# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 07:46:29 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=C(C=C(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)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
 N42  N42  N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide  ligand  89  48  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N42
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
 N42  CBA  C  C2    0  -0.468    8.2636  -4.5963  -3.0621
 N42  CBB  C  C1    0  -0.340    8.1508  -3.7312  -2.0610
 N42  CBK  C  C     0   0.535    6.8704  -3.0339  -1.7760
 N42  OAH  O  O     0  -0.467    5.8603  -3.2090  -2.4358
 N42  NBF  N  NH1   0  -0.779    6.9579  -2.1893  -0.7149
 N42  CBS  C  CR6   0   0.371    5.9683  -1.3617  -0.1788
 N42  CAV  C  CR16  0  -0.413    4.6210  -1.6797  -0.2724
 N42  CBV  C  CR6   0  -0.179    6.3645  -0.1874   0.4903
 N42  CBM  C  C     0   0.545    7.8025   0.1556   0.6661
 N42  OAJ  O  O     0  -0.510    8.6027  -0.7107   1.0246
 N42  NBZ  N  NT    0  -0.458    8.1780   1.4343   0.4604
 N42  CBC  C  CH2   0  -0.332    9.5215   1.8791   0.7986
 N42  CAY  C  CH2   0  -0.185   10.2631   2.3147  -0.4525
 N42  OBI  O  O2    0  -0.481    9.5445   3.3071  -1.1512
 N42  CAZ  C  CH2   0  -0.175    8.2658   2.8452  -1.5183
 N42  CBD  C  CH2   0  -0.339    7.4404   2.4230  -0.3118
 N42  CAU  C  CR16  0  -0.259    5.3773   0.5996   1.0775
 N42  CAO  C  CR16  0  -0.324    4.0359   0.2871   0.9970
 N42  CBO  C  CR6   0   0.394    3.6436  -0.8650   0.3093
 N42  NBH  N  NH1   0  -0.769    2.3280  -1.2319   0.1706
 N42  CBU  C  CR6   0   0.103    1.2483  -0.5879   0.7749
 N42  CAW  C  CR16  0  -0.217    0.2259  -0.0689   0.0406
 N42  CBX  C  CR6   0   0.547    1.1951  -0.5912   2.2240
 N42  OAK  O  O     0  -0.494    2.0503  -1.0858   2.9501
 N42  NCA  N  NR6   0  -0.505    0.0784   0.0218   2.7656
 N42  CAB  C  CH3   0  -0.519   -0.0101   0.0581   4.2198
 N42  CAX  C  CR16  0   0.014   -0.9321   0.5277   2.0182
 N42  CBQ  C  CR6   0  -0.100   -0.9195   0.4904   0.6580
 N42  CBW  C  CR6   0   0.043   -2.0107   1.0743  -0.1498
 N42  CBN  C  CR6   0   0.024   -3.3531   0.7060   0.0247
 N42  CAA  C  CH3   0  -0.776   -3.7775  -0.3598   0.9953
 N42  CAR  C  CR16  0  -0.301   -1.6682   2.0046  -1.1314
 N42  CAM  C  CR16  0  -0.262   -2.6390   2.5991  -1.9174
 N42  CAN  C  CR16  0  -0.281   -3.9729   2.2801  -1.7260
 N42  CBR  C  CR6   0   0.309   -4.3235   1.3394  -0.7654
 N42  NBG  N  NH1   0  -0.757   -5.6779   1.0109  -0.5521
 N42  CBL  C  C     0   0.513   -6.5651   0.6741  -1.5215
 N42  OAI  O  O     0  -0.463   -6.2971   0.7073  -2.7103
 N42  CBP  C  CR6   0  -0.056   -7.9154   0.2619  -1.0399
