# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:30:46 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
#
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
 746  746  4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide  ligand  80  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_746
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
 746  C1    C  CR6   0   0.024  -1.3797  -3.4824   0.8348
 746  C2    C  CR6   0   0.034  -0.1562  -2.8946   0.4807
 746  C3    C  CH3   0  -0.754  -0.0177  -1.9905  -0.7111
 746  C4    C  CR6   0   0.313   0.9720  -3.2037   1.2494
 746  C5    C  CR16  0  -0.282   0.9020  -4.1061   2.3061
 746  C7    C  CR16  0  -0.265  -0.3017  -4.7164   2.6090
 746  C9    C  CR16  0  -0.297  -1.4390  -4.3949   1.8848
 746  C11   C  CR6   0   0.115  -2.6259  -3.1419   0.1164
 746  N12   N  N     0  -0.430  -2.9717  -1.8241   0.0424
 746  C13   C  CR6   0   0.375  -4.0636  -1.4981  -0.5648
 746  C14   C  CR6   0   0.497  -4.9694  -2.4752  -1.2049
 746  O15   O  O     0  -0.490  -5.9775  -2.1408  -1.8177
 746  N16   N  NR6   0  -0.481  -4.5791  -3.7666  -1.0563
 746  C17   C  CR16  0  -0.053  -3.4103  -4.1022  -0.4222
 746  N19   N  NH1   0  -0.765   2.1912  -2.5607   0.9543
 746  C21   C  C     0   0.528   3.3630  -3.2072   0.7265
 746  O22   O  O     0  -0.464   3.4670  -4.4212   0.7748
 746  C23   C  CR6   0  -0.069   4.5263  -2.3365   0.3935
 746  C24   C  CR16  0  -0.252   5.6010  -2.9043  -0.2897
 746  C26   C  CR16  0  -0.299   6.7014  -2.1411  -0.6290
 746  C28   C  CR6   0   0.201   6.7885  -0.7871  -0.2899
 746  C29   C  CR16  0  -0.323   5.7189  -0.2360   0.4103
 746  C31   C  CR16  0  -0.272   4.6050  -0.9943   0.7468
 746  C33   C  CT    0  -0.178   8.0234   0.0131  -0.6834
 746  C34   C  CH3   0  -0.631   8.1994  -0.0507  -2.2072
 746  C38   C  CH3   0  -0.666   7.9218   1.4816  -0.2703
 746  C42   C  CH3   0  -0.629   9.2574  -0.5970  -0.0028
 746  C46   C  CR6   0   0.372  -3.9205   0.9695  -0.2647
 746  N47   N  NH1   0  -0.775  -4.4971  -0.2161  -0.6844
 746  C48   C  CR16  0  -0.350  -4.6465   2.1429  -0.5107
 746  C49   C  CR16  0  -0.253  -4.1440   3.3744  -0.1463
 746  C50   C  CR6   0  -0.085  -2.9032   3.4812   0.4825
 746  C51   C  CR16  0  -0.262  -2.2005   2.3129   0.7534
 746  C52   C  CR16  0  -0.312  -2.6822   1.0693   0.3776
 746  C60   C  CH3   0  -0.527  -5.3967  -4.8106  -1.6583
 746  C71   C  C     0   0.520  -2.3703   4.7807   0.9824
 746  O72   O  O     0  -0.488  -1.9011   4.8457   2.1122
 746  C81   C  CH2   0  -0.172  -1.1908   6.2797  -1.8509
 746  C82   C  CH2   0  -0.344  -2.5230   5.8143  -1.2813
 746  N83   N  NT    0  -0.464  -2.4739   5.8617   0.1732
 746  C84   C  CH2   0  -0.339  -2.0776   7.1764   0.6529
 746  C85   C  CH2   0  -0.183  -0.7582   7.5917   0.0257
 746  O86   O  O2    0  -0.481  -0.8325   7.5600  -1.3830
