# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:32:32 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=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
 MRJ  MRJ  N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide  ligand  81  35  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MRJ
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
 MRJ  O23  O  OH1   0  -0.734   -9.2526   5.0251  62.6997
 MRJ  P24  P  P     0   1.445   -9.0837   6.4986  62.1134
 MRJ  O25  O  OH1   0  -0.732   -8.5830   7.3122  63.3910
 MRJ  O27  O  O2    0  -0.592   -7.7405   6.3638  61.2699
 MRJ  C28  C  CH2   0  -0.134   -7.7618   5.8214  59.9430
 MRJ  C29  C  CT    0  -0.175   -6.4149   5.1682  59.6321
 MRJ  C30  C  CH3   0  -0.666   -6.5081   4.6315  58.2007
 MRJ  C31  C  CH3   0  -0.641   -5.3145   6.2293  59.7025
 MRJ  C32  C  CH1   0  -0.027   -6.1676   4.0257  60.6470
 MRJ  O33  O  OH1   0  -0.662   -7.2765   3.1607  60.6151
 MRJ  C34  C  C     0   0.503   -4.8602   3.2804  60.3661
 MRJ  O35  O  O     0  -0.496   -3.7763   3.7648  60.6654
 MRJ  N36  N  NH1   0  -0.619   -4.9951   2.0782  59.7912
 MRJ  C37  C  CH2   0  -0.281   -3.8734   1.2561  59.4121
 MRJ  C38  C  CH2   0  -0.576   -3.3482   1.5986  58.0151
 MRJ  C39  C  C     0   0.548   -2.1496   0.7427  57.6726
 MRJ  O40  O  O     0  -0.503   -1.1110   0.8080  58.3171
 MRJ  N41  N  NH1   0  -0.634   -2.3082  -0.0926  56.6333
 MRJ  C42  C  CH2   0  -0.312   -1.2895  -1.0331  56.2174
 MRJ  C43  C  CH2   0  -0.300   -1.5665  -1.5536  54.8218
 MRJ  C10  C  CH2   0  -0.430   -5.5338   4.5766  44.7011
 MRJ  C11  C  CH2   0  -0.423   -5.4187   5.7914  43.7830
 MRJ  C12  C  CH2   0  -0.433   -5.5222   7.1448  44.4847
 MRJ  C13  C  CH3   0  -0.667   -6.8306   7.3508  45.2374
 MRJ  C2   C  C     0   0.567   -1.7962  -0.6678  52.5518
 MRJ  C3   C  CH2   0  -0.577   -1.6837   0.5647  51.6815
 MRJ  C4   C  CH2   0  -0.415   -2.7443   0.6219  50.5892
 MRJ  C5   C  CH2   0  -0.415   -2.6023   1.8615  49.7155
 MRJ  C6   C  CH2   0  -0.412   -3.6535   1.9369  48.6161
 MRJ  C7   C  CH2   0  -0.411   -3.5281   3.1831  47.7486
 MRJ  C8   C  CH2   0  -0.409   -4.5813   3.2587  46.6509
 MRJ  C9   C  CH2   0  -0.416   -4.4694   4.5109  45.7896
 MRJ  N1   N  NH1   0  -0.639   -1.5512  -0.4755  53.8576
 MRJ  O14  O  O     0  -0.507   -2.0743  -1.7708  52.0984
 MRJ  H1   H  HOH1  0   0.499  -10.1414   4.8290  63.0247
 MRJ  H2   H  HOH1  0   0.501   -8.6324   8.2723  63.2910
 MRJ  H3   H  HCH2  0   0.246   -7.9323   6.6369  59.2358
 MRJ  H4   H  HCH2  0   0.249   -8.5729   5.1002  59.8273
 MRJ  H5   H  HCH3  0   0.242   -7.2536   3.8420  58.0980
 MRJ  H6   H  HCH3  0   0.239   -6.7817   5.4345  57.5131