 N42  CAP  C  CR16  0  -0.245   -8.9998   0.4314  -1.8928
 N42  CAS  C  CR16  0  -0.325  -10.2762   0.0537  -1.5033
 N42  CBT  C  CR6   0   0.201  -10.5146  -0.5272  -0.2594
 N42  CCB  C  CT    0  -0.176  -11.9000  -0.9645   0.1999
 N42  CAD  C  CH3   0  -0.631  -11.8835  -2.4736   0.4804
 N42  CAE  C  CH3   0  -0.631  -12.2642  -0.2107   1.4862
 N42  CAC  C  CH3   0  -0.667  -12.9757  -0.6850  -0.8496
 N42  CAT  C  CR16  0  -0.296   -9.4134  -0.7125   0.5807
 N42  CAQ  C  CR16  0  -0.276   -8.1397  -0.3251   0.2049
 N42  H1   H  H     0   0.265    9.1986  -5.1018  -3.2593
 N42  H2   H  H     0   0.262    7.4317  -4.8285  -3.7141
 N42  H4   H  H     0   0.271    9.0028  -3.5197  -1.4239
 N42  H6   H  HNH1  0   0.418    7.8630  -2.0970  -0.2730
 N42  H7   H  HCR6  0   0.279    4.3098  -2.5827  -0.7757
 N42  H8   H  HCH2  0   0.255    9.4385   2.7214   1.4923
 N42  H9   H  HCH2  0   0.272   10.0654   1.0836   1.3004
 N42  H10  H  HCH2  0   0.245   11.2296   2.7407  -0.1802
 N42  H11  H  HCH2  0   0.211   10.4458   1.4417  -1.0949
 N42  H12  H  HCH2  0   0.248    7.7582   3.6584  -2.0391
 N42  H13  H  HCH2  0   0.209    8.3464   1.9956  -2.2108
 N42  H14  H  HCH2  0   0.282    6.4973   2.0147  -0.6642
 N42  H15  H  HCH2  0   0.253    7.2156   3.2891   0.3180
 N42  H16  H  HCR6  0   0.273    5.6660   1.4960   1.6125
 N42  H17  H  HCR6  0   0.268    3.3079   0.9495   1.4440
 N42  H18  H  HNH1  0   0.401    2.1127  -1.8439  -0.6002
 N42  H19  H  HCR6  0   0.277    0.2841  -0.1017  -1.0415
 N42  H20  H  HCH3  0   0.263    0.8477   0.5782   4.6399
 N42  H21  H  HCH3  0   0.259   -0.9162   0.5825   4.5059
 N42  H22  H  HCH3  0   0.263   -0.0431  -0.9508   4.6255
 N42  H23  H  HCR6  0   0.306   -1.7478   0.9715   2.5708
 N42  H24  H  HCH3  0   0.256   -4.1755   0.0600   1.9229
 N42  H25  H  HCH3  0   0.256   -4.5590  -0.9873   0.5655
 N42  H26  H  HCH3  0   0.264   -2.9484  -1.0091   1.2674
 N42  H27  H  HCR6  0   0.256   -0.6292   2.2798  -1.2632
 N42  H28  H  HCR6  0   0.260   -2.3612   3.3294  -2.6658
 N42  H29  H  HCR6  0   0.265   -4.7349   2.7729  -2.3121
 N42  H30  H  HNH1  0   0.417   -5.9920   0.9888   0.4052
 N42  H31  H  HCR6  0   0.259   -8.8531   0.8730  -2.8700
 N42  H32  H  HCR6  0   0.257  -11.0890   0.2194  -2.1964
 N42  H33  H  HCH3  0   0.229  -11.1769  -2.7371   1.2681
 N42  H34  H  HCH3  0   0.230  -12.8727  -2.8065   0.8003
 N42  H35  H  HCH3  0   0.231  -11.6122  -3.0368  -0.4141
 N42  H36  H  HCH3  0   0.230  -12.2880   0.8676   1.3192
 N42  H37  H  HCH3  0   0.230  -13.2512  -0.5171   1.8394
 N42  H38  H  HCH3  0   0.229  -11.5530  -0.4083   2.2890