 746  H3    H  HCH3  0   0.252  -0.0245  -0.9353  -0.4293
 746  H3A   H  HCH3  0   0.248   0.9203  -2.1801  -1.2327
 746  H3B   H  HCH3  0   0.258  -0.8242  -2.1349  -1.4249
 746  H5    H  HCR6  0   0.265   1.7793  -4.3092   2.9046
 746  H7    H  HCR6  0   0.260  -0.3599  -5.4199   3.4286
 746  H9    H  HCR6  0   0.254  -2.3902  -4.8379   2.1510
 746  H17   H  HCR6  0   0.308  -3.1688  -5.1538  -0.3824
 746  HN19  H  HNH1  0   0.416   2.1434  -1.5746   0.7512
 746  H24   H  HCR6  0   0.258   5.5695  -3.9481  -0.5726
 746  H26   H  HCR6  0   0.253   7.5072  -2.6181  -1.1722
 746  H29   H  HCR6  0   0.260   5.7345   0.8022   0.7108
 746  H31   H  HCR6  0   0.258   3.8173  -0.5122   1.3127
 746  H34   H  HCH3  0   0.231   7.3320   0.3645  -2.7237
 746  H34A  H  HCH3  0   0.230   9.0758   0.5264  -2.5085
 746  H34B  H  HCH3  0   0.229   8.3415  -1.0722  -2.5623
 746  H38   H  HCH3  0   0.232   7.8308   1.5985   0.8109
 746  H38A  H  HCH3  0   0.240   8.8243   2.0096  -0.5814
 746  H38B  H  HCH3  0   0.232   7.0709   1.9807  -0.7380
 746  H42   H  HCH3  0   0.229   9.4071  -1.6405  -0.2825
 746  H42A  H  HCH3  0   0.229  10.1549  -0.0466  -0.2926
 746  H42B  H  HCH3  0   0.230   9.1717  -0.5507   1.0842
 746  HN47  H  HNH1  0   0.417  -5.3834  -0.1259  -1.1617
 746  H48   H  HCR6  0   0.274  -5.6177   2.0821  -0.9874
 746  H49   H  HCR6  0   0.272  -4.7393   4.2580  -0.3394
 746  H51   H  HCR6  0   0.259  -1.2455   2.3651   1.2607
 746  H52   H  HCR6  0   0.296  -2.1049   0.1839   0.5856
 746  H60   H  HCH3  0   0.269  -6.4499  -4.5998  -1.4988
 746  H60A  H  HCH3  0   0.269  -5.2052  -4.8805  -2.7278
 746  H60B  H  HCH3  0   0.265  -5.1562  -5.7587  -1.1872
 746  H81A  H  HCH2  0   0.246  -1.2571   6.3353  -2.9385
 746  H82   H  HCH2  0   0.254  -3.3340   6.4575  -1.6346
 746  H82A  H  HCH2  0   0.278  -2.7207   4.8065  -1.6369
 746  H84   H  HCH2  0   0.254  -2.8601   7.8884   0.3729
 746  H84A  H  HCH2  0   0.268  -2.0007   7.1787   1.7372
 746  H85   H  HCH2  0   0.244  -0.5127   8.6138   0.3172
 746  H85A  H  HCH2  0   0.210   0.0442   6.9334   0.3883
 746  H81   H  HCH2  0   0.207  -0.4153   5.5426  -1.5960

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
 746  C2   C1    aromatic  1.403  0.020  1.403
 746  C1   C11   single    1.478  0.020  1.478
 746  C1   C9    aromatic  1.392  0.020  1.392
 746  C3   C2    single    1.502  0.020  1.502
 746  C4   C2    aromatic  1.400  0.020  1.400
 746  C3   H3    single    0.970  0.020  1.090
 746  C3   H3A   single    0.970  0.020  1.090
 746  C3   H3B   single    0.970  0.020  1.090
 746  N19  C4    single    1.410  0.020  1.410
 746  C4   C5    aromatic  1.391  0.020  1.391
 746  C5   C7    aromatic  1.383  0.020  1.383
 746  C5   H5    single    0.930  0.020  1.080
 746  C7   C9    aromatic  1.386  0.020  1.386
 746  C7   H7    single    0.930  0.020  1.080