 MRJ  H7   H  HCH3  0   0.241   -5.5502   4.2356  57.8614
 MRJ  H8   H  HCH3  0   0.234   -5.1452   6.5876  60.7179
 MRJ  H9   H  HCH3  0   0.239   -4.3670   5.8543  59.3226
 MRJ  H10  H  HCH3  0   0.226   -5.5974   7.0866  59.0887
 MRJ  H11  H  HCH1  0   0.258   -6.0481   4.4750  61.6402
 MRJ  H12  H  HOH1  0   0.463   -7.3525   2.7207  61.4670
 MRJ  H13  H  HNH1  0   0.401   -5.9244   1.7612  59.5656
 MRJ  H14  H  HCH2  0   0.262   -4.1962   0.2154  59.4438
 MRJ  H15  H  HCH2  0   0.251   -3.0794   1.3737  60.1479
 MRJ  H16  H  HCH2  0   0.271   -3.0326   2.6441  57.9963
 MRJ  H17  H  HCH2  0   0.256   -4.1493   1.4856  57.2825
 MRJ  H18  H  HNH1  0   0.405   -3.2204  -0.1660  56.2111
 MRJ  H19  H  HCH2  0   0.262   -1.2387  -1.8852  56.9004
 MRJ  H20  H  HCH2  0   0.255   -0.3156  -0.5417  56.2440
 MRJ  H21  H  HCH2  0   0.247   -2.5318  -2.0675  54.7967
 MRJ  H22  H  HCH2  0   0.258   -0.8060  -2.3001  54.5814
 MRJ  H23  H  HCH2  0   0.210   -6.5247   4.5539  45.1663
 MRJ  H24  H  HCH2  0   0.218   -5.4738   3.6705  44.0896
 MRJ  H25  H  HCH2  0   0.214   -4.4658   5.7445  43.2455
 MRJ  H26  H  HCH2  0   0.214   -6.1996   5.7289  43.0179
 MRJ  H27  H  HCH2  0   0.214   -4.6841   7.2704  45.1760
 MRJ  H28  H  HCH2  0   0.221   -5.4106   7.9333  43.7355
 MRJ  H29  H  HCH3  0   0.227   -6.8860   8.3537  45.6628
 MRJ  H30  H  HCH3  0   0.215   -7.6909   7.2243  44.5767
 MRJ  H31  H  HCH3  0   0.219   -6.9417   6.6434  46.0606
 MRJ  H32  H  HCH2  0   0.265   -0.6885   0.5523  51.2234
 MRJ  H33  H  HCH2  0   0.247   -1.7249   1.4704  52.2922
 MRJ  H34  H  HCH2  0   0.222   -3.7398   0.6110  51.0442
 MRJ  H35  H  HCH2  0   0.223   -2.6797  -0.2738  49.9669
 MRJ  H36  H  HCH2  0   0.211   -1.6032   1.8780  49.2656
 MRJ  H37  H  HCH2  0   0.211   -2.6669   2.7583  50.3413
 MRJ  H38  H  HCH2  0   0.208   -4.6519   1.9085  49.0669
 MRJ  H39  H  HCH2  0   0.208   -3.5821   1.0450  47.9840
 MRJ  H40  H  HCH2  0   0.206   -2.5300   3.2136  47.2972
 MRJ  H41  H  HCH2  0   0.206   -3.6002   4.0740  48.3822
 MRJ  H42  H  HCH2  0   0.206   -5.5788   3.2202  47.1035
 MRJ  H43  H  HCH2  0   0.206   -4.5056   2.3711  46.0131
 MRJ  H44  H  HCH2  0   0.205   -3.4751   4.5504  45.3297
 MRJ  H45  H  HCH2  0   0.211   -4.5389   5.3937  46.4336
 MRJ  H46  H  HNH1  0   0.401   -1.3233   0.4518  54.1780
 MRJ  O1   O  O     0  -0.715  -10.2483   7.0542  61.3941

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
 MRJ  C11  C10  single  1.527  0.020  1.527
 MRJ  C11  C12  single  1.528  0.020  1.528
 MRJ  C10  C9   single  1.524  0.020  1.524
 MRJ  C13  C12  single  1.523  0.020  1.523
 MRJ  C9   C8   single  1.524  0.020  1.524
 MRJ  C8   C7   single  1.523  0.020  1.523
