# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:20:25 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)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
 HG4  HG4  1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}  ligand  88  50  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HG4
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
 HG4  C10  C  CR5   0   0.285   0.9223   4.2845   1.5326
 HG4  C15  C  CR15  0  -0.527   1.2891   2.9633   1.2515
 HG4  C17  C  CR5   0   0.310   2.6037   3.0384   0.8331
 HG4  C22  C  CR5   0   0.714   3.7225  -0.4656   0.4946
 HG4  C24  C  CR56  0   0.176   5.0147  -2.0119  -0.1445
 HG4  C28  C  CR16  0  -0.302   4.7159  -4.7562  -0.2644
 HG4  C01  C  CH3   0  -0.667   4.2175   5.5120  -0.8829
 HG4  C11  C  CH3   0  -0.737  -0.3872   4.7881   2.0285
 HG4  C18  C  C     0   0.514   3.4882   1.9689   0.3364
 HG4  C25  C  CR16  0  -0.363   6.0693  -2.7741  -0.6258
 HG4  C27  C  CR6   0  -0.058   5.9210  -4.1559  -0.6699
 HG4  C30  C  CR16  0  -0.294   3.6507  -4.0107   0.2080
 HG4  C32  C  CR56  0   0.362   3.8270  -2.6363   0.2672
 HG4  C37  C  CH2   0  -0.443   0.6987  -1.5802  -0.1839
 HG4  C40  C  CH2   0  -0.443  -0.7688  -1.5432   0.2206
 HG4  C43  C  CH2   0  -0.353  -1.6818  -1.6516  -0.9936
 HG4  C47  C  CR5   0   0.711  -3.7411  -0.2823  -0.4712
 HG4  C50  C  C     0   0.512  -3.3768   2.1342  -0.3025
 HG4  C52  C  CR5   0   0.308  -2.4507   3.1610  -0.8131
 HG4  C53  C  CR15  0  -0.526  -1.1449   3.0233  -1.2418
 HG4  C55  C  CR5   0   0.285  -0.7179   4.3264  -1.5248
 HG4  C56  C  CH3   0  -0.737   0.6109   4.7686  -2.0281
 HG4  C65  C  CH3   0  -0.666  -3.9265   5.7203   0.9105
 HG4  C70  C  CR56  0   0.176  -5.0970  -1.7654   0.1855
 HG4  C71  C  CR16  0  -0.363  -6.1814  -2.4775   0.6774
 HG4  C73  C  CR6   0  -0.058  -6.0913  -3.8637   0.7356
 HG4  C74  C  CR16  0  -0.302  -4.9142  -4.5187   0.3318
 HG4  C76  C  CR16  0  -0.293  -3.8201  -3.8238  -0.1511
 HG4  C78  C  CR56  0   0.361  -3.9384  -2.4439  -0.2230
 HG4  C79  C  C     0   0.492  -7.2688  -4.6110   1.2729
 HG4  C84  C  C     0   0.492   7.0687  -4.9583  -1.1918
 HG4  N08  N  NR5   0  -0.329   2.9498   4.3454   0.8873
 HG4  N09  N  N     0  -0.280   1.9442   5.0964   1.3073
 HG4  N20  N  NH1   0  -0.785   3.1411   0.7369   0.8292
 HG4  N23  N  N     0  -0.474   4.9174  -0.6498   0.0203
 HG4  N33  N  NR5   0  -0.578   3.0082  -1.6180   0.6825
 HG4  N46  N  NR5   0  -0.577  -3.0772  -1.4658  -0.6484
 HG4  N60  N  N     0  -0.280  -1.6984   5.1857  -1.2915
 HG4  N61  N  NR5   0  -0.329  -2.7350   4.4825  -0.8635
 HG4  N69  N  N     0  -0.473  -4.9418  -0.4104   0.0065
 HG4  N80  N  NH2   0  -0.817  -7.3539  -5.9109   0.9444
 HG4  N85  N  NH2   0  -0.817   7.0983  -6.2561  -0.8463
 HG4  O19  O  O     0  -0.415   4.3972   2.1545  -0.4408
