 EEJ  C21  C   CR16  0  -0.224   4.1593  -5.8598   0.0390
 EEJ  C22  C   CR6   0  -0.015   4.4015  -4.7434  -0.7470
 EEJ  C23  C   CR16  0  -0.276   3.9191  -3.4951  -0.3970
 EEJ  C24  C   CR6   0   0.134   3.1693  -3.3297   0.7668
 EEJ  C11  C   CR16  0  -0.322  -1.2525   1.6315   0.5024
 EEJ  C12  C   CR6   0   0.042  -3.5872   0.8248   0.7611
 EEJ  C34  C   C     0   0.751  -7.5447  -2.4700   0.0487
 EEJ  C27  C   CR15  0   0.151   2.4493  -4.6986   3.9792
 EEJ  N3   N   NH1   0  -0.679   1.5830   1.1733  -0.1162
 EEJ  C4   C   CH1   0  -0.147   1.1140   2.5007   0.2035
 EEJ  C5   C   CR6   0   0.287  -0.2133   2.4606   0.9224
 EEJ  C6   C   CH2   0  -0.474   0.9856   3.3330  -1.0748
 EEJ  N7   N   N     0  -0.268  -0.3457   3.2839   1.9440
 EEJ  N8   N   N     0  -0.242  -1.4873   3.3450   2.5914
 EEJ  C9   C   CR6   0   0.072  -2.4897   2.5848   2.2369
 EEJ  C10  C   CR6   0   0.181  -2.4552   1.6674   1.1741
 EEJ  C14  C   CR16  0  -0.307  -5.2850  -0.8359   1.2446
 EEJ  N18  N   NH1   0  -0.769  -6.7480  -1.5783  -0.6007
 EEJ  N25  N   NR5   0  -0.409   2.1459  -4.3546   2.7230
 EEJ  C26  C   C1    0  -0.228   2.6918  -2.0074   1.1728
 EEJ  N28  N   N     0  -0.325   1.4101  -4.4494   4.7282
 EEJ  N29  N   N     0  -0.117   0.4778  -3.9525   3.9110
 EEJ  N30  N   N     0  -0.076   0.8967  -3.8930   2.7127
 EEJ  C31  C   C1    0  -0.394   2.3887  -1.0218   0.3282
 EEJ  O33  O   O     0  -0.480   1.8924   0.5699   2.0306
 EEJ  O35  O   O     0  -0.488  -7.4734  -2.7740   1.2170
 EEJ  O36  O   O2    0  -0.475  -8.4332  -2.9696  -0.8060
 EEJ  C37  C   CH3   0  -0.417  -9.3582  -3.9269  -0.2945
 EEJ  C38  C   CH1   0  -0.251   2.2976   3.5892  -1.8144
 EEJ  C39  C   CH2   0  -0.431   2.0187   4.2473  -3.1658
 EEJ  C40  C   CH2   0  -0.434   3.3114   4.6187  -3.8819
 EEJ  C41  C   CH2   0  -0.314   4.2013   5.4656  -2.9838
 EEJ  N42  N   NT    0  -0.442   4.4461   4.7816  -1.7263
 EEJ  C43  C   CH2   0  -0.284   3.2383   4.4665  -0.9873
 EEJ  C44  C   C     0   0.513   5.6581   4.3769  -1.2861
 EEJ  O45  O   O     0  -0.510   5.7987   3.7650  -0.2328
 EEJ  C46  C   CH3   0  -0.806   6.8575   4.7127  -2.1433
 EEJ  H52  H   HCR6  0   0.264  -3.9324  -0.0654   2.6873
 EEJ  H55  H   HCR6  0   0.267  -3.5120   1.4716  -1.2898
 EEJ  H54  H   HCR6  0   0.278  -5.3550   0.0568  -2.0246
 EEJ  H57  H   HCR6  0   0.302   3.1830  -6.5762   1.8020
 EEJ  H58  H   HCR6  0   0.299   4.5416  -6.8312  -0.2409
 EEJ  H59  H   HCR6  0   0.294   4.1522  -2.6370  -1.0128
 EEJ  H51  H   HCR6  0   0.285  -1.1134   0.9492  -0.3268
 EEJ  H47  H   HNH1  0   0.412   1.6057   0.8861  -1.0824
 EEJ  H48  H   HCH1  0   0.285   1.8209   2.9831   0.8833