 MRJ  C7   C6   single  1.524  0.020  1.524
 MRJ  C6   C5   single  1.523  0.020  1.523
 MRJ  C5   C4   single  1.523  0.020  1.523
 MRJ  C4   C3   single  1.524  0.020  1.524
 MRJ  C3   C2   single  1.513  0.020  1.513
 MRJ  O14  C2   double  1.225  0.020  1.225
 MRJ  C2   N1   single  1.342  0.020  1.342
 MRJ  N1   C43  single  1.447  0.020  1.447
 MRJ  C43  C42  single  1.515  0.020  1.515
 MRJ  C42  N41  single  1.447  0.020  1.447
 MRJ  N41  C39  single  1.343  0.020  1.343
 MRJ  C39  C38  single  1.512  0.020  1.512
 MRJ  C39  O40  double  1.224  0.020  1.224
 MRJ  C38  C37  single  1.531  0.020  1.531
 MRJ  C30  C29  single  1.532  0.020  1.532
 MRJ  C37  N36  single  1.441  0.020  1.441
 MRJ  N36  C34  single  1.339  0.020  1.339
 MRJ  C29  C31  single  1.530  0.020  1.530
 MRJ  C29  C28  single  1.529  0.020  1.529
 MRJ  C29  C32  single  1.548  0.020  1.548
 MRJ  C28  O27  single  1.434  0.020  1.434
 MRJ  C34  C32  single  1.531  0.020  1.531
 MRJ  C34  O35  double  1.224  0.020  1.224
 MRJ  O33  C32  single  1.407  0.020  1.407
 MRJ  O27  P24  single  1.592  0.020  1.592
 MRJ  O23  P24  single  1.595  0.020  1.595
 MRJ  P24  O25  single  1.595  0.020  1.595
 MRJ  O23  H1   single  0.850  0.020  0.980
 MRJ  O25  H2   single  0.850  0.020  0.980
 MRJ  C28  H3   single  0.970  0.020  1.090
 MRJ  C28  H4   single  0.970  0.020  1.090
 MRJ  C30  H5   single  0.970  0.020  1.090
 MRJ  C30  H6   single  0.970  0.020  1.090
 MRJ  C30  H7   single  0.970  0.020  1.090
 MRJ  C31  H8   single  0.970  0.020  1.090
 MRJ  C31  H9   single  0.970  0.020  1.090
 MRJ  C31  H10  single  0.970  0.020  1.090
 MRJ  C32  H11  single  0.970  0.020  1.090
 MRJ  O33  H12  single  0.850  0.020  0.980
 MRJ  N36  H13  single  0.860  0.020  1.020
 MRJ  C37  H14  single  0.970  0.020  1.090
 MRJ  C37  H15  single  0.970  0.020  1.090
 MRJ  C38  H16  single  0.970  0.020  1.090
 MRJ  C38  H17  single  0.970  0.020  1.090
 MRJ  N41  H18  single  0.860  0.020  1.020
 MRJ  C42  H19  single  0.970  0.020  1.090
 MRJ  C42  H20  single  0.970  0.020  1.090
 MRJ  C43  H21  single  0.970  0.020  1.090
 MRJ  C43  H22  single  0.970  0.020  1.090
 MRJ  C10  H23  single  0.970  0.020  1.090
 MRJ  C10  H24  single  0.970  0.020  1.090
 MRJ  C11  H25  single  0.970  0.020  1.090
 MRJ  C11  H26  single  0.970  0.020  1.090
 MRJ  C12  H27  single  0.970  0.020  1.090
 MRJ  C12  H28  single  0.970  0.020  1.090
 MRJ  C13  H29  single  0.970  0.020  1.090
 MRJ  C13  H30  single  0.970  0.020  1.090
 MRJ  C13  H31  single  0.970  0.020  1.090
 MRJ  C3   H32  single  0.970  0.020  1.090
 MRJ  C3   H33  single  0.970  0.020  1.090
 MRJ  C4   H34  single  0.970  0.020  1.090