 HG4  O51  O  O     0  -0.415  -4.2487   2.3582   0.5065
 HG4  O83  O  O     0  -0.486  -8.1022  -4.0576   1.9789
 HG4  O88  O  O     0  -0.486   7.9285  -4.4490  -1.8995
 HG4  H16  H  HCR5  0   0.260   0.6583   2.0904   1.3145
 HG4  H29  H  HCR6  0   0.258   4.5869  -5.8276  -0.3420
 HG4  H04  H  HCH3  0   0.236   4.1014   4.6998  -1.5988
 HG4  H03  H  HCH3  0   0.234   3.4197   6.2364  -1.0443
 HG4  H02  H  HCH3  0   0.242   5.1675   6.0073  -1.0823
 HG4  H06  H  HCH2  0   0.263   5.0179   4.2932   0.7117
 HG4  H07  H  HCH2  0   0.267   4.3304   5.8130   1.2506
 HG4  H13  H  HCH3  0   0.253  -0.4876   4.6382   3.1049
 HG4  H12  H  HCH3  0   0.248  -0.4999   5.8514   1.8259
 HG4  H14  H  HCH3  0   0.248  -1.2116   4.2618   1.5498
 HG4  H26  H  HCR6  0   0.261   6.9867  -2.3019  -0.9509
 HG4  H31  H  HCR6  0   0.276   2.7285  -4.4921   0.5055
 HG4  H35  H  HCH2  0   0.275   1.3615  -1.0103   1.8051
 HG4  H36  H  HCH2  0   0.291   1.4616  -2.7143   1.4926
 HG4  H38  H  HCH2  0   0.241   0.9577  -0.6613  -0.7175
 HG4  H39  H  HCH2  0   0.256   0.8807  -2.4059  -0.8772
 HG4  H41  H  HCH2  0   0.256  -0.9917  -2.3609   0.9115
 HG4  H42  H  HCH2  0   0.242  -0.9797  -0.6147   0.7587
 HG4  H44  H  HCH2  0   0.272  -1.4011  -0.9315  -1.7643
 HG4  H45  H  HCH2  0   0.292  -1.5836  -2.6310  -1.4614
 HG4  H54  H  HCR5  0   0.260  -0.5578   2.1209  -1.3112
 HG4  H59  H  HCH3  0   0.253   0.7087   4.5889  -3.1001
 HG4  H58  H  HCH3  0   0.247   0.7615   5.8318  -1.8511
 HG4  H57  H  HCH3  0   0.249   1.4142   4.2243  -1.5338
 HG4  H63  H  HCH2  0   0.263  -4.7999   4.5184  -0.6580
 HG4  H64  H  HCH2  0   0.267  -4.0590   6.0030  -1.2249
 HG4  H66  H  HCH3  0   0.236  -3.8265   4.9111   1.6323
 HG4  H67  H  HCH3  0   0.234  -3.1009   6.4178   1.0506
 HG4  H68  H  HCH3  0   0.242  -4.8548   6.2509   1.1208
 HG4  H72  H  HCR6  0   0.261  -7.0769  -1.9638   1.0010
 HG4  H75  H  HCR6  0   0.258  -4.8300  -5.5938   0.4197
 HG4  H77  H  HCR6  0   0.277  -2.9198  -4.3454  -0.4479
 HG4  H21  H  HNH1  0   0.437   2.4463   0.7164   1.5600
 HG4  H49  H  HNH1  0   0.435  -2.4445   0.8435  -1.5756
 HG4  H82  H  HNH2  0   0.411  -6.7793  -6.3296   0.2345
 HG4  H81  H  HNH2  0   0.403  -8.1404  -6.4510   1.2663
 HG4  H87  H  HNH2  0   0.411   6.5001  -6.6437  -0.1380
 HG4  H86  H  HNH2  0   0.403   7.8625  -6.8327  -1.1581
 HG4  C05  C  CH2   0  -0.303   4.2055   4.9948   0.5436
 HG4  C34  C  CH2   0  -0.356   1.6062  -1.7386   1.0297
 HG4  N48  N  NH1   0  -0.783  -3.1110   0.8923  -0.8195
 HG4  C62  C  CH2   0  -0.304  -3.9571   5.1883  -0.5102

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
 HG4  C56  C55  single    1.488  0.020  1.488
 HG4  C53  C55  aromatic  1.400  0.020  1.400
 HG4  C53  C52  aromatic  1.381  0.020  1.381
 HG4  C55  N60  aromatic  1.324  0.020  1.324
 HG4  O51  C50  double    1.210  0.020  1.210
