# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:42:03 2021
#   Inital geometry file: a 266 line input string
#   Ligand name: (3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[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
 NNM  NNM  '(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate'  ligand  114  45  .  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_NNM
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
 NNM  C3   C  CH1   0  -0.225  100.4125  118.5184  121.0341
 NNM  C2   C  CH2   0  -0.464   98.9376  118.1927  121.2854
 NNM  C5   C  CH2   0  -0.440  101.3808  117.5098  121.6631
 NNM  C6   C  CH2   0  -0.445  101.1952  116.0592  121.2309
 NNM  C9   C  C2    0  -0.626  101.2362  113.1677  120.7164
 NNM  C8   C  C     0   0.154  102.1447  113.6791  121.5453
 NNM  C7   C  CH2   0  -0.458  102.2208  115.1447  121.8848
 NNM  C31  C  CH2   0  -0.463  116.9931  107.0318  125.1734
 NNM  C12  C  CH2   0  -0.483  104.3370  110.6472  122.6467
 NNM  C14  C  C2    0  -0.607  103.7178  108.4958  121.5392
 NNM  C16  C  CH2   0  -0.440  106.9137  108.3439  122.0942
 NNM  C17  C  CH2   0  -0.513  107.6260  109.6441  121.7188
 NNM  C18  C  C     0   0.202  108.2240  110.3871  122.8876
 NNM  C19  C  C2    0  -0.609  107.9927  111.6849  123.0809
 NNM  C20  C  CH2   0  -0.504  109.1363  109.6200  123.8055
 NNM  C22  C  CH2   0  -0.504  111.3258  108.3321  124.0294
 NNM  C23  C  C     0   0.185  111.7736  109.0592  125.2690
 NNM  C28  C  C     0   0.184  116.1405  109.2997  124.2984
 NNM  C29  C  C2    0  -0.619  116.4250  109.8549  123.1203
 NNM  C30  C  CH2   0  -0.497  117.2024  108.5504  125.0623
 NNM  C11  C  CH2   0  -0.447  103.2177  111.3608  121.9049
 NNM  O1'  O  OH1   0  -0.730   99.1890  120.5678  125.3530
 NNM  P    P  P     0   1.450   98.9238  119.0210  125.0814
 NNM  OP   O  O2    0  -0.584   98.8421  119.1231  123.4966
 NNM  OP2  O  OH1   0  -0.742  100.3319  118.3117  125.3730
 NNM  OP3  O  O     0  -0.716   97.7810  118.3851  125.7686
 NNM  C1   C  CH2   0  -0.185   98.5582  117.9418  122.7265
 NNM  C4   C  CH3   0  -0.661  100.6527  118.6809  119.5356
 NNM  C10  C  CH2   0  -0.461  103.1966  112.8470  122.2307
 NNM  C13  C  C     0   0.169  104.5218  109.1866  122.3461
 NNM  C15  C  CH2   0  -0.502  105.6989  108.5115  123.0136
 NNM  C21  C  CH2   0  -0.442  110.4154  109.1506  123.1128
 NNM  C24  C  C2    0  -0.595  111.5808  108.5447  126.4826
 NNM  C25  C  CH2   0  -0.508  112.4636  110.3830  125.0810
 NNM  C26  C  CH2   0  -0.442  113.7657  110.2960  124.2805
 NNM  C27  C  CH2   0  -0.472  114.7866  109.3882  124.9459
 NNM  C32  C  CH2   0  -0.522  116.0712  106.5475  126.2978
 NNM  C33  C  C     0   0.205  116.4884  107.0031  127.6701
 NNM  C34  C  C2    0  -0.608  115.6523  107.6862  128.4509
 NNM  C35  C  CH2   0  -0.505  117.8808  106.6551  128.1228
 NNM  C36  C  CH2   0  -0.453  118.1743  105.1532  128.0756
 NNM  C37  C  CH2   0  -0.473  119.5197  104.7718  128.6793
 NNM  C38  C  C     0   0.145  120.7630  105.1521  127.9198
 NNM  C39  C  C2    0  -0.605  120.7658  105.5829  126.6601
 NNM  C40  C  CH3   0  -0.713  122.0381  104.9729  128.6902
 NNM  H1   H  HCH1  0   0.226  100.6263  119.4851  121.5015
 NNM  H2   H  HCH2  0   0.233   98.6505  117.2973  120.7250
 NNM  H3   H  HCH2  0   0.243   98.3184  119.0020  120.8864