 746  C9   H9    single    0.930  0.020  1.080
 746  C17  C11   double    1.352  0.020  1.352
 746  C11  N12   single    1.364  0.020  1.364
 746  N12  C13   double    1.291  0.020  1.291
 746  C14  C13   single    1.478  0.020  1.478
 746  C13  N47   single    1.359  0.020  1.359
 746  N16  C14   single    1.357  0.020  1.357
 746  C14  O15   double    1.226  0.020  1.226
 746  C60  N16   single    1.456  0.020  1.456
 746  C17  N16   single    1.371  0.020  1.371
 746  C17  H17   single    0.930  0.020  1.080
 746  C21  N19   single    1.358  0.020  1.358
 746  N19  HN19  single    0.860  0.020  1.020
 746  C23  C21   single    1.491  0.020  1.491
 746  C21  O22   double    1.219  0.020  1.219
 746  C24  C23   aromatic  1.394  0.020  1.394
 746  C31  C23   aromatic  1.390  0.020  1.390
 746  C26  C24   aromatic  1.381  0.020  1.381
 746  C24  H24   single    0.930  0.020  1.080
 746  C28  C26   aromatic  1.399  0.020  1.399
 746  C26  H26   single    0.930  0.020  1.080
 746  C33  C28   single    1.523  0.020  1.523
 746  C28  C29   aromatic  1.392  0.020  1.392
 746  C29  C31   aromatic  1.389  0.020  1.389
 746  C29  H29   single    0.930  0.020  1.080
 746  C31  H31   single    0.930  0.020  1.080
 746  C38  C33   single    1.529  0.020  1.529
 746  C42  C33   single    1.536  0.020  1.536
 746  C33  C34   single    1.535  0.020  1.535
 746  C34  H34   single    0.970  0.020  1.090
 746  C34  H34A  single    0.970  0.020  1.090
 746  C34  H34B  single    0.970  0.020  1.090
 746  C38  H38   single    0.970  0.020  1.090
 746  C38  H38A  single    0.970  0.020  1.090
 746  C38  H38B  single    0.970  0.020  1.090
 746  C42  H42   single    0.970  0.020  1.090
 746  C42  H42A  single    0.970  0.020  1.090
 746  C42  H42B  single    0.970  0.020  1.090
 746  N47  C46   single    1.384  0.020  1.384
 746  C46  C48   aromatic  1.402  0.020  1.402
 746  C46  C52   aromatic  1.399  0.020  1.399
 746  N47  HN47  single    0.860  0.020  1.020
 746  C48  C49   aromatic  1.379  0.020  1.379
 746  C48  H48   single    0.930  0.020  1.080
 746  C49  C50   aromatic  1.395  0.020  1.395
 746  C49  H49   single    0.930  0.020  1.080
 746  C50  C51   aromatic  1.390  0.020  1.390
 746  C50  C71   single    1.491  0.020  1.491
 746  C52  C51   aromatic  1.386  0.020  1.386
 746  C51  H51   single    0.930  0.020  1.080
 746  C52  H52   single    0.930  0.020  1.080
 746  C60  H60   single    0.970  0.020  1.090
 746  C60  H60A  single    0.970  0.020  1.090
 746  C60  H60B  single    0.970  0.020  1.090
 746  C71  O72   double    1.225  0.020  1.225
 746  C71  N83   single    1.354  0.020  1.354
 746  C82  C81   single    1.522  0.020  1.522
 746  O86  C81   single    1.409  0.020  1.409
 746  C81  H81   single    0.970  0.020  1.090
 746  C81  H81A  single    0.970  0.020  1.090
 746  N83  C82   single    1.456  0.020  1.456