 HG4  N60  N61  aromatic  1.324  0.020  1.324
 HG4  C52  C50  single    1.474  0.020  1.474
 HG4  C52  N61  aromatic  1.353  0.020  1.353
 HG4  C50  N48  single    1.371  0.020  1.371
 HG4  C01  C05  single    1.517  0.020  1.517
 HG4  N61  C62  single    1.455  0.020  1.455
 HG4  C11  C10  single    1.488  0.020  1.488
 HG4  N09  C10  aromatic  1.324  0.020  1.324
 HG4  N09  N08  aromatic  1.324  0.020  1.324
 HG4  N48  C47  single    1.378  0.020  1.378
 HG4  C62  C65  single    1.517  0.020  1.517
 HG4  N69  C47  aromatic  1.299  0.020  1.299
 HG4  N69  C70  aromatic  1.375  0.020  1.375
 HG4  C10  C15  aromatic  1.400  0.020  1.400
 HG4  C05  N08  single    1.455  0.020  1.455
 HG4  N08  C17  aromatic  1.353  0.020  1.353
 HG4  C47  N46  aromatic  1.369  0.020  1.369
 HG4  C71  C70  aromatic  1.387  0.020  1.387
 HG4  C71  C73  aromatic  1.390  0.020  1.390
 HG4  C70  C78  aromatic  1.403  0.020  1.403
 HG4  N80  C79  single    1.343  0.020  1.343
 HG4  C15  C17  aromatic  1.382  0.020  1.382
 HG4  C17  C18  single    1.474  0.020  1.474
 HG4  N46  C78  aromatic  1.371  0.020  1.371
 HG4  N46  C43  single    1.449  0.020  1.449
 HG4  C79  C73  single    1.495  0.020  1.495
 HG4  C79  O83  double    1.224  0.020  1.224
 HG4  C73  C74  aromatic  1.406  0.020  1.406
 HG4  C78  C76  aromatic  1.387  0.020  1.387
 HG4  C40  C43  single    1.523  0.020  1.523
 HG4  C40  C37  single    1.523  0.020  1.523
 HG4  C18  N20  single    1.372  0.020  1.372
 HG4  C18  O19  double    1.210  0.020  1.210
 HG4  N20  C22  single    1.377  0.020  1.377
 HG4  C34  C37  single    1.524  0.020  1.524
 HG4  C34  N33  single    1.449  0.020  1.449
 HG4  C74  C76  aromatic  1.383  0.020  1.383
 HG4  C22  N33  aromatic  1.369  0.020  1.369
 HG4  C22  N23  aromatic  1.299  0.020  1.299
 HG4  N33  C32  aromatic  1.371  0.020  1.371
 HG4  N23  C24  aromatic  1.375  0.020  1.375
 HG4  C32  C30  aromatic  1.387  0.020  1.387
 HG4  C32  C24  aromatic  1.404  0.020  1.404
 HG4  C30  C28  aromatic  1.383  0.020  1.383
 HG4  C24  C25  aromatic  1.387  0.020  1.387
 HG4  C28  C27  aromatic  1.406  0.020  1.406
 HG4  C25  C27  aromatic  1.390  0.020  1.390
 HG4  C27  C84  single    1.494  0.020  1.494
 HG4  C84  N85  single    1.343  0.020  1.343
 HG4  C84  O88  double    1.225  0.020  1.225
 HG4  C15  H16  single    0.930  0.020  1.080
 HG4  C28  H29  single    0.930  0.020  1.080
 HG4  C01  H04  single    0.970  0.020  1.090
 HG4  C01  H03  single    0.970  0.020  1.090
 HG4  C01  H02  single    0.970  0.020  1.090
 HG4  C05  H06  single    0.970  0.020  1.090
 HG4  C05  H07  single    0.970  0.020  1.090
 HG4  C11  H13  single    0.970  0.020  1.090
 HG4  C11  H12  single    0.970  0.020  1.090
 HG4  C11  H14  single    0.970  0.020  1.090
 HG4  C25  H26  single    0.930  0.020  1.080