 EEJ  H50  H   HCH2  0   0.258   0.2784   2.8396  -1.7505
 EEJ  H49  H   HCH2  0   0.263   0.5314   4.2912  -0.8064
 EEJ  H53  H   HCR6  0   0.286  -5.7537  -1.4831   1.9672
 EEJ  H56  H   HNH1  0   0.420  -6.9432  -1.4442  -1.5821
 EEJ  H60  H   H     0   0.277   2.5875  -1.8227   2.2364
 EEJ  H62  H   H     0   0.284   2.4406  -1.1620  -0.7459
 EEJ  H64  H   HCH3  0   0.240  -8.8489  -4.8122   0.0853
 EEJ  H63  H   HCH3  0   0.240  -9.9797  -3.5008   0.4926
 EEJ  H65  H   HCH3  0   0.253  -9.9861  -4.2074  -1.1350
 EEJ  H66  H   HCH1  0   0.237   2.8095   2.6374  -2.0029
 EEJ  H68  H   HCH2  0   0.243   1.4216   3.5752  -3.7871
 EEJ  H67  H   HCH2  0   0.219   1.4151   5.1497  -3.0123
 EEJ  H70  H   HCH2  0   0.227   3.8526   3.7129  -4.1720
 EEJ  H69  H   HCH2  0   0.242   3.0951   5.1710  -4.7987
 EEJ  H72  H   HCH2  0   0.275   5.1382   5.6986  -3.4808
 EEJ  H71  H   HCH2  0   0.239   3.7095   6.4209  -2.7697
 EEJ  H73  H   HCH2  0   0.235   2.7274   5.4022  -0.7284
 EEJ  H74  H   HCH2  0   0.265   3.5191   3.9809  -0.0561
 EEJ  H75  H   HCH3  0   0.263   6.7908   4.2563  -3.1316
 EEJ  H77  H   HCH3  0   0.265   6.9673   5.7881  -2.2873
 EEJ  H76  H   HCH3  0   0.267   7.7542   4.3388  -1.6561
 EEJ  CL2  CL  CL    0  -0.084  -3.9339   2.8127   3.1539
 EEJ  C32  C   C     0   0.593   1.9388   0.2942   0.8404
 EEJ  CL1  CL  CL    0  -0.101   5.3391  -4.9093  -2.1876
 EEJ  H61  H   HCR5  0   0.337   3.4003  -5.0985   4.2894

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
 EEJ  N28  C27  aromatic  1.305  0.020  1.305
 EEJ  N28  N29  aromatic  1.336  0.020  1.336
 EEJ  C27  N25  aromatic  1.337  0.020  1.337
 EEJ  C46  C44  single    1.512  0.020  1.512
 EEJ  N29  N30  aromatic  1.271  0.020  1.271
 EEJ  N25  N30  aromatic  1.332  0.020  1.332
 EEJ  N25  C19  single    1.415  0.020  1.415
 EEJ  C44  O45  double    1.226  0.020  1.226
 EEJ  C44  N42  single    1.351  0.020  1.351
 EEJ  C20  C19  aromatic  1.385  0.020  1.385
 EEJ  C20  C21  aromatic  1.384  0.020  1.384
 EEJ  N8   N7   aromatic  1.314  0.020  1.314
 EEJ  N8   C9   aromatic  1.307  0.020  1.307
 EEJ  C19  C24  aromatic  1.397  0.020  1.397
 EEJ  CL2  C9   single    1.726  0.020  1.726
 EEJ  N7   C5   aromatic  1.319  0.020  1.319
 EEJ  C43  N42  single    1.451  0.020  1.451
 EEJ  C43  C38  single    1.529  0.020  1.529
 EEJ  C21  C22  aromatic  1.387  0.020  1.387
 EEJ  C9   C10  aromatic  1.404  0.020  1.404
 EEJ  N42  C41  single    1.452  0.020  1.452
 EEJ  C24  C26  single    1.463  0.020  1.463
 EEJ  C24  C23  aromatic  1.394  0.020  1.394
 EEJ  C6   C38  single    1.528  0.020  1.528