 N42  H39  H  HCH3  0   0.232  -12.7832  -1.2156  -1.7839
 N42  H40  H  HCH3  0   0.240  -13.9438  -1.0235  -0.4777
 N42  H41  H  HCH3  0   0.232  -13.0655   0.3790  -1.0763
 N42  H42  H  HCR6  0   0.255   -9.5391  -1.1745   1.5523
 N42  H43  H  HCR6  0   0.249   -7.3254  -0.5211   0.8921

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
 N42  CAD  CCB  single    1.535  0.020  1.535
 N42  CAB  NCA  single    1.457  0.020  1.457
 N42  CAC  CCB  single    1.529  0.020  1.529
 N42  CCB  CBT  single    1.524  0.020  1.524
 N42  CCB  CAE  single    1.535  0.020  1.535
 N42  OAK  CBX  double    1.226  0.020  1.226
 N42  NCA  CBX  single    1.384  0.020  1.384
 N42  NCA  CAX  single    1.355  0.020  1.355
 N42  CBT  CAT  aromatic  1.397  0.020  1.397
 N42  CBT  CAS  aromatic  1.393  0.020  1.393
 N42  CBX  CBU  single    1.450  0.020  1.450
 N42  CAT  CAQ  aromatic  1.383  0.020  1.383
 N42  CAS  CAP  aromatic  1.387  0.020  1.387
 N42  CAX  CBQ  double    1.361  0.020  1.361
 N42  CAA  CBN  single    1.503  0.020  1.503
 N42  CAQ  CBP  aromatic  1.394  0.020  1.394
 N42  CAP  CBP  aromatic  1.390  0.020  1.390
 N42  CBP  CBL  single    1.492  0.020  1.492
 N42  CBU  NBH  single    1.395  0.020  1.395
 N42  CBU  CAW  double    1.362  0.020  1.362
 N42  NBH  CBO  single    1.373  0.020  1.373
 N42  CBQ  CAW  single    1.416  0.020  1.416
 N42  CBQ  CBW  single    1.478  0.020  1.478
 N42  CBL  OAI  double    1.219  0.020  1.219
 N42  CBL  NBG  single    1.357  0.020  1.357
 N42  CBN  CBW  aromatic  1.403  0.020  1.403
 N42  CBN  CBR  aromatic  1.403  0.020  1.403
 N42  NBG  CBR  single    1.410  0.020  1.410
 N42  CBW  CAR  aromatic  1.395  0.020  1.395
 N42  CBO  CAO  aromatic  1.398  0.020  1.398
 N42  CBO  CAV  aromatic  1.399  0.020  1.399
 N42  CBR  CAN  aromatic  1.389  0.020  1.389
 N42  CAO  CAU  aromatic  1.380  0.020  1.380
 N42  CAV  CBS  aromatic  1.387  0.020  1.387
 N42  CAR  CAM  aromatic  1.383  0.020  1.383
 N42  CAU  CBV  aromatic  1.392  0.020  1.392
 N42  CAN  CAM  aromatic  1.385  0.020  1.385
 N42  CBS  CBV  aromatic  1.408  0.020  1.408
 N42  CBS  NBF  single    1.397  0.020  1.397
 N42  CBD  CAZ  single    1.522  0.020  1.522
 N42  CBD  NBZ  single    1.455  0.020  1.455
 N42  CAZ  OBI  single    1.408  0.020  1.408
 N42  CBV  CBM  single    1.489  0.020  1.489
 N42  CBA  CBB  double    1.328  0.020  1.328
 N42  OAH  CBK  double    1.219  0.020  1.219
 N42  NBF  CBK  single    1.359  0.020  1.359
 N42  CBK  CBB  single    1.486  0.020  1.486
 N42  NBZ  CBM  single    1.348  0.020  1.348
 N42  NBZ  CBC  single    1.455  0.020  1.455
 N42  OBI  CAY  single    1.410  0.020  1.410
 N42  CBM  OAJ  double    1.233  0.020  1.233
