# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 15:53:12 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(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
 3H4  3H4  '(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate'  ligand  86  41  .  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_3H4
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
 3H4  CAF  C  CH2   0  -0.500    8.5080   0.6116   0.0673
 3H4  CAA  C  C1    0  -0.321    8.8691   1.5452  -1.0429
 3H4  CAB  C  C     0   0.194    7.9092   2.1275  -1.7674
 3H4  OAG  O  O2    0  -0.456    8.0505   2.9721  -2.7987
 3H4  CAH  C  CH3   0  -0.438    9.3714   3.2790  -3.1967
 3H4  CAC  C  C     0   0.532    6.4804   1.9579  -1.3937
 3H4  OAI  O  O     0  -0.427    5.6075   2.6774  -1.8049
 3H4  OAD  O  O2    0  -0.448    6.1882   0.9990  -0.5251
 3H4  CAE  C  CH1   0   0.046    7.1616  -0.0165  -0.2182
 3H4  CAJ  C  CH1   0  -0.363    6.5920  -0.8746   0.9125
 3H4  CAK  C  CH3   0  -0.663    6.3160  -0.0913   2.1965
 3H4  CAL  C  C1    0  -0.219    5.3400  -1.5704   0.4611
 3H4  CAM  C  C     0   0.039    5.2131  -2.8559   0.1011
 3H4  CAO  C  CH3   0  -0.729    6.3435  -3.8439   0.0268
 3H4  CAN  C  C1    0  -0.225    3.9121  -3.3910  -0.3086
 3H4  CAP  C  C1    0  -0.251    2.7132  -3.1696   0.2595
 3H4  CAQ  C  C1    0  -0.221    2.5131  -2.4483   1.5008
 3H4  CAR  C  C1    0  -0.387    1.3707  -1.9475   1.9994
 3H4  CAS  C  C     0   0.553    0.0665  -1.9232   1.3069
 3H4  OAU  O  O     0  -0.496   -0.0978  -2.2771   0.1451
 3H4  N    N  NH1   0  -0.657   -0.9457  -1.4641   2.0786
 3H4  CA   C  CH1   0  -0.190   -2.2866  -1.2610   1.5957
 3H4  CB   C  CT    0  -0.091   -3.3100  -2.2702   2.1941
 3H4  CG1  C  CH3   0  -0.660   -4.7079  -1.9760   1.6453
 3H4  CBA  C  CH3   0  -0.640   -2.8963  -3.6758   1.7521
 3H4  CG2  C  CH3   0  -0.653   -3.3404  -2.2166   3.7216
 3H4  C    C  C     0   0.570   -2.6755   0.1895   1.8587
 3H4  O    O  O     0  -0.467   -2.4178   0.7566   2.9056
 3H4  NBB  N  NH1   0  -0.666   -3.3369   0.7818   0.8365
 3H4  CBC  C  C1    0   0.001   -3.8930   2.0558   0.8858
 3H4  CBE  C  C1    0  -0.304   -4.6027   2.5956  -0.1041
 3H4  CBF  C  CH2   0  -0.543   -4.9154   1.9221  -1.4073
 3H4  CBG  C  CH1   0   0.041   -6.0919   0.9531  -1.3099
 3H4  OBH  O  O2    0  -0.481   -7.2334   1.7015  -0.8938
 3H4  CBM  C  C     0   0.714   -8.0176   1.2155   0.0769
 3H4  OBO  O  O     0  -0.507   -7.7504   0.2525   0.7645
 3H4  NBN  N  NH2   0  -0.830   -9.1205   1.9748   0.2138