 MRJ  C4   H35  single  0.970  0.020  1.090
 MRJ  C5   H36  single  0.970  0.020  1.090
 MRJ  C5   H37  single  0.970  0.020  1.090
 MRJ  C6   H38  single  0.970  0.020  1.090
 MRJ  C6   H39  single  0.970  0.020  1.090
 MRJ  C7   H40  single  0.970  0.020  1.090
 MRJ  C7   H41  single  0.970  0.020  1.090
 MRJ  C8   H42  single  0.970  0.020  1.090
 MRJ  C8   H43  single  0.970  0.020  1.090
 MRJ  C9   H44  single  0.970  0.020  1.090
 MRJ  C9   H45  single  0.970  0.020  1.090
 MRJ  N1   H46  single  0.860  0.020  1.020
 MRJ  P24  O1   double  1.477  0.020  1.477

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
 MRJ  H1   O23  P24  114.11  3.000
 MRJ  O1   P24  O27  116.04  3.000
 MRJ  O1   P24  O25  116.46  3.000
 MRJ  O27  P24  O25  101.69  3.000
 MRJ  O1   P24  O23  116.30  3.000
 MRJ  O25  P24  O23  102.12  3.000
 MRJ  O27  P24  O23  101.89  3.000
 MRJ  H2   O25  P24  114.06  3.000
 MRJ  C28  O27  P24  120.66  3.000
 MRJ  H4   C28  H3   107.97  3.000
 MRJ  H4   C28  C29  110.54  3.000
 MRJ  H3   C28  C29  108.94  3.000
 MRJ  H4   C28  O27  111.05  3.000
 MRJ  H3   C28  O27  108.60  3.000
 MRJ  C29  C28  O27  109.68  3.000
 MRJ  C32  C29  C31  111.52  3.000
 MRJ  C32  C29  C30  111.33  3.000
 MRJ  C31  C29  C30  109.25  3.000
 MRJ  C32  C29  C28  108.83  3.000
 MRJ  C31  C29  C28  109.14  3.000
 MRJ  C30  C29  C28  106.63  3.000
 MRJ  H7   C30  H6   106.92  3.000
 MRJ  H7   C30  H5   107.96  3.000
 MRJ  H6   C30  H5   107.57  3.000
 MRJ  H7   C30  C29  111.38  3.000
 MRJ  H6   C30  C29  110.25  3.000
 MRJ  H5   C30  C29  112.54  3.000
 MRJ  H10  C31  H9   107.47  3.000
 MRJ  H10  C31  H8   107.81  3.000
 MRJ  H9   C31  H8   107.66  3.000
 MRJ  H10  C31  C29  109.41  3.000
 MRJ  H9   C31  C29  111.80  3.000
 MRJ  H8   C31  C29  112.49  3.000
 MRJ  H11  C32  C34  105.82  3.000
 MRJ  H11  C32  O33  111.00  3.000
 MRJ  C34  C32  O33  111.70  3.000
 MRJ  H11  C32  C29  107.99  3.000
 MRJ  O33  C32  C29  108.24  3.000
 MRJ  C34  C32  C29  112.05  3.000
 MRJ  H12  O33  C32  108.88  3.000
 MRJ  N36  C34  O35  123.31  3.000
 MRJ  O35  C34  C32  121.24  3.000
 MRJ  N36  C34  C32  115.45  3.000
 MRJ  H13  N36  C37  118.65  3.000
 MRJ  H13  N36  C34  118.12  3.000
 MRJ  C37  N36  C34  123.12  3.000
 MRJ  H15  C37  H14  107.42  3.000
 MRJ  H15  C37  C38  110.01  3.000
 MRJ  H14  C37  C38  109.97  3.000
 MRJ  H15  C37  N36  109.15  3.000
 MRJ  H14  C37  N36  107.84  3.000
 MRJ  C38  C37  N36  112.29  3.000
 MRJ  H17  C38  H16  107.43  3.000
 MRJ  H17  C38  C39  111.79  3.000
 MRJ  H16  C38  C39  107.99  3.000
 MRJ  H17  C38  C37  109.72  3.000
 MRJ  H16  C38  C37  109.20  3.000
 MRJ  C39  C38  C37  110.61  3.000
 MRJ  N41  C39  O40  122.75  3.000