 N42  CBC  CAY  single    1.518  0.020  1.518
 N42  CBA  H1   single    0.930  0.020  1.080
 N42  CBA  H2   single    0.930  0.020  1.080
 N42  CBB  H4   single    0.930  0.020  1.080
 N42  NBF  H6   single    0.860  0.020  1.020
 N42  CAV  H7   single    0.930  0.020  1.080
 N42  CBC  H8   single    0.970  0.020  1.090
 N42  CBC  H9   single    0.970  0.020  1.090
 N42  CAY  H10  single    0.970  0.020  1.090
 N42  CAY  H11  single    0.970  0.020  1.090
 N42  CAZ  H12  single    0.970  0.020  1.090
 N42  CAZ  H13  single    0.970  0.020  1.090
 N42  CBD  H14  single    0.970  0.020  1.090
 N42  CBD  H15  single    0.970  0.020  1.090
 N42  CAU  H16  single    0.930  0.020  1.080
 N42  CAO  H17  single    0.930  0.020  1.080
 N42  NBH  H18  single    0.860  0.020  1.020
 N42  CAW  H19  single    0.930  0.020  1.080
 N42  CAB  H20  single    0.970  0.020  1.090
 N42  CAB  H21  single    0.970  0.020  1.090
 N42  CAB  H22  single    0.970  0.020  1.090
 N42  CAX  H23  single    0.930  0.020  1.080
 N42  CAA  H24  single    0.970  0.020  1.090
 N42  CAA  H25  single    0.970  0.020  1.090
 N42  CAA  H26  single    0.970  0.020  1.090
 N42  CAR  H27  single    0.930  0.020  1.080
 N42  CAM  H28  single    0.930  0.020  1.080
 N42  CAN  H29  single    0.930  0.020  1.080
 N42  NBG  H30  single    0.860  0.020  1.020
 N42  CAP  H31  single    0.930  0.020  1.080
 N42  CAS  H32  single    0.930  0.020  1.080
 N42  CAD  H33  single    0.970  0.020  1.090
 N42  CAD  H34  single    0.970  0.020  1.090
 N42  CAD  H35  single    0.970  0.020  1.090
 N42  CAE  H36  single    0.970  0.020  1.090
 N42  CAE  H37  single    0.970  0.020  1.090
 N42  CAE  H38  single    0.970  0.020  1.090
 N42  CAC  H39  single    0.970  0.020  1.090
 N42  CAC  H40  single    0.970  0.020  1.090
 N42  CAC  H41  single    0.970  0.020  1.090
 N42  CAT  H42  single    0.930  0.020  1.080
 N42  CAQ  H43  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
 N42  H2   CBA  H1   117.04  3.000
 N42  H2   CBA  CBB  121.91  3.000
 N42  H1   CBA  CBB  121.04  3.000
 N42  H4   CBB  CBK  118.22  3.000
 N42  H4   CBB  CBA  120.20  3.000
 N42  CBK  CBB  CBA  121.58  3.000
 N42  NBF  CBK  OAH  124.42  3.000
 N42  NBF  CBK  CBB  112.70  3.000
 N42  OAH  CBK  CBB  122.88  3.000
 N42  H6   NBF  CBS  114.35  3.000
 N42  H6   NBF  CBK  117.09  3.000
 N42  CBS  NBF  CBK  128.47  3.000
 N42  CBV  CBS  CAV  119.76  3.000
 N42  CBV  CBS  NBF  118.49  3.000
 N42  CAV  CBS  NBF  121.75  3.000
 N42  H7   CAV  CBO  118.66  3.000
 N42  H7   CAV  CBS  120.20  3.000
 N42  CBO  CAV  CBS  121.12  3.000
 N42  CAU  CBV  CBM  120.32  3.000
 N42  CBM  CBV  CBS  121.32  3.000