 HG4  C30  H31  single    0.930  0.020  1.080
 HG4  C34  H35  single    0.970  0.020  1.090
 HG4  C34  H36  single    0.970  0.020  1.090
 HG4  C37  H38  single    0.970  0.020  1.090
 HG4  C37  H39  single    0.970  0.020  1.090
 HG4  C40  H41  single    0.970  0.020  1.090
 HG4  C40  H42  single    0.970  0.020  1.090
 HG4  C43  H44  single    0.970  0.020  1.090
 HG4  C43  H45  single    0.970  0.020  1.090
 HG4  C53  H54  single    0.930  0.020  1.080
 HG4  C56  H59  single    0.970  0.020  1.090
 HG4  C56  H58  single    0.970  0.020  1.090
 HG4  C56  H57  single    0.970  0.020  1.090
 HG4  C62  H63  single    0.970  0.020  1.090
 HG4  C62  H64  single    0.970  0.020  1.090
 HG4  C65  H66  single    0.970  0.020  1.090
 HG4  C65  H67  single    0.970  0.020  1.090
 HG4  C65  H68  single    0.970  0.020  1.090
 HG4  C71  H72  single    0.930  0.020  1.080
 HG4  C74  H75  single    0.930  0.020  1.080
 HG4  C76  H77  single    0.930  0.020  1.080
 HG4  N20  H21  single    0.860  0.020  1.020
 HG4  N48  H49  single    0.860  0.020  1.020
 HG4  N80  H82  single    0.860  0.020  1.020
 HG4  N80  H81  single    0.860  0.020  1.020
 HG4  N85  H87  single    0.860  0.020  1.020
 HG4  N85  H86  single    0.860  0.020  1.020

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
 HG4  N09  C10  C11  121.89  3.000
 HG4  N09  C10  C15  110.02  3.000
 HG4  C11  C10  C15  128.09  3.000
 HG4  H16  C15  C17  128.17  3.000
 HG4  H16  C15  C10  126.78  3.000
 HG4  C17  C15  C10  105.00  3.000
 HG4  N08  C17  C18  124.11  3.000
 HG4  C18  C17  C15  129.31  3.000
 HG4  N08  C17  C15  106.49  3.000
 HG4  N33  C22  N23  114.26  3.000
 HG4  N23  C22  N20  126.95  3.000
 HG4  N33  C22  N20  118.79  3.000
 HG4  N23  C24  C32  110.22  3.000
 HG4  C32  C24  C25  120.04  3.000
 HG4  N23  C24  C25  129.75  3.000
 HG4  H29  C28  C30  117.79  3.000
 HG4  H29  C28  C27  120.29  3.000
 HG4  C30  C28  C27  121.90  3.000
 HG4  H02  C01  H03  108.00  3.000
 HG4  H02  C01  H04  108.16  3.000
 HG4  H03  C01  H04  108.69  3.000
 HG4  H02  C01  C05  109.50  3.000
 HG4  H03  C01  C05  111.10  3.000
 HG4  H04  C01  C05  111.29  3.000
 HG4  H14  C11  H12  108.18  3.000
 HG4  H14  C11  H13  107.31  3.000
 HG4  H12  C11  H13  107.95  3.000
 HG4  H14  C11  C10  110.87  3.000
 HG4  H12  C11  C10  111.08  3.000
 HG4  H13  C11  C10  111.30  3.000
 HG4  O19  C18  N20  123.95  3.000
 HG4  O19  C18  C17  123.76  3.000
 HG4  N20  C18  C17  112.26  3.000
 HG4  H26  C25  C27  120.98  3.000
 HG4  H26  C25  C24  120.60  3.000
 HG4  C27  C25  C24  118.42  3.000
 HG4  C84  C27  C25  117.57  3.000
 HG4  C84  C27  C28  121.98  3.000
 HG4  C25  C27  C28  120.43  3.000
 HG4  H31  C30  C32  122.52  3.000
 HG4  H31  C30  C28  120.69  3.000
 HG4  C32  C30  C28  116.79  3.000
 HG4  N33  C32  C30  132.30  3.000
 HG4  C30  C32  C24  122.41  3.000