 MRJ  O40  C39  C38  121.54  3.000
 MRJ  N41  C39  C38  115.71  3.000
 MRJ  H18  N41  C42  117.99  3.000
 MRJ  H18  N41  C39  118.45  3.000
 MRJ  C42  N41  C39  122.92  3.000
 MRJ  H20  C42  H19  107.11  3.000
 MRJ  H20  C42  C43  109.89  3.000
 MRJ  H19  C42  C43  108.44  3.000
 MRJ  H20  C42  N41  109.18  3.000
 MRJ  H19  C42  N41  111.08  3.000
 MRJ  C43  C42  N41  111.06  3.000
 MRJ  H22  C43  H21  106.75  3.000
 MRJ  H22  C43  N1   110.81  3.000
 MRJ  H21  C43  N1   110.13  3.000
 MRJ  H22  C43  C42  108.08  3.000
 MRJ  H21  C43  C42  110.12  3.000
 MRJ  N1   C43  C42  110.85  3.000
 MRJ  H24  C10  H23  105.65  3.000
 MRJ  H24  C10  C9   108.97  3.000
 MRJ  H23  C10  C9   109.13  3.000
 MRJ  H24  C10  C11  108.57  3.000
 MRJ  H23  C10  C11  109.88  3.000
 MRJ  C9   C10  C11  114.27  3.000
 MRJ  H26  C11  H25  105.97  3.000
 MRJ  H26  C11  C12  108.85  3.000
 MRJ  H25  C11  C12  108.81  3.000
 MRJ  H26  C11  C10  108.72  3.000
 MRJ  H25  C11  C10  109.06  3.000
 MRJ  C12  C11  C10  115.05  3.000
 MRJ  H28  C12  H27  105.78  3.000
 MRJ  H28  C12  C13  109.19  3.000
 MRJ  H27  C12  C13  109.29  3.000
 MRJ  H28  C12  C11  108.49  3.000
 MRJ  H27  C12  C11  109.88  3.000
 MRJ  C13  C12  C11  113.88  3.000
 MRJ  H31  C13  H30  107.52  3.000
 MRJ  H31  C13  H29  107.26  3.000
 MRJ  H30  C13  H29  107.60  3.000
 MRJ  H31  C13  C12  111.87  3.000
 MRJ  H30  C13  C12  111.22  3.000
 MRJ  H29  C13  C12  111.14  3.000
 MRJ  O14  C2   N1   122.05  3.000
 MRJ  N1   C2   C3   115.42  3.000
 MRJ  O14  C2   C3   122.52  3.000
 MRJ  H33  C3   H32  106.09  3.000
 MRJ  H33  C3   C4   110.07  3.000
 MRJ  H32  C3   C4   109.45  3.000
 MRJ  H33  C3   C2   110.54  3.000
 MRJ  H32  C3   C2   107.39  3.000
 MRJ  C4   C3   C2   113.03  3.000
 MRJ  H35  C4   H34  106.40  3.000
 MRJ  H35  C4   C5   109.57  3.000
 MRJ  H34  C4   C5   109.35  3.000
 MRJ  H35  C4   C3   109.66  3.000
 MRJ  H34  C4   C3   109.56  3.000
 MRJ  C5   C4   C3   112.14  3.000
 MRJ  H37  C5   H36  106.02  3.000
 MRJ  H37  C5   C6   109.34  3.000
 MRJ  H36  C5   C6   109.40  3.000
 MRJ  H37  C5   C4   109.45  3.000
 MRJ  H36  C5   C4   109.44  3.000
 MRJ  C6   C5   C4   112.95  3.000
 MRJ  H39  C6   H38  106.00  3.000
 MRJ  H39  C6   C7   109.39  3.000
 MRJ  H38  C6   C7   109.29  3.000
 MRJ  H39  C6   C5   109.34  3.000
 MRJ  H38  C6   C5   109.31  3.000
 MRJ  C7   C6   C5   113.24  3.000
 MRJ  H41  C7   H40  105.99  3.000
 MRJ  H41  C7   C8   109.32  3.000
 MRJ  H40  C7   C8   109.37  3.000
 MRJ  H41  C7   C6   109.29  3.000
 MRJ  H40  C7   C6   109.41  3.000
 MRJ  C8   C7   C6   113.21  3.000
 MRJ  H43  C8   H42  105.95  3.000
 MRJ  H43  C8   C9   109.37  3.000
 MRJ  H42  C8   C9   109.22  3.000