 N42  CAU  CBV  CBS  118.18  3.000
 N42  NBZ  CBM  OAJ  122.01  3.000
 N42  OAJ  CBM  CBV  119.97  3.000
 N42  NBZ  CBM  CBV  118.00  3.000
 N42  CBD  NBZ  CBC  112.56  3.000
 N42  CBC  NBZ  CBM  120.77  3.000
 N42  CBD  NBZ  CBM  125.73  3.000
 N42  H9   CBC  H8   107.99  3.000
 N42  H9   CBC  CAY  110.25  3.000
 N42  H8   CBC  CAY  109.79  3.000
 N42  H9   CBC  NBZ  110.22  3.000
 N42  H8   CBC  NBZ  108.22  3.000
 N42  CAY  CBC  NBZ  110.31  3.000
 N42  H11  CAY  H10  107.98  3.000
 N42  H11  CAY  OBI  110.73  3.000
 N42  H10  CAY  OBI  107.48  3.000
 N42  H11  CAY  CBC  109.57  3.000
 N42  H10  CAY  CBC  109.83  3.000
 N42  OBI  CAY  CBC  111.18  3.000
 N42  CAZ  OBI  CAY  111.16  3.000
 N42  H13  CAZ  H12  108.04  3.000
 N42  H13  CAZ  CBD  108.96  3.000
 N42  H12  CAZ  CBD  109.45  3.000
 N42  H13  CAZ  OBI  110.56  3.000
 N42  H12  CAZ  OBI  107.61  3.000
 N42  CBD  CAZ  OBI  112.14  3.000
 N42  H15  CBD  H14  107.81  3.000
 N42  H15  CBD  CAZ  110.38  3.000
 N42  H14  CBD  CAZ  108.54  3.000
 N42  H15  CBD  NBZ  109.66  3.000
 N42  H14  CBD  NBZ  110.90  3.000
 N42  CAZ  CBD  NBZ  109.53  3.000
 N42  H16  CAU  CAO  118.39  3.000
 N42  H16  CAU  CBV  119.15  3.000
 N42  CAO  CAU  CBV  122.46  3.000
 N42  H17  CAO  CBO  121.30  3.000
 N42  H17  CAO  CAU  119.46  3.000
 N42  CBO  CAO  CAU  119.22  3.000
 N42  NBH  CBO  CAO  122.61  3.000
 N42  CAO  CBO  CAV  119.24  3.000
 N42  NBH  CBO  CAV  118.15  3.000
 N42  H18  NBH  CBU  116.52  3.000
 N42  H18  NBH  CBO  116.39  3.000
 N42  CBU  NBH  CBO  125.07  3.000
 N42  CBX  CBU  CAW  120.82  3.000
 N42  CAW  CBU  NBH  121.57  3.000
 N42  CBX  CBU  NBH  117.41  3.000
 N42  H19  CAW  CBQ  119.37  3.000
 N42  H19  CAW  CBU  119.11  3.000
 N42  CBQ  CAW  CBU  121.51  3.000
 N42  NCA  CBX  OAK  120.64  3.000
 N42  NCA  CBX  CBU  114.81  3.000
 N42  OAK  CBX  CBU  124.56  3.000
 N42  CAX  NCA  CAB  119.73  3.000
 N42  CAX  NCA  CBX  123.45  3.000
 N42  CAB  NCA  CBX  116.77  3.000
 N42  H22  CAB  H21  108.93  3.000
 N42  H22  CAB  H20  108.86  3.000
 N42  H21  CAB  H20  109.00  3.000
 N42  H22  CAB  NCA  110.54  3.000
 N42  H21  CAB  NCA  109.01  3.000
 N42  H20  CAB  NCA  110.46  3.000
 N42  H23  CAX  CBQ  121.97  3.000
 N42  H23  CAX  NCA  115.74  3.000
 N42  CBQ  CAX  NCA  122.30  3.000
 N42  CBW  CBQ  CAX  121.92  3.000
 N42  CBW  CBQ  CAW  120.99  3.000
 N42  CAX  CBQ  CAW  117.01  3.000
 N42  CAR  CBW  CBN  119.84  3.000
 N42  CAR  CBW  CBQ  117.83  3.000
 N42  CBN  CBW  CBQ  122.33  3.000
 N42  CBR  CBN  CAA  119.26  3.000
 N42  CBR  CBN  CBW  118.25  3.000
 N42  CAA  CBN  CBW  122.47  3.000
 N42  H26  CAA  H25  107.54  3.000
 N42  H26  CAA  H24  107.13  3.000