 EEJ  C6   C4   single    1.531  0.020  1.531
 EEJ  C26  C31  double    1.333  0.020  1.333
 EEJ  C38  C39  single    1.529  0.020  1.529
 EEJ  C5   C4   single    1.510  0.020  1.510
 EEJ  C5   C11  aromatic  1.394  0.020  1.394
 EEJ  C22  C23  aromatic  1.383  0.020  1.383
 EEJ  C22  CL1  single    1.727  0.020  1.727
 EEJ  N3   C4   single    1.444  0.020  1.444
 EEJ  N3   C32  single    1.347  0.020  1.347
 EEJ  C10  C11  aromatic  1.378  0.020  1.378
 EEJ  C10  C12  single    1.470  0.020  1.470
 EEJ  C31  C32  single    1.482  0.020  1.482
 EEJ  C41  C40  single    1.522  0.020  1.522
 EEJ  C32  O33  double    1.223  0.020  1.223
 EEJ  C39  C40  single    1.524  0.020  1.524
 EEJ  C12  C13  aromatic  1.392  0.020  1.392
 EEJ  C12  C17  aromatic  1.394  0.020  1.394
 EEJ  C13  C14  aromatic  1.385  0.020  1.385
 EEJ  C17  C16  aromatic  1.381  0.020  1.381
 EEJ  C14  C15  aromatic  1.397  0.020  1.397
 EEJ  C16  C15  aromatic  1.398  0.020  1.398
 EEJ  C15  N18  single    1.390  0.020  1.390
 EEJ  O35  C34  double    1.209  0.020  1.209
 EEJ  N18  C34  single    1.361  0.020  1.361
 EEJ  C34  O36  single    1.330  0.020  1.330
 EEJ  O36  C37  single    1.426  0.020  1.426
 EEJ  C13  H52  single    0.930  0.020  1.080
 EEJ  C17  H55  single    0.930  0.020  1.080
 EEJ  C16  H54  single    0.930  0.020  1.080
 EEJ  C20  H57  single    0.930  0.020  1.080
 EEJ  C21  H58  single    0.930  0.020  1.080
 EEJ  C23  H59  single    0.930  0.020  1.080
 EEJ  C11  H51  single    0.930  0.020  1.080
 EEJ  C27  H61  single    0.930  0.020  1.080
 EEJ  N3   H47  single    0.860  0.020  1.020
 EEJ  C4   H48  single    0.970  0.020  1.090
 EEJ  C6   H50  single    0.970  0.020  1.090
 EEJ  C6   H49  single    0.970  0.020  1.090
 EEJ  C14  H53  single    0.930  0.020  1.080
 EEJ  N18  H56  single    0.860  0.020  1.020
 EEJ  C26  H60  single    0.930  0.020  1.080
 EEJ  C31  H62  single    0.930  0.020  1.080
 EEJ  C37  H64  single    0.970  0.020  1.090
 EEJ  C37  H63  single    0.970  0.020  1.090
 EEJ  C37  H65  single    0.970  0.020  1.090
 EEJ  C38  H66  single    0.970  0.020  1.090
 EEJ  C39  H68  single    0.970  0.020  1.090
 EEJ  C39  H67  single    0.970  0.020  1.090
 EEJ  C40  H70  single    0.970  0.020  1.090
 EEJ  C40  H69  single    0.970  0.020  1.090
 EEJ  C41  H72  single    0.970  0.020  1.090
 EEJ  C41  H71  single    0.970  0.020  1.090
 EEJ  C43  H73  single    0.970  0.020  1.090
 EEJ  C43  H74  single    0.970  0.020  1.090
 EEJ  C46  H75  single    0.970  0.020  1.090
 EEJ  C46  H77  single    0.970  0.020  1.090
 EEJ  C46  H76  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
 EEJ  H52  C13  C14  118.20  3.000