 HG4  N33  C32  C24  105.29  3.000
 HG4  H39  C37  H38  106.60  3.000
 HG4  H39  C37  C40  110.32  3.000
 HG4  H38  C37  C40  109.72  3.000
 HG4  H39  C37  C34  109.11  3.000
 HG4  H38  C37  C34  109.57  3.000
 HG4  C40  C37  C34  111.40  3.000
 HG4  H42  C40  H41  106.54  3.000
 HG4  H42  C40  C43  109.69  3.000
 HG4  H41  C40  C43  109.16  3.000
 HG4  H42  C40  C37  109.71  3.000
 HG4  H41  C40  C37  110.26  3.000
 HG4  C43  C40  C37  111.36  3.000
 HG4  H45  C43  H44  105.46  3.000
 HG4  H45  C43  N46  107.71  3.000
 HG4  H44  C43  N46  109.34  3.000
 HG4  H45  C43  C40  110.62  3.000
 HG4  H44  C43  C40  111.21  3.000
 HG4  N46  C43  C40  112.22  3.000
 HG4  N69  C47  N48  126.87  3.000
 HG4  N69  C47  N46  114.26  3.000
 HG4  N48  C47  N46  118.87  3.000
 HG4  O51  C50  N48  124.01  3.000
 HG4  N48  C50  C52  112.24  3.000
 HG4  O51  C50  C52  123.73  3.000
 HG4  N61  C52  C53  106.53  3.000
 HG4  N61  C52  C50  124.15  3.000
 HG4  C53  C52  C50  129.20  3.000
 HG4  H54  C53  C55  126.84  3.000
 HG4  H54  C53  C52  128.16  3.000
 HG4  C55  C53  C52  104.96  3.000
 HG4  N60  C55  C56  121.86  3.000
 HG4  N60  C55  C53  110.03  3.000
 HG4  C56  C55  C53  128.11  3.000
 HG4  H57  C56  H58  108.20  3.000
 HG4  H57  C56  H59  107.31  3.000
 HG4  H58  C56  H59  107.95  3.000
 HG4  H57  C56  C55  110.90  3.000
 HG4  H58  C56  C55  111.03  3.000
 HG4  H59  C56  C55  111.31  3.000
 HG4  H68  C65  H67  107.99  3.000
 HG4  H68  C65  H66  108.19  3.000
 HG4  H67  C65  H66  108.72  3.000
 HG4  H68  C65  C62  109.52  3.000
 HG4  H67  C65  C62  111.10  3.000
 HG4  H66  C65  C62  111.22  3.000
 HG4  N69  C70  C78  110.19  3.000
 HG4  C78  C70  C71  120.02  3.000
 HG4  N69  C70  C71  129.79  3.000
 HG4  H72  C71  C73  120.97  3.000
 HG4  H72  C71  C70  120.61  3.000
 HG4  C73  C71  C70  118.42  3.000
 HG4  C79  C73  C74  121.99  3.000
 HG4  C74  C73  C71  120.44  3.000
 HG4  C79  C73  C71  117.55  3.000
 HG4  H75  C74  C76  117.77  3.000
 HG4  H75  C74  C73  120.31  3.000
 HG4  C76  C74  C73  121.89  3.000
 HG4  H77  C76  C78  122.44  3.000
 HG4  H77  C76  C74  120.78  3.000
 HG4  C78  C76  C74  116.77  3.000
 HG4  N46  C78  C76  132.25  3.000
 HG4  C76  C78  C70  122.44  3.000
 HG4  N46  C78  C70  105.31  3.000
 HG4  O83  C79  N80  122.36  3.000
 HG4  O83  C79  C73  121.17  3.000
 HG4  N80  C79  C73  116.48  3.000
 HG4  O88  C84  N85  122.34  3.000
 HG4  O88  C84  C27  121.18  3.000
 HG4  N85  C84  C27  116.48  3.000
 HG4  N09  N08  C05  118.52  3.000
 HG4  C05  N08  C17  129.98  3.000
 HG4  N09  N08  C17  111.50  3.000
 HG4  N08  N09  C10  107.00  3.000
 HG4  H21  N20  C18  116.93  3.000
 HG4  H21  N20  C22  116.69  3.000
 HG4  C18  N20  C22  126.18  3.000
 HG4  C24  N23  C22  104.44  3.000
 HG4  C34  N33  C32  126.05  3.000
 HG4  C32  N33  C22  105.79  3.000
 HG4  C34  N33  C22  127.42  3.000