 N42  H25  CAA  H24  107.12  3.000
 N42  H26  CAA  CBN  111.70  3.000
 N42  H25  CAA  CBN  110.85  3.000
 N42  H24  CAA  CBN  112.24  3.000
 N42  H27  CAR  CAM  119.67  3.000
 N42  H27  CAR  CBW  119.38  3.000
 N42  CAM  CAR  CBW  120.94  3.000
 N42  H28  CAM  CAN  119.89  3.000
 N42  H28  CAM  CAR  120.19  3.000
 N42  CAN  CAM  CAR  119.90  3.000
 N42  H29  CAN  CBR  120.39  3.000
 N42  H29  CAN  CAM  119.96  3.000
 N42  CBR  CAN  CAM  119.64  3.000
 N42  NBG  CBR  CAN  120.31  3.000
 N42  CAN  CBR  CBN  121.38  3.000
 N42  NBG  CBR  CBN  118.31  3.000
 N42  H30  NBG  CBL  118.00  3.000
 N42  H30  NBG  CBR  116.63  3.000
 N42  CBL  NBG  CBR  125.31  3.000
 N42  CBP  CBL  OAI  121.42  3.000
 N42  OAI  CBL  NBG  123.11  3.000
 N42  CBP  CBL  NBG  115.46  3.000
 N42  CAQ  CBP  CAP  118.27  3.000
 N42  CAP  CBP  CBL  118.32  3.000
 N42  CAQ  CBP  CBL  123.37  3.000
 N42  H31  CAP  CAS  119.30  3.000
 N42  H31  CAP  CBP  119.88  3.000
 N42  CAS  CAP  CBP  120.82  3.000
 N42  H32  CAS  CBT  120.51  3.000
 N42  H32  CAS  CAP  118.04  3.000
 N42  CBT  CAS  CAP  121.45  3.000
 N42  CAT  CBT  CCB  119.82  3.000
 N42  CAT  CBT  CAS  117.20  3.000
 N42  CCB  CBT  CAS  122.98  3.000
 N42  CAC  CCB  CAE  108.58  3.000
 N42  CAE  CCB  CAD  109.40  3.000
 N42  CAC  CCB  CAD  108.23  3.000
 N42  CAE  CCB  CBT  109.12  3.000
 N42  CAC  CCB  CBT  112.36  3.000
 N42  CAD  CCB  CBT  109.12  3.000
 N42  H35  CAD  H34  107.94  3.000
 N42  H35  CAD  H33  107.83  3.000
 N42  H34  CAD  H33  107.57  3.000
 N42  H35  CAD  CCB  111.11  3.000
 N42  H34  CAD  CCB  110.10  3.000
 N42  H33  CAD  CCB  112.12  3.000
 N42  H38  CAE  H37  107.48  3.000
 N42  H38  CAE  H36  107.81  3.000
 N42  H37  CAE  H36  107.87  3.000
 N42  H38  CAE  CCB  111.91  3.000
 N42  H37  CAE  CCB  110.35  3.000
 N42  H36  CAE  CCB  111.24  3.000
 N42  H41  CAC  H40  107.47  3.000
 N42  H41  CAC  H39  108.09  3.000
 N42  H40  CAC  H39  107.30  3.000
 N42  H41  CAC  CCB  112.25  3.000
 N42  H40  CAC  CCB  109.49  3.000
 N42  H39  CAC  CCB  112.00  3.000
 N42  H42  CAT  CAQ  118.03  3.000
 N42  H42  CAT  CBT  120.29  3.000
 N42  CAQ  CAT  CBT  121.68  3.000
 N42  H43  CAQ  CAT  117.97  3.000
 N42  H43  CAQ  CBP  121.44  3.000
 N42  CAT  CAQ  CBP  120.56  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
 N42  CONST_01  CAO  CBO  CAV  CBS     0.00   0.0  0
 N42  CONST_02  CAO  CAU  CBV  CBS     0.00   0.0  0
 N42  CONST_03  CAU  CAO  CBO  CAV     0.00   0.0  0
 N42  CONST_04  CAU  CBV  CBS  CAV     0.00   0.0  0
 N42  CONST_05  CBO  CAO  CAU  CBV     0.00   0.0  0
 N42  CONST_06  CBO  CAV  CBS  CBV     0.00   0.0  0
 N42  CONST_07  CAN  CBR  CBN  CBW     0.00   0.0  0