 3H4  CBI  C  CH2   0  -0.506   -6.4056   0.2899  -2.6490
 3H4  CBJ  C  C1    0  -0.214   -7.5319  -0.6913  -2.5435
 3H4  CBK  C  C1    0  -0.214   -8.8046  -0.4780  -2.8725
 3H4  CBL  C  CH3   0  -0.715   -9.3999   0.7743  -3.4279
 3H4  H1   H  HCH2  0   0.270    9.2512  -0.1842   0.1385
 3H4  H2   H  HCH2  0   0.268    8.5251   1.1377   1.0273
 3H4  H3   H  H     0   0.295    9.9179   1.7386  -1.2279
 3H4  H4   H  HCH3  0   0.230    9.9293   3.7751  -2.3978
 3H4  H5   H  HCH3  0   0.230    9.9194   2.3830  -3.5014
 3H4  H6   H  HCH3  0   0.262    9.2940   3.9523  -4.0461
 3H4  H7   H  HCH1  0   0.265    7.2652  -0.6500  -1.1068
 3H4  H8   H  HCH1  0   0.263    7.3684  -1.6145   1.1238
 3H4  H9   H  HCH3  0   0.244    5.9562  -0.7670   2.9724
 3H4  H10  H  HCH3  0   0.239    7.2131   0.3945   2.5797
 3H4  H11  H  HCH3  0   0.232    5.5534   0.6729   2.0451
 3H4  H12  H  H     0   0.254    4.4553  -0.9419   0.4112
 3H4  H13  H  HCH3  0   0.249    6.2297  -4.6177   0.7887
 3H4  H14  H  HCH3  0   0.247    6.3389  -4.3525  -0.9394
 3H4  H15  H  HCH3  0   0.244    7.3240  -3.3911   0.1531
 3H4  H16  H  H     0   0.255    3.9329  -4.0573  -1.1669
 3H4  H17  H  H     0   0.261    1.8450  -3.6032  -0.2154
 3H4  H18  H  H     0   0.269    3.3964  -2.3336   2.1215
 3H4  H19  H  H     0   0.263    1.4057  -1.5029   2.9875
 3H4  H20  H  HNH1  0   0.402   -0.7342  -1.1435   3.0104
 3H4  H21  H  HCH1  0   0.279   -2.2640  -1.4325   0.5165
 3H4  H22  H  HCH3  0   0.239   -5.1039  -1.0130   1.9712
 3H4  H23  H  HCH3  0   0.223   -4.7250  -1.9896   0.5523
 3H4  H24  H  HCH3  0   0.240   -5.4064  -2.7413   1.9874
 3H4  H25  H  HCH3  0   0.233   -3.6145  -4.4078   2.1257
 3H4  H26  H  HCH3  0   0.227   -2.8661  -3.7615   0.6644
 3H4  H27  H  HCH3  0   0.232   -1.9155  -3.9497   2.1411
 3H4  H28  H  HCH3  0   0.235   -3.6603  -1.2460   4.1002
 3H4  H29  H  HCH3  0   0.233   -4.0424  -2.9636   4.0969
 3H4  H30  H  HCH3  0   0.226   -2.3654  -2.4467   4.1561
 3H4  H31  H  H     0   0.282   -3.7162   2.5902   1.8080
 3H4  H32  H  H     0   0.253   -4.9950   3.5893   0.0641
 3H4  H34  H  HCH2  0   0.263   -5.1302   2.6738  -2.1703
 3H4  H35  H  HCH2  0   0.255   -4.0518   1.3630  -1.7816
 3H4  H36  H  HCH1  0   0.246   -5.8771   0.1841  -0.5638
 3H4  H37  H  HNH2  0   0.402   -9.3648   2.6694  -0.4710
 3H4  H38  H  HNH2  0   0.404   -9.8444   1.6686   0.8399
 3H4  H39  H  HCH2  0   0.244   -6.6085   1.0643  -3.3930
 3H4  H40  H  HCH2  0   0.249   -5.5025  -0.2292  -2.9816