 HG4  C78  N46  C47  105.79  3.000
 HG4  C78  N46  C43  125.96  3.000
 HG4  C47  N46  C43  127.50  3.000
 HG4  N61  N60  C55  106.98  3.000
 HG4  N60  N61  C62  118.60  3.000
 HG4  C62  N61  C52  129.90  3.000
 HG4  N60  N61  C52  111.49  3.000
 HG4  C70  N69  C47  104.44  3.000
 HG4  H81  N80  H82  116.68  3.000
 HG4  H81  N80  C79  119.36  3.000
 HG4  H82  N80  C79  122.67  3.000
 HG4  H86  N85  H87  116.69  3.000
 HG4  H86  N85  C84  119.36  3.000
 HG4  H87  N85  C84  122.74  3.000
 HG4  H07  C05  H06  107.40  3.000
 HG4  H07  C05  N08  106.32  3.000
 HG4  H06  C05  N08  108.70  3.000
 HG4  H07  C05  C01  110.70  3.000
 HG4  H06  C05  C01  111.08  3.000
 HG4  N08  C05  C01  112.40  3.000
 HG4  H36  C34  H35  105.43  3.000
 HG4  H36  C34  N33  107.73  3.000
 HG4  H35  C34  N33  109.35  3.000
 HG4  H36  C34  C37  110.64  3.000
 HG4  H35  C34  C37  111.28  3.000
 HG4  N33  C34  C37  112.13  3.000
 HG4  H49  N48  C50  117.02  3.000
 HG4  H49  N48  C47  116.76  3.000
 HG4  C50  N48  C47  126.03  3.000
 HG4  H64  C62  H63  107.43  3.000
 HG4  H64  C62  N61  106.40  3.000
 HG4  H63  C62  N61  108.63  3.000
 HG4  H64  C62  C65  110.74  3.000
 HG4  H63  C62  C65  111.05  3.000
 HG4  N61  C62  C65  112.36  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
 HG4  CONST_01  C17  N08  N09  C10     0.00   0.0  0
 HG4  CONST_02  N08  C17  C15  C10     0.00   0.0  0
 HG4  CONST_03  N08  N09  C10  C15     0.00   0.0  0
 HG4  CONST_04  N09  N08  C17  C15     0.00   0.0  0
 HG4  CONST_05  N09  C10  C15  C17     0.00   0.0  0
 HG4  CONST_06  C30  C32  N33  C22   180.00   0.0  0
 HG4  CONST_07  C24  C32  N33  C22     0.00   0.0  0
 HG4  CONST_08  C32  C24  N23  C22     0.00   0.0  0
 HG4  CONST_09  C25  C24  N23  C22   180.00   0.0  0
 HG4  CONST_10  N33  C22  N23  C24     0.00   0.0  0
 HG4  CONST_11  C28  C30  C32  C24     0.00   0.0  0
 HG4  CONST_12  C28  C27  C25  C24     0.00   0.0  0
 HG4  CONST_13  N33  C32  C30  C28   180.00   0.0  0
 HG4  CONST_14  N33  C32  C24  C25   180.00   0.0  0
 HG4  CONST_15  C30  C32  C24  C25     0.00   0.0  0
 HG4  CONST_16  C30  C28  C27  C25     0.00   0.0  0
 HG4  CONST_17  C32  C30  C28  C27     0.00   0.0  0
 HG4  CONST_18  N23  C24  C25  C27   180.00   0.0  0
 HG4  CONST_19  C32  C24  C25  C27     0.00   0.0  0
 HG4  CONST_20  N23  C24  C32  C30   180.00   0.0  0
 HG4  CONST_21  N23  C22  N33  C32     0.00   0.0  0
 HG4  CONST_22  C71  C70  N69  C47   180.00   0.0  0
 HG4  CONST_23  C78  C70  N69  C47     0.00   0.0  0
 HG4  CONST_24  C70  C78  N46  C47     0.00   0.0  0
 HG4  CONST_25  C76  C78  N46  C47   180.00   0.0  0
 HG4  CONST_26  N60  C55  C53  C52     0.00   0.0  0
 HG4  CONST_27  C55  N60  N61  C52     0.00   0.0  0
 HG4  CONST_28  N61  N60  C55  C53     0.00   0.0  0
 HG4  CONST_29  N60  N61  C52  C53     0.00   0.0  0