 EEJ  H52  C13  C12  120.19  3.000
 EEJ  C14  C13  C12  121.60  3.000
 EEJ  H55  C17  C12  120.15  3.000
 EEJ  H55  C17  C16  119.04  3.000
 EEJ  C12  C17  C16  120.80  3.000
 EEJ  H54  C16  C15  119.87  3.000
 EEJ  H54  C16  C17  119.33  3.000
 EEJ  C15  C16  C17  120.80  3.000
 EEJ  N18  C15  C14  124.71  3.000
 EEJ  N18  C15  C16  116.57  3.000
 EEJ  C14  C15  C16  118.73  3.000
 EEJ  N25  C19  C24  119.86  3.000
 EEJ  C24  C19  C20  121.82  3.000
 EEJ  N25  C19  C20  118.32  3.000
 EEJ  H57  C20  C21  119.83  3.000
 EEJ  H57  C20  C19  120.20  3.000
 EEJ  C21  C20  C19  119.97  3.000
 EEJ  H58  C21  C22  121.00  3.000
 EEJ  H58  C21  C20  120.27  3.000
 EEJ  C22  C21  C20  118.73  3.000
 EEJ  CL1  C22  C23  119.15  3.000
 EEJ  CL1  C22  C21  119.37  3.000
 EEJ  C23  C22  C21  121.48  3.000
 EEJ  H59  C23  C24  119.80  3.000
 EEJ  H59  C23  C22  119.78  3.000
 EEJ  C24  C23  C22  120.38  3.000
 EEJ  C26  C24  C23  120.95  3.000
 EEJ  C23  C24  C19  117.62  3.000
 EEJ  C26  C24  C19  121.42  3.000
 EEJ  H51  C11  C10  120.12  3.000
 EEJ  H51  C11  C5   120.64  3.000
 EEJ  C10  C11  C5   119.22  3.000
 EEJ  C10  C12  C17  119.71  3.000
 EEJ  C17  C12  C13  118.20  3.000
 EEJ  C10  C12  C13  122.06  3.000
 EEJ  O36  C34  O35  124.45  3.000
 EEJ  O36  C34  N18  109.30  3.000
 EEJ  O35  C34  N18  126.25  3.000
 EEJ  H61  C27  N28  127.48  3.000
 EEJ  H61  C27  N25  124.49  3.000
 EEJ  N28  C27  N25  108.02  3.000
 EEJ  H47  N3   C32  119.25  3.000
 EEJ  H47  N3   C4   118.78  3.000
 EEJ  C32  N3   C4   121.91  3.000
 EEJ  H48  C4   C6   109.49  3.000
 EEJ  H48  C4   C5   106.51  3.000
 EEJ  C6   C4   C5   109.77  3.000
 EEJ  H48  C4   N3   109.47  3.000
 EEJ  C5   C4   N3   111.50  3.000
 EEJ  C6   C4   N3   110.01  3.000
 EEJ  N7   C5   C4   116.14  3.000
 EEJ  C4   C5   C11  121.84  3.000
 EEJ  N7   C5   C11  121.99  3.000
 EEJ  H49  C6   H50  106.13  3.000
 EEJ  H49  C6   C38  109.18  3.000
 EEJ  H50  C6   C38  109.34  3.000
 EEJ  H49  C6   C4   107.83  3.000
 EEJ  H50  C6   C4   108.93  3.000
 EEJ  C38  C6   C4   115.05  3.000
 EEJ  N8   N7   C5   119.87  3.000
 EEJ  C9   N8   N7   120.37  3.000
 EEJ  C10  C9   N8   124.50  3.000
 EEJ  C10  C9   CL2  120.59  3.000
 EEJ  N8   C9   CL2  114.89  3.000
 EEJ  C9   C10  C12  124.61  3.000
 EEJ  C12  C10  C11  121.34  3.000
 EEJ  C9   C10  C11  114.04  3.000
 EEJ  H53  C14  C15  121.18  3.000
 EEJ  H53  C14  C13  118.96  3.000
 EEJ  C15  C14  C13  119.87  3.000
 EEJ  H56  N18  C34  115.96  3.000
 EEJ  H56  N18  C15  115.53  3.000
 EEJ  C34  N18  C15  128.51  3.000
 EEJ  N30  N25  C27  108.02  3.000
 EEJ  N30  N25  C19  122.34  3.000