 3H4  H41  H  H     0   0.233   -7.2706  -1.6604  -2.1296
 3H4  H42  H  H     0   0.232   -9.5039  -1.2952  -2.7223
 3H4  H43  H  HCH3  0   0.238   -9.8461   0.5933  -4.4082
 3H4  H44  H  HCH3  0   0.236  -10.2069   1.1289  -2.7831
 3H4  H45  H  HCH3  0   0.234   -8.6791   1.5834  -3.5268
 3H4  H46  H  HNH1  0   0.414   -3.4555   0.2426  -0.0067

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
 3H4  CAH  OAG  single  1.413  0.020  1.413
 3H4  OAG  CAB  single  1.340  0.020  1.340
 3H4  CAA  CAB  double  1.336  0.020  1.336
 3H4  CAA  CAF  single  1.495  0.020  1.495
 3H4  CAB  CAC  single  1.487  0.020  1.487
 3H4  CAF  CAE  single  1.513  0.020  1.513
 3H4  CAC  OAI  double  1.204  0.020  1.204
 3H4  CAC  OAD  single  1.326  0.020  1.326
 3H4  CBA  CB   single  1.530  0.020  1.530
 3H4  CAE  OAD  single  1.440  0.020  1.440
 3H4  CAE  CAJ  single  1.529  0.020  1.529
 3H4  CG1  CB   single  1.530  0.020  1.530
 3H4  CB   CG2  single  1.529  0.020  1.529
 3H4  CB   CA   single  1.557  0.020  1.557
 3H4  CAN  CAP  double  1.345  0.020  1.345
 3H4  CAN  CAM  single  1.465  0.020  1.465
 3H4  CAP  CAQ  single  1.449  0.020  1.449
 3H4  CAL  CAJ  single  1.502  0.020  1.502
 3H4  CAL  CAM  double  1.341  0.020  1.341
 3H4  OAU  CAS  double  1.226  0.020  1.226
 3H4  CAJ  CAK  single  1.529  0.020  1.529
 3H4  CAM  CAO  single  1.503  0.020  1.503
 3H4  CAS  N    single  1.353  0.020  1.353
 3H4  CAS  CAR  single  1.477  0.020  1.477
 3H4  CAQ  CAR  double  1.343  0.020  1.343
 3H4  N    CA   single  1.440  0.020  1.440
 3H4  CA   C    single  1.525  0.020  1.525
 3H4  C    O    double  1.218  0.020  1.218
 3H4  C    NBB  single  1.354  0.020  1.354
 3H4  NBB  CBC  single  1.391  0.020  1.391
 3H4  CBC  CBE  double  1.332  0.020  1.332
 3H4  CBF  CBE  single  1.500  0.020  1.500
 3H4  CBF  CBG  single  1.527  0.020  1.527
 3H4  CBI  CBG  single  1.527  0.020  1.527
 3H4  CBI  CBJ  single  1.497  0.020  1.497
 3H4  CBL  CBK  single  1.494  0.020  1.494
 3H4  CBG  OBH  single  1.427  0.020  1.427
 3H4  OBH  CBM  single  1.339  0.020  1.339
 3H4  CBJ  CBK  double  1.332  0.020  1.332
 3H4  CBM  NBN  single  1.346  0.020  1.346
 3H4  CBM  OBO  double  1.213  0.020  1.213
 3H4  CAF  H1   single  0.970  0.020  1.090
 3H4  CAF  H2   single  0.970  0.020  1.090
 3H4  CAA  H3   single  0.930  0.020  1.080
 3H4  CAH  H4   single  0.970  0.020  1.090
 3H4  CAH  H5   single  0.970  0.020  1.090
 3H4  CAH  H6   single  0.970  0.020  1.090
 3H4  CAE  H7   single  0.970  0.020  1.090