 HG4  CONST_30  N61  C52  C53  C55     0.00   0.0  0
 HG4  CONST_31  N46  C47  N69  C70     0.00   0.0  0
 HG4  CONST_32  C74  C73  C71  C70     0.00   0.0  0
 HG4  CONST_33  C74  C76  C78  C70     0.00   0.0  0
 HG4  CONST_34  N46  C78  C70  C71   180.00   0.0  0
 HG4  CONST_35  C76  C78  C70  C71     0.00   0.0  0
 HG4  CONST_36  C76  C74  C73  C71     0.00   0.0  0
 HG4  CONST_37  N69  C70  C71  C73   180.00   0.0  0
 HG4  CONST_38  C78  C70  C71  C73     0.00   0.0  0
 HG4  CONST_39  C78  C76  C74  C73     0.00   0.0  0
 HG4  CONST_40  N46  C78  C76  C74   180.00   0.0  0
 HG4  CONST_41  N69  C70  C78  C76   180.00   0.0  0
 HG4  CONST_42  N69  C47  N46  C78     0.00   0.0  0
 HG4  CONST_43  N33  C32  C24  N23     0.00   0.0  0
 HG4  CONST_44  N69  C70  C78  N46     0.00   0.0  0
 HG4  CONST_45  C05  N08  N09  C10   180.00   0.0  0
 HG4  CONST_46  C18  C17  C15  C10   180.00   0.0  0
 HG4  CONST_47  C05  N08  C17  C15   180.00   0.0  0
 HG4  CONST_48  C11  C10  C15  C17   180.00   0.0  0
 HG4  CONST_49  N20  C22  N23  C24   180.00   0.0  0
 HG4  CONST_50  C34  N33  C32  C24   180.00   0.0  0
 HG4  CONST_51  C84  C27  C25  C24   180.00   0.0  0
 HG4  CONST_52  N08  N09  C10  C11   180.00   0.0  0
 HG4  CONST_53  N09  N08  C17  C18   180.00   0.0  0
 HG4  CONST_54  C34  N33  C32  C30     0.00   0.0  0
 HG4  CONST_55  C84  C27  C28  C30   180.00   0.0  0
 HG4  CONST_56  N20  C22  N33  C32   180.00   0.0  0
 HG4  CONST_57  N23  C22  N33  C34   180.00   0.0  0
 HG4  CONST_58  N69  C47  N46  C43   180.00   0.0  0
 HG4  CONST_59  C70  C78  N46  C43   180.00   0.0  0
 HG4  CONST_60  C76  C78  N46  C43     0.00   0.0  0
 HG4  CONST_61  C55  C53  C52  C50   180.00   0.0  0
 HG4  CONST_62  N60  N61  C52  C50   180.00   0.0  0
 HG4  CONST_63  C56  C55  C53  C52   180.00   0.0  0
 HG4  CONST_64  C62  N61  C52  C53   180.00   0.0  0
 HG4  CONST_65  C62  N61  N60  C55   180.00   0.0  0
 HG4  CONST_66  N61  N60  C55  C56   180.00   0.0  0
 HG4  CONST_67  N48  C47  N69  C70   180.00   0.0  0
 HG4  CONST_68  C79  C73  C71  C70   180.00   0.0  0
 HG4  CONST_69  C79  C73  C74  C76   180.00   0.0  0
 HG4  CONST_70  N48  C47  N46  C78   180.00   0.0  0
 HG4  CONST_71  H31  C30  C32  C24   180.00   0.0  0
 HG4  CONST_72  H26  C25  C27  C28   180.00   0.0  0
 HG4  CONST_73  H29  C28  C27  C25   180.00   0.0  0
 HG4  CONST_74  H77  C76  C78  C70   180.00   0.0  0
 HG4  CONST_75  H75  C74  C73  C71   180.00   0.0  0
 HG4  CONST_76  H72  C71  C73  C74   180.00   0.0  0
 HG4  CONST_77  H16  C15  C17  N08   180.00   0.0  0
 HG4  CONST_78  H54  C53  C55  N60   180.00   0.0  0
 HG4  CONST_79  C22  N20  C18  C17   180.00   0.0  0
 HG4  CONST_80  C52  C50  N48  C47   180.00   0.0  0
 HG4  CONST_87  O19  C18  N20  C22     0.00   0.0  0
 HG4  CONST_88  O51  C50  N48  C47     0.00   0.0  0
 HG4  CONST_89  H87  N85  C84  C27     0.00   0.0  0