 N42  CONST_08  CAN  CAM  CAR  CBW     0.00   0.0  0
 N42  CONST_09  CAM  CAR  CBW  CBN     0.00   0.0  0
 N42  CONST_10  CAM  CAN  CBR  CBN     0.00   0.0  0
 N42  CONST_11  CBR  CBN  CBW  CAR     0.00   0.0  0
 N42  CONST_12  CBR  CAN  CAM  CAR     0.00   0.0  0
 N42  CONST_13  CBT  CAT  CAQ  CBP     0.00   0.0  0
 N42  CONST_14  CBT  CAS  CAP  CBP     0.00   0.0  0
 N42  CONST_15  CAT  CBT  CAS  CAP     0.00   0.0  0
 N42  CONST_16  CAT  CAQ  CBP  CAP     0.00   0.0  0
 N42  CONST_17  CAQ  CAT  CBT  CAS     0.00   0.0  0
 N42  CONST_18  CAQ  CBP  CAP  CAS     0.00   0.0  0
 N42  CONST_19  CBR  CBN  CBW  CBQ   180.00   0.0  0
 N42  CONST_20  CAM  CAR  CBW  CBQ   180.00   0.0  0
 N42  CONST_21  CAX  NCA  CBX  CBU     0.00   0.0  0
 N42  CONST_22  CBO  CAV  CBS  NBF   180.00   0.0  0
 N42  CONST_23  CAU  CBV  CBS  NBF   180.00   0.0  0
 N42  CONST_24  NBH  CBO  CAV  CBS   180.00   0.0  0
 N42  CONST_25  CBM  CBV  CBS  CAV   180.00   0.0  0
 N42  CONST_26  CAO  CAU  CBV  CBM   180.00   0.0  0
 N42  CONST_27  NBH  CBO  CAO  CAU   180.00   0.0  0
 N42  CONST_28  CAA  CBN  CBW  CBQ     0.00   0.0  0
 N42  CONST_29  NBG  CBR  CBN  CBW   180.00   0.0  0
 N42  CONST_30  CAR  CBW  CBN  CAA   180.00   0.0  0
 N42  CONST_31  CAN  CBR  CBN  CAA   180.00   0.0  0
 N42  CONST_32  NBG  CBR  CAN  CAM   180.00   0.0  0
 N42  CONST_33  CAT  CAQ  CBP  CBL   180.00   0.0  0
 N42  CONST_34  CAS  CAP  CBP  CBL   180.00   0.0  0
 N42  CONST_35  CCB  CBT  CAS  CAP   180.00   0.0  0
 N42  CONST_36  CAQ  CAT  CBT  CCB   180.00   0.0  0
 N42  CONST_39  CBC  NBZ  CBM  CBV   180.00   0.0  0
 N42  CONST_40  CBU  NBH  CBO  CAV   180.00   0.0  0
 N42  CONST_41  CBU  NBH  CBO  CAO     0.00   0.0  0
 N42  CONST_44  CAB  NCA  CBX  CBU   180.00   0.0  0
 N42  CONST_45  CAX  NCA  CBX  OAK   180.00   0.0  0
 N42  CONST_46  H16  CAU  CBV  CBS   180.00   0.0  0
 N42  CONST_47  H17  CAO  CBO  CAV   180.00   0.0  0
 N42  CONST_48  H7   CAV  CBS  CBV   180.00   0.0  0
 N42  CONST_49  H27  CAR  CBW  CBQ     0.00   0.0  0
 N42  CONST_50  H28  CAM  CAR  CBW   180.00   0.0  0
 N42  CONST_51  H29  CAN  CBR  CBN   180.00   0.0  0
 N42  CONST_52  H42  CAT  CAQ  CBP   180.00   0.0  0
 N42  CONST_53  H32  CAS  CAP  CBP   180.00   0.0  0
 N42  CONST_54  H43  CAQ  CBP  CAP   180.00   0.0  0
 N42  CONST_55  H31  CAP  CAS  CBT   180.00   0.0  0
 N42  CONST_57  CBC  NBZ  CBM  OAJ     0.00   0.0  0
 N42  CONST_58  CBP  CBL  NBG  CBR   180.00   0.0  0
 N42  CONST_63  CAB  NCA  CBX  OAK     0.00   0.0  0
 N42  CONST_67  CBS  NBF  CBK  CBB   180.00   0.0  0
 N42  CONST_68  CBS  NBF  CBK  OAH     0.00   0.0  0
 N42  CONST_69  OAI  CBL  NBG  CBR     0.00   0.0  0
 N42  Var_01    OBI  CAZ  CBD  NBZ   -54.92  30.0  1