 3H4  CAJ  H8   single  0.970  0.020  1.090
 3H4  CAK  H9   single  0.970  0.020  1.090
 3H4  CAK  H10  single  0.970  0.020  1.090
 3H4  CAK  H11  single  0.970  0.020  1.090
 3H4  CAL  H12  single  0.930  0.020  1.080
 3H4  CAO  H13  single  0.970  0.020  1.090
 3H4  CAO  H14  single  0.970  0.020  1.090
 3H4  CAO  H15  single  0.970  0.020  1.090
 3H4  CAN  H16  single  0.930  0.020  1.080
 3H4  CAP  H17  single  0.930  0.020  1.080
 3H4  CAQ  H18  single  0.930  0.020  1.080
 3H4  CAR  H19  single  0.930  0.020  1.080
 3H4  N    H20  single  0.860  0.020  1.020
 3H4  CA   H21  single  0.970  0.020  1.090
 3H4  CG1  H22  single  0.970  0.020  1.090
 3H4  CG1  H23  single  0.970  0.020  1.090
 3H4  CG1  H24  single  0.970  0.020  1.090
 3H4  CBA  H25  single  0.970  0.020  1.090
 3H4  CBA  H26  single  0.970  0.020  1.090
 3H4  CBA  H27  single  0.970  0.020  1.090
 3H4  CG2  H28  single  0.970  0.020  1.090
 3H4  CG2  H29  single  0.970  0.020  1.090
 3H4  CG2  H30  single  0.970  0.020  1.090
 3H4  CBC  H31  single  0.930  0.020  1.080
 3H4  CBE  H32  single  0.930  0.020  1.080
 3H4  CBF  H34  single  0.970  0.020  1.090
 3H4  CBF  H35  single  0.970  0.020  1.090
 3H4  CBG  H36  single  0.970  0.020  1.090
 3H4  NBN  H37  single  0.860  0.020  1.020
 3H4  NBN  H38  single  0.860  0.020  1.020
 3H4  CBI  H39  single  0.970  0.020  1.090
 3H4  CBI  H40  single  0.970  0.020  1.090
 3H4  CBJ  H41  single  0.930  0.020  1.080
 3H4  CBK  H42  single  0.930  0.020  1.080
 3H4  CBL  H43  single  0.970  0.020  1.090
 3H4  CBL  H44  single  0.970  0.020  1.090
 3H4  CBL  H45  single  0.970  0.020  1.090
 3H4  NBB  H46  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
 3H4  H2   CAF  H1   106.41  3.000
 3H4  H2   CAF  CAE  112.26  3.000
 3H4  H1   CAF  CAE  108.40  3.000
 3H4  H2   CAF  CAA  110.33  3.000
 3H4  H1   CAF  CAA  109.84  3.000
 3H4  CAE  CAF  CAA  109.52  3.000
 3H4  H3   CAA  CAB  121.70  3.000
 3H4  H3   CAA  CAF  118.20  3.000
 3H4  CAB  CAA  CAF  120.09  3.000
 3H4  CAC  CAB  OAG  111.51  3.000
 3H4  CAC  CAB  CAA  120.29  3.000
 3H4  OAG  CAB  CAA  128.03  3.000
 3H4  CAH  OAG  CAB  116.87  3.000
 3H4  H6   CAH  H5   109.00  3.000
 3H4  H6   CAH  H4   109.05  3.000
 3H4  H5   CAH  H4   108.64  3.000
 3H4  H6   CAH  OAG  106.74  3.000
 3H4  H5   CAH  OAG  111.65  3.000
 3H4  H4   CAH  OAG  111.70  3.000
 3H4  OAD  CAC  OAI  119.74  3.000
 3H4  OAD  CAC  CAB  117.31  3.000
 3H4  OAI  CAC  CAB  122.89  3.000