 HG4  CONST_90  H86  N85  C84  C27   180.00   0.0  0
 HG4  CONST_91  H82  N80  C79  C73     0.00   0.0  0
 HG4  CONST_92  H81  N80  C79  C73   180.00   0.0  0
 HG4  Var_01    N20  C18  C17  C15   -26.93  30.0  2
 HG4  Var_02    C01  C05  N08  C17    93.94  30.0  2
 HG4  Var_03    C37  C34  N33  C22    81.01  30.0  2
 HG4  Var_04    N85  C84  C27  C28   -22.01  30.0  2
 HG4  Var_05    C47  N46  C43  C40    81.85  30.0  2
 HG4  Var_06    C65  C62  N61  C52    94.80  30.0  2
 HG4  Var_07    O51  C50  C52  C53   149.62  30.0  2
 HG4  Var_08    N80  C79  C73  C71   159.67  30.0  2
 HG4  Var_09    H13  C11  C10  C15    79.67  30.0  2
 HG4  Var_10    H59  C56  C55  C53    78.06  30.0  2
 HG4  Var_11    N46  C43  C40  C37  -173.43  30.0  3
 HG4  Var_12    N33  C34  C37  C40  -173.21  30.0  1
 HG4  Var_13    H04  C01  C05  N08   -61.73  30.0  3
 HG4  Var_14    H66  C65  C62  N61   -61.27  30.0  3
 HG4  Var_15    C43  C40  C37  C34  -169.20  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
 HG4  plan-1  C50  0.020
 HG4  plan-1  C52  0.020
 HG4  plan-1  C53  0.020
 HG4  plan-1  C55  0.020
 HG4  plan-1  C56  0.020
 HG4  plan-1  N60  0.020
 HG4  plan-1  N61  0.020
 HG4  plan-1  H54  0.020
 HG4  plan-1  C62  0.020
 HG4  plan-2  C10  0.020
 HG4  plan-2  C15  0.020
 HG4  plan-2  C17  0.020
 HG4  plan-2  C11  0.020
 HG4  plan-2  C18  0.020
 HG4  plan-2  N08  0.020
 HG4  plan-2  N09  0.020
 HG4  plan-2  H16  0.020
 HG4  plan-2  C05  0.020
 HG4  plan-3  C22  0.020
 HG4  plan-3  C24  0.020
 HG4  plan-3  C28  0.020
 HG4  plan-3  C25  0.020
 HG4  plan-3  C27  0.020
 HG4  plan-3  C30  0.020
 HG4  plan-3  C32  0.020
 HG4  plan-3  C84  0.020
 HG4  plan-3  N20  0.020
 HG4  plan-3  N23  0.020
 HG4  plan-3  N33  0.020
 HG4  plan-3  H29  0.020
 HG4  plan-3  H26  0.020
 HG4  plan-3  H31  0.020
 HG4  plan-3  C34  0.020
 HG4  plan-4  C43  0.020
 HG4  plan-4  C47  0.020
 HG4  plan-4  C70  0.020
 HG4  plan-4  C71  0.020
 HG4  plan-4  C73  0.020
 HG4  plan-4  C74  0.020
 HG4  plan-4  C76  0.020
 HG4  plan-4  C78  0.020
 HG4  plan-4  C79  0.020
 HG4  plan-4  N46  0.020
 HG4  plan-4  N69  0.020
 HG4  plan-4  H72  0.020
 HG4  plan-4  H75  0.020
 HG4  plan-4  H77  0.020
 HG4  plan-4  N48  0.020
 HG4  plan-5  C17  0.020
 HG4  plan-5  C22  0.020
 HG4  plan-5  C18  0.020
 HG4  plan-5  N20  0.020
 HG4  plan-5  O19  0.020
 HG4  plan-5  H21  0.020
 HG4  plan-6  C47  0.020
 HG4  plan-6  C50  0.020
 HG4  plan-6  C52  0.020
 HG4  plan-6  O51  0.020
 HG4  plan-6  H49  0.020
 HG4  plan-6  N48  0.020
 HG4  plan-7  C73  0.020
 HG4  plan-7  C79  0.020
 HG4  plan-7  N80  0.020
 HG4  plan-7  O83  0.020
 HG4  plan-7  H82  0.020
 HG4  plan-7  H81  0.020
 HG4  plan-8  C27  0.020
 HG4  plan-8  C84  0.020
 HG4  plan-8  N85  0.020
 HG4  plan-8  O88  0.020
 HG4  plan-8  H87  0.020
 HG4  plan-8  H86  0.020