 MRJ  H43  C8   C7   109.36  3.000
 MRJ  H42  C8   C7   109.27  3.000
 MRJ  C9   C8   C7   113.41  3.000
 MRJ  H45  C9   H44  105.98  3.000
 MRJ  H45  C9   C8   108.99  3.000
 MRJ  H44  C9   C8   109.47  3.000
 MRJ  H45  C9   C10  109.94  3.000
 MRJ  H44  C9   C10  109.41  3.000
 MRJ  C8   C9   C10  112.82  3.000
 MRJ  H46  N1   C2   118.86  3.000
 MRJ  H46  N1   C43  118.46  3.000
 MRJ  C2   N1   C43  122.66  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
 MRJ  CONST_01  C37  N36  C34  C32   180.00   0.0  0
 MRJ  CONST_02  C37  N36  C34  O35     0.00   0.0  0
 MRJ  CONST_03  C42  N41  C39  C38   180.00   0.0  0
 MRJ  CONST_04  C42  N41  C39  O40     0.00   0.0  0
 MRJ  CONST_05  C3   C2   N1   C43   180.00   0.0  0
 MRJ  CONST_06  O14  C2   N1   C43     0.00   0.0  0
 MRJ  CONST_07  H13  N36  C34  C32     0.00   0.0  0
 MRJ  CONST_08  H18  N41  C39  C38     0.00   0.0  0
 MRJ  CONST_09  H46  N1   C2   C3      0.00   0.0  0
 MRJ  Var_01    C29  C28  O27  P24  -152.07  30.0  2
 MRJ  Var_02    C30  C29  C28  O27  -179.28  30.0  1
 MRJ  Var_03    O1   P24  O27  C28   -45.27  30.0  3
 MRJ  Var_04    C38  C37  N36  C34   -86.23  30.0  2
 MRJ  Var_05    C39  C38  C37  N36   178.38  30.0  1
 MRJ  Var_06    N41  C39  C38  C37   116.31  30.0  1
 MRJ  Var_07    C43  C42  N41  C39  -164.00  30.0  2
 MRJ  Var_08    N1   C43  C42  N41    61.71  30.0  1
 MRJ  Var_09    C2   N1   C43  C42  -178.60  30.0  1
 MRJ  Var_10    C13  C12  C11  C10   -59.08  30.0  3
 MRJ  Var_11    C7   C8   C9   C10  -179.69  30.0  3
 MRJ  Var_12    C8   C9   C10  C11  -177.71  30.0  3
 MRJ  Var_13    C9   C10  C11  C12   -59.70  30.0  3
 MRJ  Var_14    C5   C4   C3   C2   -179.32  30.0  2
 MRJ  Var_15    C6   C5   C4   C3    179.96  30.0  1
 MRJ  Var_16    C7   C6   C5   C4    179.29  30.0  2
 MRJ  Var_17    O14  C2   C3   C4     39.35  30.0  3
 MRJ  Var_18    C8   C7   C6   C5   -179.90  30.0  1
 MRJ  Var_19    C9   C8   C7   C6    179.38  30.0  2
 MRJ  Var_20    H5   C30  C29  C28   -64.33  30.0  3
 MRJ  Var_21    H8   C31  C29  C28    68.61  30.0  3
 MRJ  Var_22    H29  C13  C12  C11  -176.11  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
 MRJ  chir_01  C32  C29  C34  O33  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
 MRJ  plan-1  C32  0.020
 MRJ  plan-1  C34  0.020
 MRJ  plan-1  O35  0.020
 MRJ  plan-1  N36  0.020
 MRJ  plan-1  C37  0.020
 MRJ  plan-1  H13  0.020
 MRJ  plan-2  C38  0.020
 MRJ  plan-2  C39  0.020
 MRJ  plan-2  O40  0.020
 MRJ  plan-2  N41  0.020
 MRJ  plan-2  C42  0.020
 MRJ  plan-2  H18  0.020
 MRJ  plan-3  C43  0.020
 MRJ  plan-3  C2   0.020
 MRJ  plan-3  C3   0.020
 MRJ  plan-3  N1   0.020
 MRJ  plan-3  O14  0.020
 MRJ  plan-3  H46  0.020