 EEJ  C27  N25  C19  129.61  3.000
 EEJ  H60  C26  C31  118.27  3.000
 EEJ  H60  C26  C24  117.21  3.000
 EEJ  C31  C26  C24  124.52  3.000
 EEJ  N29  N28  C27  106.00  3.000
 EEJ  N30  N29  N28  111.37  3.000
 EEJ  N29  N30  N25  106.60  3.000
 EEJ  H62  C31  C32  118.14  3.000
 EEJ  H62  C31  C26  121.40  3.000
 EEJ  C32  C31  C26  120.44  3.000
 EEJ  C37  O36  C34  117.06  3.000
 EEJ  H65  C37  H63  109.28  3.000
 EEJ  H65  C37  H64  109.28  3.000
 EEJ  H63  C37  H64  109.42  3.000
 EEJ  H65  C37  O36  105.72  3.000
 EEJ  H63  C37  O36  111.51  3.000
 EEJ  H64  C37  O36  111.55  3.000
 EEJ  H66  C38  C43  107.68  3.000
 EEJ  H66  C38  C39  107.86  3.000
 EEJ  C43  C38  C39  110.08  3.000
 EEJ  H66  C38  C6   109.78  3.000
 EEJ  C39  C38  C6   110.09  3.000
 EEJ  C43  C38  C6   111.26  3.000
 EEJ  H67  C39  H68  106.56  3.000
 EEJ  H67  C39  C40  109.40  3.000
 EEJ  H68  C39  C40  110.26  3.000
 EEJ  H67  C39  C38  109.32  3.000
 EEJ  H68  C39  C38  109.72  3.000
 EEJ  C40  C39  C38  111.44  3.000
 EEJ  H69  C40  H70  107.10  3.000
 EEJ  H69  C40  C41  109.26  3.000
 EEJ  H70  C40  C41  109.14  3.000
 EEJ  H69  C40  C39  110.48  3.000
 EEJ  H70  C40  C39  110.02  3.000
 EEJ  C41  C40  C39  110.76  3.000
 EEJ  H71  C41  H72  106.84  3.000
 EEJ  H71  C41  N42  108.49  3.000
 EEJ  H72  C41  N42  110.60  3.000
 EEJ  H71  C41  C40  109.76  3.000
 EEJ  H72  C41  C40  110.73  3.000
 EEJ  N42  C41  C40  110.33  3.000
 EEJ  C44  N42  C43  121.05  3.000
 EEJ  C43  N42  C41  113.77  3.000
 EEJ  C44  N42  C41  125.05  3.000
 EEJ  H74  C43  H73  107.40  3.000
 EEJ  H74  C43  N42  108.56  3.000
 EEJ  H73  C43  N42  108.82  3.000
 EEJ  H74  C43  C38  111.47  3.000
 EEJ  H73  C43  C38  109.30  3.000
 EEJ  N42  C43  C38  111.18  3.000
 EEJ  C46  C44  O45  120.45  3.000
 EEJ  O45  C44  N42  122.14  3.000
 EEJ  C46  C44  N42  117.41  3.000
 EEJ  H76  C46  H77  108.38  3.000
 EEJ  H76  C46  H75  108.23  3.000
 EEJ  H77  C46  H75  107.41  3.000
 EEJ  H76  C46  C44  108.90  3.000
 EEJ  H77  C46  C44  111.94  3.000
 EEJ  H75  C46  C44  111.86  3.000
 EEJ  O33  C32  C31  123.24  3.000
 EEJ  O33  C32  N3   122.29  3.000
 EEJ  C31  C32  N3   114.47  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
 EEJ  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 EEJ  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 EEJ  CONST_07  C14  C13  C12  C17     0.00   0.0  0
 EEJ  CONST_08  C14  C15  C16  C17     0.00   0.0  0
 EEJ  CONST_09  C10  C12  C17  C16   180.00   0.0  0
 EEJ  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 EEJ  CONST_11  C12  C17  C16  C15     0.00   0.0  0
 EEJ  CONST_12  N28  C27  N25  C19   180.00   0.0  0