 746  C82  H82   single    0.970  0.020  1.090
 746  C82  H82A  single    0.970  0.020  1.090
 746  C84  N83   single    1.454  0.020  1.454
 746  C84  C85   single    1.519  0.020  1.519
 746  C84  H84   single    0.970  0.020  1.090
 746  C84  H84A  single    0.970  0.020  1.090
 746  C85  O86   single    1.411  0.020  1.411
 746  C85  H85   single    0.970  0.020  1.090
 746  C85  H85A  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
 746  C11   C1   C9    118.79  3.000
 746  C9    C1   C2    120.14  3.000
 746  C11   C1   C2    121.07  3.000
 746  C4    C2   C3    119.62  3.000
 746  C4    C2   C1    118.15  3.000
 746  C3    C2   C1    122.20  3.000
 746  H3B   C3   H3A   107.54  3.000
 746  H3B   C3   H3    107.05  3.000
 746  H3A   C3   H3    107.27  3.000
 746  H3B   C3   C2    111.89  3.000
 746  H3A   C3   C2    110.75  3.000
 746  H3    C3   C2    112.09  3.000
 746  N19   C4   C5    119.89  3.000
 746  C5    C4   C2    121.32  3.000
 746  N19   C4   C2    118.78  3.000
 746  H5    C5   C7    120.13  3.000
 746  H5    C5   C4    120.09  3.000
 746  C7    C5   C4    119.76  3.000
 746  H7    C7   C9    120.17  3.000
 746  H7    C7   C5    119.99  3.000
 746  C9    C7   C5    119.82  3.000
 746  H9    C9   C7    119.84  3.000
 746  H9    C9   C1    119.41  3.000
 746  C7    C9   C1    120.74  3.000
 746  C17   C11  N12   121.16  3.000
 746  N12   C11  C1    117.55  3.000
 746  C17   C11  C1    121.28  3.000
 746  C13   N12  C11   118.93  3.000
 746  N47   C13  C14   112.96  3.000
 746  N47   C13  N12   123.33  3.000
 746  C14   C13  N12   123.70  3.000
 746  N16   C14  O15   123.41  3.000
 746  O15   C14  C13   122.68  3.000
 746  N16   C14  C13   113.91  3.000
 746  C60   N16  C17   119.62  3.000
 746  C17   N16  C14   121.90  3.000
 746  C60   N16  C14   118.39  3.000
 746  H17   C17  N16   116.49  3.000
 746  H17   C17  C11   123.19  3.000
 746  N16   C17  C11   120.32  3.000
 746  HN19  N19  C21   118.23  3.000
 746  HN19  N19  C4    116.58  3.000
 746  C21   N19  C4    124.37  3.000
 746  C23   C21  O22   121.59  3.000
 746  O22   C21  N19   122.75  3.000
 746  C23   C21  N19   115.65  3.000
 746  C31   C23  C24   118.30  3.000
 746  C31   C23  C21   123.46  3.000
 746  C24   C23  C21   118.23  3.000
 746  H24   C24  C26   119.47  3.000
 746  H24   C24  C23   119.90  3.000
 746  C26   C24  C23   120.62  3.000
 746  H26   C26  C28   120.12  3.000
 746  H26   C26  C24   118.21  3.000
 746  C28   C26  C24   121.67  3.000
 746  C33   C28  C29   123.02  3.000
 746  C29   C28  C26   117.21  3.000
 746  C33   C28  C26   119.77  3.000
 746  H29   C29  C31   117.95  3.000
 746  H29   C29  C28   120.59  3.000
 746  C31   C29  C28   121.46  3.000
 746  H31   C31  C29   117.83  3.000
 746  H31   C31  C23   121.42  3.000
 746  C29   C31  C23   120.73  3.000
 746  C42   C33  C38   108.38  3.000
 746  C42   C33  C34   109.35  3.000