 3H4  CAE  OAD  CAC  120.04  3.000
 3H4  H7   CAE  CAJ  108.08  3.000
 3H4  H7   CAE  OAD  107.38  3.000
 3H4  CAJ  CAE  OAD  107.55  3.000
 3H4  H7   CAE  CAF  107.98  3.000
 3H4  CAJ  CAE  CAF  115.14  3.000
 3H4  OAD  CAE  CAF  110.43  3.000
 3H4  H8   CAJ  CAL  109.67  3.000
 3H4  H8   CAJ  CAK  108.22  3.000
 3H4  CAL  CAJ  CAK  109.83  3.000
 3H4  H8   CAJ  CAE  104.96  3.000
 3H4  CAK  CAJ  CAE  113.61  3.000
 3H4  CAL  CAJ  CAE  110.37  3.000
 3H4  H11  CAK  H10  108.19  3.000
 3H4  H11  CAK  H9   107.61  3.000
 3H4  H10  CAK  H9   107.33  3.000
 3H4  H11  CAK  CAJ  111.64  3.000
 3H4  H10  CAK  CAJ  112.02  3.000
 3H4  H9   CAK  CAJ  109.86  3.000
 3H4  H12  CAL  CAM  117.72  3.000
 3H4  H12  CAL  CAJ  115.13  3.000
 3H4  CAM  CAL  CAJ  127.14  3.000
 3H4  CAN  CAM  CAO  114.45  3.000
 3H4  CAO  CAM  CAL  124.90  3.000
 3H4  CAN  CAM  CAL  120.61  3.000
 3H4  H15  CAO  H14  107.49  3.000
 3H4  H15  CAO  H13  107.95  3.000
 3H4  H14  CAO  H13  106.67  3.000
 3H4  H15  CAO  CAM  113.50  3.000
 3H4  H14  CAO  CAM  110.29  3.000
 3H4  H13  CAO  CAM  110.67  3.000
 3H4  H16  CAN  CAP  116.85  3.000
 3H4  H16  CAN  CAM  115.32  3.000
 3H4  CAP  CAN  CAM  127.82  3.000
 3H4  H17  CAP  CAQ  117.72  3.000
 3H4  H17  CAP  CAN  117.68  3.000
 3H4  CAQ  CAP  CAN  124.52  3.000
 3H4  H18  CAQ  CAR  116.12  3.000
 3H4  H18  CAQ  CAP  115.46  3.000
 3H4  CAR  CAQ  CAP  128.37  3.000
 3H4  H19  CAR  CAS  116.69  3.000
 3H4  H19  CAR  CAQ  117.63  3.000
 3H4  CAS  CAR  CAQ  125.67  3.000
 3H4  N    CAS  OAU  122.57  3.000
 3H4  N    CAS  CAR  113.50  3.000
 3H4  OAU  CAS  CAR  123.93  3.000
 3H4  H20  N    CA   117.44  3.000
 3H4  H20  N    CAS  118.57  3.000
 3H4  CA   N    CAS  123.60  3.000
 3H4  H21  CA   C    108.96  3.000
 3H4  H21  CA   CB   106.94  3.000
 3H4  C    CA   CB   112.50  3.000
 3H4  H21  CA   N    106.85  3.000
 3H4  C    CA   N    108.30  3.000
 3H4  CB   CA   N    113.07  3.000
 3H4  CG2  CB   CBA  109.03  3.000
 3H4  CG2  CB   CG1  109.48  3.000
 3H4  CBA  CB   CG1  108.66  3.000
 3H4  CG2  CB   CA   111.99  3.000
 3H4  CG1  CB   CA   109.76  3.000
 3H4  CBA  CB   CA   107.86  3.000
 3H4  H24  CG1  H23  107.14  3.000
 3H4  H24  CG1  H22  107.04  3.000
 3H4  H23  CG1  H22  107.69  3.000
 3H4  H24  CG1  CB   109.72  3.000
 3H4  H23  CG1  CB   111.74  3.000
 3H4  H22  CG1  CB   113.21  3.000
 3H4  H27  CBA  H26  108.12  3.000
 3H4  H27  CBA  H25  107.54  3.000
 3H4  H26  CBA  H25  107.86  3.000
 3H4  H27  CBA  CB   111.77  3.000
 3H4  H26  CBA  CB   111.55  3.000