 EEJ  CONST_13  N29  N30  N25  C19   180.00   0.0  0
 EEJ  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 EEJ  CONST_15  C22  C23  C24  C19     0.00   0.0  0
 EEJ  CONST_18  C23  C24  C19  C20     0.00   0.0  0
 EEJ  CONST_19  C23  C22  C21  C20     0.00   0.0  0
 EEJ  CONST_20  N25  C19  C20  C21   180.00   0.0  0
 EEJ  CONST_21  C24  C19  C20  C21     0.00   0.0  0
 EEJ  CONST_22  C24  C23  C22  C21     0.00   0.0  0
 EEJ  CONST_23  N25  C19  C24  C23   180.00   0.0  0
 EEJ  CONST_26  N8   N7   C5   C11     0.00   0.0  0
 EEJ  CONST_27  N8   C9   C10  C11     0.00   0.0  0
 EEJ  CONST_28  N8   C9   C10  C12   180.00   0.0  0
 EEJ  CONST_29  C5   C11  C10  C12   180.00   0.0  0
 EEJ  CONST_30  N30  N29  N28  C27     0.00   0.0  0
 EEJ  CONST_31  N29  N30  N25  C27     0.00   0.0  0
 EEJ  CONST_32  C9   N8   N7   C5      0.00   0.0  0
 EEJ  CONST_33  C9   C10  C11  C5      0.00   0.0  0
 EEJ  CONST_34  C10  C9   N8   N7      0.00   0.0  0
 EEJ  CONST_35  C10  C11  C5   N7      0.00   0.0  0
 EEJ  CONST_36  C14  C13  C12  C10   180.00   0.0  0
 EEJ  CONST_37  N29  N28  C27  N25     0.00   0.0  0
 EEJ  CONST_38  N28  N29  N30  N25     0.00   0.0  0
 EEJ  CONST_39  N30  N25  C27  N28     0.00   0.0  0
 EEJ  CONST_40  N18  C15  C14  C13   180.00   0.0  0
 EEJ  CONST_41  N18  C15  C16  C17   180.00   0.0  0
 EEJ  CONST_42  C26  C24  C19  C20   180.00   0.0  0
 EEJ  CONST_43  CL1  C22  C21  C20   180.00   0.0  0
 EEJ  CONST_44  C26  C24  C23  C22   180.00   0.0  0
 EEJ  CONST_45  CL1  C22  C23  C24   180.00   0.0  0
 EEJ  CONST_46  CL2  C9   C10  C11   180.00   0.0  0
 EEJ  CONST_47  CL2  C9   C10  C12     0.00   0.0  0
 EEJ  CONST_48  N7   N8   C9   CL2   180.00   0.0  0
 EEJ  CONST_49  N8   N7   C5   C4    180.00   0.0  0
 EEJ  CONST_50  C10  C11  C5   C4    180.00   0.0  0
 EEJ  CONST_51  C26  C24  C19  N25     0.00   0.0  0
 EEJ  CONST_52  H55  C17  C12  C13   180.00   0.0  0
 EEJ  CONST_53  H52  C13  C12  C17   180.00   0.0  0
 EEJ  CONST_54  H53  C14  C15  C16   180.00   0.0  0
 EEJ  CONST_55  H61  C27  N25  C19     0.00   0.0  0
 EEJ  CONST_56  H58  C21  C20  C19   180.00   0.0  0
 EEJ  CONST_57  H59  C23  C24  C19   180.00   0.0  0
 EEJ  CONST_58  H57  C20  C21  C22   180.00   0.0  0
 EEJ  CONST_59  H51  C11  C10  C12     0.00   0.0  0
 EEJ  CONST_60  H54  C16  C17  C12   180.00   0.0  0
 EEJ  CONST_61  C46  C44  N42  C41     0.00   0.0  0
 EEJ  CONST_62  O45  C44  N42  C41   180.00   0.0  0
 EEJ  CONST_63  C46  C44  N42  C43   180.00   0.0  0
 EEJ  CONST_64  O45  C44  N42  C43     0.00   0.0  0
 EEJ  CONST_65  C34  N18  C15  C16   180.00   0.0  0
 EEJ  CONST_66  C14  C15  N18  C34     0.00   0.0  0