 746  C38   C33  C34   108.40  3.000
 746  C34   C33  C28   109.12  3.000
 746  C42   C33  C28   109.16  3.000
 746  C38   C33  C28   112.39  3.000
 746  H34B  C34  H34A  107.50  3.000
 746  H34B  C34  H34   107.80  3.000
 746  H34A  C34  H34   107.83  3.000
 746  H34B  C34  C33   112.15  3.000
 746  H34A  C34  C33   110.12  3.000
 746  H34   C34  C33   111.27  3.000
 746  H38B  C38  H38A  107.53  3.000
 746  H38B  C38  H38   108.09  3.000
 746  H38A  C38  H38   107.44  3.000
 746  H38B  C38  C33   112.04  3.000
 746  H38A  C38  C33   109.45  3.000
 746  H38   C38  C33   112.09  3.000
 746  H42B  C42  H42A  107.91  3.000
 746  H42B  C42  H42   107.87  3.000
 746  H42A  C42  H42   107.54  3.000
 746  H42B  C42  C33   111.19  3.000
 746  H42A  C42  C33   110.03  3.000
 746  H42   C42  C33   112.14  3.000
 746  C52   C46  C48   118.65  3.000
 746  C52   C46  N47   124.71  3.000
 746  C48   C46  N47   116.63  3.000
 746  HN47  N47  C46   115.61  3.000
 746  HN47  N47  C13   113.93  3.000
 746  C46   N47  C13   130.46  3.000
 746  H48   C48  C49   119.53  3.000
 746  H48   C48  C46   119.64  3.000
 746  C49   C48  C46   120.83  3.000
 746  H49   C49  C50   120.46  3.000
 746  H49   C49  C48   118.77  3.000
 746  C50   C49  C48   120.76  3.000
 746  C71   C50  C51   119.12  3.000
 746  C71   C50  C49   122.39  3.000
 746  C51   C50  C49   118.24  3.000
 746  H51   C51  C52   118.49  3.000
 746  H51   C51  C50   119.78  3.000
 746  C52   C51  C50   121.72  3.000
 746  H52   C52  C51   119.94  3.000
 746  H52   C52  C46   120.30  3.000
 746  C51   C52  C46   119.76  3.000
 746  H60B  C60  H60A  109.35  3.000
 746  H60B  C60  H60   108.70  3.000
 746  H60A  C60  H60   109.11  3.000
 746  H60B  C60  N16   108.80  3.000
 746  H60A  C60  N16   110.69  3.000
 746  H60   C60  N16   110.16  3.000
 746  N83   C71  O72   122.54  3.000
 746  N83   C71  C50   117.92  3.000
 746  O72   C71  C50   119.49  3.000
 746  H81A  C81  H81   107.94  3.000
 746  H81A  C81  O86   107.47  3.000
 746  H81   C81  O86   110.64  3.000
 746  H81A  C81  C82   109.60  3.000
 746  H81   C81  C82   109.00  3.000
 746  O86   C81  C82   112.09  3.000
 746  H82A  C82  H82   107.74  3.000
 746  H82A  C82  N83   111.29  3.000
 746  H82   C82  N83   109.18  3.000
 746  H82A  C82  C81   108.69  3.000
 746  H82   C82  C81   110.39  3.000
 746  N83   C82  C81   109.54  3.000
 746  C84   N83  C82   111.59  3.000
 746  C84   N83  C71   120.24  3.000
 746  C82   N83  C71   124.99  3.000
 746  H84A  C84  H84   107.72  3.000
 746  H84A  C84  C85   110.48  3.000
 746  H84   C84  C85   109.73  3.000
 746  H84A  C84  N83   110.49  3.000
 746  H84   C84  N83   107.99  3.000
 746  C85   C84  N83   110.35  3.000
 746  H85A  C85  H85   107.98  3.000
 746  H85A  C85  O86   110.74  3.000
 746  H85   C85  O86   107.44  3.000
 746  H85A  C85  C84   109.52  3.000