 3H4  H25  CBA  CB   109.83  3.000
 3H4  H30  CG2  H29  107.05  3.000
 3H4  H30  CG2  H28  108.15  3.000
 3H4  H29  CG2  H28  107.53  3.000
 3H4  H30  CG2  CB   111.87  3.000
 3H4  H29  CG2  CB   109.41  3.000
 3H4  H28  CG2  CB   112.59  3.000
 3H4  NBB  C    O    123.26  3.000
 3H4  NBB  C    CA   114.24  3.000
 3H4  O    C    CA   122.50  3.000
 3H4  H46  NBB  CBC  118.21  3.000
 3H4  H46  NBB  C    117.07  3.000
 3H4  CBC  NBB  C    124.69  3.000
 3H4  H31  CBC  CBE  121.40  3.000
 3H4  H31  CBC  NBB  114.70  3.000
 3H4  CBE  CBC  NBB  123.89  3.000
 3H4  H32  CBE  CBF  118.17  3.000
 3H4  H32  CBE  CBC  116.74  3.000
 3H4  CBF  CBE  CBC  125.08  3.000
 3H4  H35  CBF  H34  105.53  3.000
 3H4  H35  CBF  CBG  107.79  3.000
 3H4  H34  CBF  CBG  109.25  3.000
 3H4  H35  CBF  CBE  111.21  3.000
 3H4  H34  CBF  CBE  109.81  3.000
 3H4  CBG  CBF  CBE  112.96  3.000
 3H4  H36  CBG  CBI  109.48  3.000
 3H4  H36  CBG  OBH  109.10  3.000
 3H4  CBI  CBG  OBH  108.61  3.000
 3H4  H36  CBG  CBF  109.79  3.000
 3H4  OBH  CBG  CBF  107.58  3.000
 3H4  CBI  CBG  CBF  112.21  3.000
 3H4  CBM  OBH  CBG  119.30  3.000
 3H4  NBN  CBM  OBO  124.79  3.000
 3H4  OBO  CBM  OBH  124.75  3.000
 3H4  NBN  CBM  OBH  110.42  3.000
 3H4  H38  NBN  H37  117.37  3.000
 3H4  H38  NBN  CBM  118.81  3.000
 3H4  H37  NBN  CBM  121.30  3.000
 3H4  H40  CBI  H39  106.42  3.000
 3H4  H40  CBI  CBJ  109.37  3.000
 3H4  H39  CBI  CBJ  111.88  3.000
 3H4  H40  CBI  CBG  107.65  3.000
 3H4  H39  CBI  CBG  109.11  3.000
 3H4  CBJ  CBI  CBG  112.17  3.000
 3H4  H41  CBJ  CBK  117.85  3.000
 3H4  H41  CBJ  CBI  115.51  3.000
 3H4  CBK  CBJ  CBI  126.61  3.000
 3H4  H42  CBK  CBL  115.20  3.000
 3H4  H42  CBK  CBJ  117.43  3.000
 3H4  CBL  CBK  CBJ  127.37  3.000
 3H4  H45  CBL  H44  107.56  3.000
 3H4  H45  CBL  H43  108.20  3.000
 3H4  H44  CBL  H43  106.37  3.000
 3H4  H45  CBL  CBK  113.15  3.000
 3H4  H44  CBL  CBK  110.32  3.000
 3H4  H43  CBL  CBK  110.95  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
 3H4  CONST_01  CA   N    CAS  CAR   180.00   0.0  0
 3H4  CONST_02  CA   N    CAS  OAU     0.00   0.0  0
 3H4  CONST_03  CBC  NBB  C    CA    180.00   0.0  0
 3H4  CONST_04  CBC  NBB  C    O       0.00   0.0  0
 3H4  CONST_05  H20  N    CAS  CAR     0.00   0.0  0
 3H4  CONST_06  H46  NBB  C    CA      0.00   0.0  0
 3H4  Var_01    CAC  CAB  CAA  CAF     5.97  30.0  1
 3H4  Var_02    OAD  CAC  CAB  CAA   -14.32  30.0  1
 3H4  Var_03    CAE  CAF  CAA  CAB    26.76  30.0  1