 EEJ  CONST_67  H56  N18  C15  C16     0.00   0.0  0
 EEJ  CONST_68  O35  C34  N18  C15     0.00   0.0  0
 EEJ  CONST_69  O36  C34  N18  C15   180.00   0.0  0
 EEJ  CONST_70  C31  C32  N3   C4    180.00   0.0  0
 EEJ  CONST_71  O33  C32  N3   C4      0.00   0.0  0
 EEJ  CONST_72  H47  N3   C32  C31     0.00   0.0  0
 EEJ  Var_01    C41  N42  C43  C38    58.38  30.0  1
 EEJ  Var_02    C41  C40  C39  C38   -53.44  30.0  1
 EEJ  Var_03    N42  C41  C40  C39    55.08  30.0  1
 EEJ  Var_04    C43  N42  C41  C40   -58.59  30.0  1
 EEJ  Var_05    C31  C26  C24  C19  -151.41  30.0  2
 EEJ  Var_06    C32  C31  C26  C24  -178.72   0.0  2
 EEJ  Var_07    H75  C46  C44  N42   -61.27  30.0  3
 EEJ  Var_08    C26  C31  C32  N3   -175.97  30.0  1
 EEJ  Var_09    H64  C37  O36  C34   -61.27  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
 EEJ  chir_01  C4   C6   C5  N3   negativ
 EEJ  chir_02  C38  C43  C6  C39  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
 EEJ  plan-1  C19  0.020
 EEJ  plan-1  C27  0.020
 EEJ  plan-1  N25  0.020
 EEJ  plan-1  N28  0.020
 EEJ  plan-1  N29  0.020
 EEJ  plan-1  N30  0.020
 EEJ  plan-1  H61  0.020
 EEJ  plan-2  C24  0.020
 EEJ  plan-2  C26  0.020
 EEJ  plan-2  C31  0.020
 EEJ  plan-2  H60  0.020
 EEJ  plan-2  H62  0.020
 EEJ  plan-2  C32  0.020
 EEJ  plan-3  C34  0.020
 EEJ  plan-3  N18  0.020
 EEJ  plan-3  O35  0.020
 EEJ  plan-3  O36  0.020
 EEJ  plan-4  C19  0.020
 EEJ  plan-4  C20  0.020
 EEJ  plan-4  C21  0.020
 EEJ  plan-4  C22  0.020
 EEJ  plan-4  C23  0.020
 EEJ  plan-4  C24  0.020
 EEJ  plan-4  N25  0.020
 EEJ  plan-4  C26  0.020
 EEJ  plan-4  H57  0.020
 EEJ  plan-4  H58  0.020
 EEJ  plan-4  H59  0.020
 EEJ  plan-4  CL1  0.020
 EEJ  plan-5  C13  0.020
 EEJ  plan-5  C17  0.020
 EEJ  plan-5  C16  0.020
 EEJ  plan-5  C15  0.020
 EEJ  plan-5  C12  0.020
 EEJ  plan-5  C10  0.020
 EEJ  plan-5  C14  0.020
 EEJ  plan-5  N18  0.020
 EEJ  plan-5  H52  0.020
 EEJ  plan-5  H55  0.020
 EEJ  plan-5  H54  0.020
 EEJ  plan-5  H53  0.020
 EEJ  plan-6  C11  0.020
 EEJ  plan-6  C12  0.020
 EEJ  plan-6  C4   0.020
 EEJ  plan-6  C5   0.020
 EEJ  plan-6  N7   0.020
 EEJ  plan-6  N8   0.020
 EEJ  plan-6  C9   0.020
 EEJ  plan-6  C10  0.020
 EEJ  plan-6  H51  0.020
 EEJ  plan-6  CL2  0.020
 EEJ  plan-7  C41  0.020
 EEJ  plan-7  N42  0.020
 EEJ  plan-7  C43  0.020
 EEJ  plan-7  C44  0.020
 EEJ  plan-7  O45  0.020
 EEJ  plan-7  C46  0.020
 EEJ  plan-8  N3   0.020
 EEJ  plan-8  C4   0.020
 EEJ  plan-8  C31  0.020
 EEJ  plan-8  O33  0.020
 EEJ  plan-8  H47  0.020
 EEJ  plan-8  C32  0.020
 EEJ  plan-9  C15  0.020
 EEJ  plan-9  C34  0.020
 EEJ  plan-9  N18  0.020
 EEJ  plan-9  H56  0.020