 746  H85   C85  C84   109.96  3.000
 746  O86   C85  C84   111.13  3.000
 746  C85   O86  C81   111.43  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
 746  CONST_01  C5    C4   C2   C1      0.00   0.0  0
 746  CONST_02  C5    C7   C9   C1      0.00   0.0  0
 746  CONST_03  C7    C9   C1   C2      0.00   0.0  0
 746  CONST_04  C7    C5   C4   C2      0.00   0.0  0
 746  CONST_05  C9    C1   C2   C4      0.00   0.0  0
 746  CONST_06  C9    C7   C5   C4      0.00   0.0  0
 746  CONST_07  C28   C26  C24  C23     0.00   0.0  0
 746  CONST_08  C28   C29  C31  C23     0.00   0.0  0
 746  CONST_09  C29   C31  C23  C24     0.00   0.0  0
 746  CONST_10  C29   C28  C26  C24     0.00   0.0  0
 746  CONST_11  C31   C23  C24  C26     0.00   0.0  0
 746  CONST_12  C31   C29  C28  C26     0.00   0.0  0
 746  CONST_13  C50   C49  C48  C46     0.00   0.0  0
 746  CONST_14  C50   C51  C52  C46     0.00   0.0  0
 746  CONST_15  C51   C52  C46  C48     0.00   0.0  0
 746  CONST_16  C51   C50  C49  C48     0.00   0.0  0
 746  CONST_17  C52   C46  C48  C49     0.00   0.0  0
 746  CONST_18  C52   C51  C50  C49     0.00   0.0  0
 746  CONST_19  C11   C1   C2   C4    180.00   0.0  0
 746  CONST_20  C11   C1   C9   C7    180.00   0.0  0
 746  CONST_21  C14   C13  N12  C11     0.00   0.0  0
 746  CONST_22  C17   N16  C14  C13     0.00   0.0  0
 746  CONST_23  N19   C4   C2   C1    180.00   0.0  0
 746  CONST_24  C11   C1   C2   C3      0.00   0.0  0
 746  CONST_25  C9    C1   C2   C3    180.00   0.0  0
 746  CONST_26  C5    C4   C2   C3    180.00   0.0  0
 746  CONST_27  N19   C4   C5   C7    180.00   0.0  0
 746  CONST_28  C26   C24  C23  C21   180.00   0.0  0
 746  CONST_29  C29   C31  C23  C21   180.00   0.0  0
 746  CONST_30  C33   C28  C26  C24   180.00   0.0  0
 746  CONST_31  C33   C28  C29  C31   180.00   0.0  0
 746  CONST_32  C49   C48  C46  N47   180.00   0.0  0
 746  CONST_33  C51   C52  C46  N47   180.00   0.0  0
 746  CONST_34  C71   C50  C49  C48   180.00   0.0  0
 746  CONST_35  C71   C50  C51  C52   180.00   0.0  0
 746  CONST_37  C84   N83  C71  C50   180.00   0.0  0
 746  CONST_38  C46   N47  C13  N12     0.00   0.0  0
 746  CONST_39  C48   C46  N47  C13   180.00   0.0  0
 746  CONST_40  C52   C46  N47  C13     0.00   0.0  0
 746  CONST_41  C46   N47  C13  C14   180.00   0.0  0
 746  CONST_42  N47   C13  N12  C11   180.00   0.0  0
 746  CONST_43  C60   N16  C14  C13   180.00   0.0  0
 746  CONST_44  C17   N16  C14  O15   180.00   0.0  0
 746  CONST_45  H7    C7   C9   C1    180.00   0.0  0
 746  CONST_46  H9    C9   C1   C2    180.00   0.0  0
 746  CONST_47  H5    C5   C4   C2    180.00   0.0  0
 746  CONST_48  H26   C26  C24  C23   180.00   0.0  0
 746  CONST_49  H29   C29  C31  C23   180.00   0.0  0
 746  CONST_50  H31   C31  C23  C24   180.00   0.0  0
 746  CONST_51  H24   C24  C26  C28   180.00   0.0  0