 3H4  Var_04    H4   CAH  OAG  CAB   -61.97  30.0  3
 3H4  Var_05    CAN  CAM  CAL  CAJ   179.53   0.0  2
 3H4  Var_06    CAQ  CAP  CAN  CAM    -6.92   0.0  2
 3H4  Var_07    CAS  CAR  CAQ  CAP    -6.01   0.0  2
 3H4  Var_08    CBF  CBE  CBC  NBB     0.30   0.0  2
 3H4  Var_09    CBL  CBK  CBJ  CBI     0.48   0.0  2
 3H4  Var_10    CAP  CAN  CAM  CAL   -42.76  30.0  3
 3H4  Var_11    CAR  CAQ  CAP  CAN   165.16  30.0  2
 3H4  Var_12    OAU  CAS  CAR  CAQ    -5.51  30.0  2
 3H4  Var_13    CBE  CBC  NBB  C    -176.24  30.0  2
 3H4  Var_14    CBG  CBF  CBE  CBC    80.97  30.0  1
 3H4  Var_15    CBK  CBJ  CBI  CBG    99.17  30.0  3
 3H4  Var_16    NBN  CBM  OBH  CBG  -172.50  30.0  3
 3H4  Var_17    H13  CAO  CAM  CAL   113.02  30.0  3
 3H4  Var_18    H25  CBA  CB   CA   -178.01  30.0  3
 3H4  Var_19    H22  CG1  CB   CA    -65.99  30.0  3
 3H4  Var_20    H28  CG2  CB   CA     62.55  30.0  3
 3H4  Var_21    H37  NBN  CBM  OBH    12.01  30.0  2
 3H4  Var_22    H43  CBL  CBK  CBJ   119.77  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
 3H4  chir_01  CAE  CAF  OAD  CAJ  positiv
 3H4  chir_02  CAJ  CAE  CAL  CAK  positiv
 3H4  chir_03  CA   CB   N    C    positiv
 3H4  chir_04  CBG  CBF  CBI  OBH  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
 3H4  plan-1  CAR  0.020
 3H4  plan-1  CAS  0.020
 3H4  plan-1  OAU  0.020
 3H4  plan-1  N    0.020
 3H4  plan-1  CA   0.020
 3H4  plan-1  H20  0.020
 3H4  plan-2  NBB  0.020
 3H4  plan-2  CBC  0.020
 3H4  plan-2  CBE  0.020
 3H4  plan-2  CBF  0.020
 3H4  plan-2  H31  0.020
 3H4  plan-2  H32  0.020
 3H4  plan-3  CBI  0.020
 3H4  plan-3  CBJ  0.020
 3H4  plan-3  CBK  0.020
 3H4  plan-3  CBL  0.020
 3H4  plan-3  H41  0.020
 3H4  plan-3  H42  0.020
 3H4  plan-4  OBH  0.020
 3H4  plan-4  CBM  0.020
 3H4  plan-4  OBO  0.020
 3H4  plan-4  NBN  0.020
 3H4  plan-5  CA   0.020
 3H4  plan-5  C    0.020
 3H4  plan-5  O    0.020
 3H4  plan-5  NBB  0.020
 3H4  plan-5  CBC  0.020
 3H4  plan-5  H46  0.020
 3H4  plan-6  CAB  0.020
 3H4  plan-6  CAC  0.020
 3H4  plan-6  OAI  0.020
 3H4  plan-6  OAD  0.020
 3H4  plan-7  CAM  0.020
 3H4  plan-7  CAN  0.020
 3H4  plan-7  CAP  0.020
 3H4  plan-7  CAQ  0.020
 3H4  plan-7  H16  0.020
 3H4  plan-7  H17  0.020
 3H4  plan-8  CAJ  0.020
 3H4  plan-8  CAL  0.020
 3H4  plan-8  CAM  0.020
 3H4  plan-8  CAO  0.020
 3H4  plan-8  CAN  0.020
 3H4  plan-8  H12  0.020
 3H4  plan-9  CAP  0.020
 3H4  plan-9  CAQ  0.020
 3H4  plan-9  CAR  0.020
 3H4  plan-9  CAS  0.020
 3H4  plan-9  H18  0.020
 3H4  plan-9  H19  0.020