 N42  Var_02    OBI  CAY  CBC  NBZ    55.46  30.0  1
 N42  Var_03    CAZ  CBD  NBZ  CBC    52.52  30.0  1
 N42  Var_04    CBD  CAZ  OBI  CAY    58.78  30.0  1
 N42  Var_05    CBD  NBZ  CBC  CAY   -53.28  30.0  1
 N42  Var_06    CBN  CBW  CBQ  CAW   128.31  30.0  2
 N42  Var_07    CAQ  CBP  CBL  NBG   -28.16  30.0  2
 N42  Var_08    CAD  CCB  CBT  CAS   119.72  30.0  2
 N42  Var_09    H20  CAB  NCA  CBX    59.00  30.0  3
 N42  Var_10    H24  CAA  CBN  CBW   101.07  30.0  2
 N42  Var_11    H33  CAD  CCB  CBT    60.92  30.0  3
 N42  Var_12    H39  CAC  CCB  CBT    60.57  30.0  3
 N42  Var_13    H36  CAE  CCB  CBT    60.89  30.0  3
 N42  Var_14    OAH  CBK  CBB  CBA    -0.14  30.0  2
 N42  Var_15    H1   CBA  CBB  CBK  -179.76   0.0  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
 N42  plan-1  CBO  0.020
 N42  plan-1  NBH  0.020
 N42  plan-1  CBU  0.020
 N42  plan-1  H18  0.020
 N42  plan-2  CBB  0.020
 N42  plan-2  CBK  0.020
 N42  plan-2  OAH  0.020
 N42  plan-2  NBF  0.020
 N42  plan-2  CBS  0.020
 N42  plan-2  H6   0.020
 N42  plan-3  CBA  0.020
 N42  plan-3  CBB  0.020
 N42  plan-3  CBK  0.020
 N42  plan-3  H1   0.020
 N42  plan-3  H2   0.020
 N42  plan-3  H4   0.020
 N42  plan-4  NBH  0.020
 N42  plan-4  CBU  0.020
 N42  plan-4  CAW  0.020
 N42  plan-4  CBX  0.020
 N42  plan-4  OAK  0.020
 N42  plan-4  NCA  0.020
 N42  plan-4  CAB  0.020
 N42  plan-4  CAX  0.020
 N42  plan-4  CBQ  0.020
 N42  plan-4  CBW  0.020
 N42  plan-4  H19  0.020
 N42  plan-4  H23  0.020
 N42  plan-5  CBQ  0.020
 N42  plan-5  CBW  0.020
 N42  plan-5  CBN  0.020
 N42  plan-5  CAA  0.020
 N42  plan-5  CAR  0.020
 N42  plan-5  CAM  0.020
 N42  plan-5  CAN  0.020
 N42  plan-5  CBR  0.020
 N42  plan-5  NBG  0.020
 N42  plan-5  H27  0.020
 N42  plan-5  H28  0.020
 N42  plan-5  H29  0.020
 N42  plan-6  CBL  0.020
 N42  plan-6  CBP  0.020
 N42  plan-6  CAP  0.020
 N42  plan-6  CAS  0.020
 N42  plan-6  CBT  0.020
 N42  plan-6  CCB  0.020
 N42  plan-6  CAT  0.020
 N42  plan-6  CAQ  0.020
 N42  plan-6  H31  0.020
 N42  plan-6  H32  0.020
 N42  plan-6  H42  0.020
 N42  plan-6  H43  0.020
 N42  plan-7  NBF  0.020
 N42  plan-7  CBS  0.020
 N42  plan-7  CAV  0.020
 N42  plan-7  CBV  0.020
 N42  plan-7  CBM  0.020
 N42  plan-7  OAJ  0.020
 N42  plan-7  NBZ  0.020
 N42  plan-7  CBC  0.020
 N42  plan-7  CBD  0.020
 N42  plan-7  CAU  0.020
 N42  plan-7  CAO  0.020
 N42  plan-7  CBO  0.020
 N42  plan-7  NBH  0.020
 N42  plan-7  H7   0.020
 N42  plan-7  H16  0.020
 N42  plan-7  H17  0.020
 N42  plan-8  CBR  0.020
 N42  plan-8  NBG  0.020
 N42  plan-8  CBL  0.020
 N42  plan-8  OAI  0.020
 N42  plan-8  CBP  0.020
 N42  plan-8  H30  0.020