 746  CONST_52  H49   C49  C48  C46   180.00   0.0  0
 746  CONST_53  H51   C51  C52  C46   180.00   0.0  0
 746  CONST_54  H52   C52  C46  C48   180.00   0.0  0
 746  CONST_55  H48   C48  C49  C50   180.00   0.0  0
 746  CONST_56  C23   C21  N19  C4    180.00   0.0  0
 746  CONST_58  C84   N83  C71  O72     0.00   0.0  0
 746  CONST_61  C60   N16  C14  O15     0.00   0.0  0
 746  CONST_63  HN47  N47  C46  C48     0.00   0.0  0
 746  CONST_64  O22   C21  N19  C4      0.00   0.0  0
 746  Var_01    C17   C11  C1   C2    126.47  30.0  2
 746  Var_02    C84   N83  C82  C81    54.03  30.0  1
 746  Var_03    C84   C85  O86  C81   -57.71  30.0  1
 746  Var_04    C85   C84  N83  C82   -54.82  30.0  1
 746  Var_05    O86   C81  C82  N83   -55.42  30.0  1
 746  Var_06    O86   C85  C84  N83    55.99  30.0  1
 746  Var_07    N83   C71  C50  C49   -45.06  30.0  2
 746  Var_08    C24   C23  C21  N19  -158.06  30.0  2
 746  Var_09    C38   C33  C28  C26   178.14  30.0  2
 746  Var_10    H3    C3   C2   C1     99.83  30.0  2
 746  Var_11    H60   C60  N16  C14   -42.25  30.0  3
 746  Var_12    H38   C38  C33  C28    61.37  30.0  3
 746  Var_13    H42   C42  C33  C28    59.15  30.0  3
 746  Var_14    H34   C34  C33  C28    59.95  30.0  3

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
 746  plan-1  C1    0.020
 746  plan-1  C2    0.020
 746  plan-1  C3    0.020
 746  plan-1  C4    0.020
 746  plan-1  C5    0.020
 746  plan-1  C7    0.020
 746  plan-1  C9    0.020
 746  plan-1  C11   0.020
 746  plan-1  N19   0.020
 746  plan-1  H5    0.020
 746  plan-1  H7    0.020
 746  plan-1  H9    0.020
 746  plan-2  C21   0.020
 746  plan-2  C23   0.020
 746  plan-2  C24   0.020
 746  plan-2  C26   0.020
 746  plan-2  C28   0.020
 746  plan-2  C29   0.020
 746  plan-2  C31   0.020
 746  plan-2  C33   0.020
 746  plan-2  H24   0.020
 746  plan-2  H26   0.020
 746  plan-2  H29   0.020
 746  plan-2  H31   0.020
 746  plan-3  C46   0.020
 746  plan-3  N47   0.020
 746  plan-3  C48   0.020
 746  plan-3  C49   0.020
 746  plan-3  C50   0.020
 746  plan-3  C51   0.020
 746  plan-3  C52   0.020
 746  plan-3  C71   0.020
 746  plan-3  H48   0.020
 746  plan-3  H49   0.020
 746  plan-3  H51   0.020
 746  plan-3  H52   0.020
 746  plan-4  C4    0.020
 746  plan-4  N19   0.020
 746  plan-4  C21   0.020
 746  plan-4  O22   0.020
 746  plan-4  C23   0.020
 746  plan-4  HN19  0.020
 746  plan-5  C50   0.020
 746  plan-5  C71   0.020
 746  plan-5  O72   0.020
 746  plan-5  C82   0.020
 746  plan-5  N83   0.020
 746  plan-5  C84   0.020
 746  plan-6  C1    0.020
 746  plan-6  C11   0.020
 746  plan-6  N12   0.020
 746  plan-6  C13   0.020
 746  plan-6  C14   0.020
 746  plan-6  O15   0.020
 746  plan-6  N16   0.020
 746  plan-6  C17   0.020
 746  plan-6  C46   0.020
 746  plan-6  N47   0.020
 746  plan-6  C60   0.020
 746  plan-6  H17   0.020
 746  plan-6  HN47  0.020