 NNM  H4   H  HCH2  0   0.222  101.3108  117.5719  122.7542
 NNM  H5   H  HCH2  0   0.224  102.4010  117.8263  121.4205
 NNM  H6   H  HCH2  0   0.223  101.2763  115.9803  120.1431
 NNM  H7   H  HCH2  0   0.218  100.1886  115.7146  121.4877
 NNM  H8   H  H     0   0.236  100.4887  113.7822  120.2326
 NNM  H9   H  H     0   0.236  101.2003  112.1116  120.4840
 NNM  H11  H  HCH2  0   0.229  102.1514  115.2470  122.9750
 NNM  H12  H  HCH2  0   0.240  116.6246  106.6415  124.2211
 NNM  H13  H  HCH2  0   0.238  117.9748  106.5711  125.3158
 NNM  H14  H  HCH2  0   0.236  105.2839  111.1600  122.4503
 NNM  H15  H  H     0   0.229  103.8789  107.4385  121.3615
 NNM  H16  H  H     0   0.232  102.8781  108.9428  121.0235
 NNM  H18  H  HCH2  0   0.235  106.5946  107.8407  121.1782
 NNM  H19  H  HCH2  0   0.228  107.6259  107.6651  122.5715
 NNM  H20  H  HCH2  0   0.247  108.4246  109.3977  121.0110
 NNM  H21  H  H     0   0.229  108.4430  112.2267  123.9044
 NNM  H22  H  H     0   0.223  107.3537  112.2575  122.4188
 NNM  H24  H  HCH2  0   0.240  109.3930  110.2434  124.6654
 NNM  H25  H  HCH2  0   0.230  108.6157  108.7470  124.2155
 NNM  H26  H  HCH2  0   0.235  110.8110  107.4116  124.3181
 NNM  H27  H  H     0   0.228  117.4174  109.7775  122.6924
 NNM  H28  H  H     0   0.230  115.6965  110.4068  122.5407
 NNM  H30  H  HCH2  0   0.238  118.1636  108.7254  124.5742
 NNM  H31  H  HCH2  0   0.232  117.2917  108.9758  126.0688
 NNM  H32  H  HCH2  0   0.223  102.2554  110.9083  122.1599
 NNM  H33  H  HCH2  0   0.222  103.3481  111.2244  120.8276
 NNM  H34  H  HOH1  0   0.503   99.2130  120.8042  126.2897
 NNM  H35  H  HOH1  0   0.498  100.2650  117.5203  125.9222
 NNM  H36  H  HCH2  0   0.254   97.4935  117.7122  122.8038
 NNM  H37  H  HCH2  0   0.228   99.1111  117.0860  123.1245
 NNM  H38  H  HCH3  0   0.226  101.6901  118.9496  119.3296
 NNM  H39  H  HCH3  0   0.217  100.4330  117.7625  118.9878
 NNM  H40  H  HCH3  0   0.227  100.0187  119.4664  119.1202
 NNM  H41  H  HCH2  0   0.232  103.0865  112.9830  123.3135
 NNM  H42  H  HCH2  0   0.229  104.1771  113.2777  121.9928
 NNM  H43  H  HCH2  0   0.243  105.3948  107.5197  123.3558
 NNM  H44  H  HCH2  0   0.234  105.9911  109.0686  123.9091
 NNM  H45  H  HCH2  0   0.238  110.1661  108.5354  122.2445
 NNM  H46  H  HCH2  0   0.226  110.9504  110.0202  122.7199
 NNM  H47  H  H     0   0.224  111.9226  109.0534  127.3762
 NNM  H48  H  H     0   0.225  111.0808  107.5942  126.6265
 NNM  H50  H  HCH2  0   0.235  112.6720  110.8234  126.0601
 NNM  H51  H  HCH2  0   0.240  111.7900  111.0784  124.5691
 NNM  H52  H  HCH2  0   0.221  113.5603  109.9442  123.2655
 NNM  H53  H  HCH2  0   0.233  114.1733  111.3048  124.1752
 NNM  H54  H  HCH2  0   0.226  114.9283  109.6961  125.9893
 NNM  H55  H  HCH2  0   0.239  115.0402  106.8560  126.1211
 NNM  H56  H  H     0   0.228  115.9340  108.0091  129.4461
 NNM  H57  H  H     0   0.222  114.6536  107.9476  128.1198
 NNM  H59  H  HCH2  0   0.236  118.6077  107.1882  127.5011
 NNM  H60  H  HCH2  0   0.235  118.0315  107.0193  129.1428
 NNM  H61  H  HCH2  0   0.239  117.3928  104.6285  128.6315
 NNM  H62  H  HCH2  0   0.223  118.1059  104.7856  127.0472
 NNM  H63  H  HCH2  0   0.248  119.5499  103.6859  128.8262
 NNM  H64  H  H     0   0.231  119.8540  105.7191  126.0929
 NNM  H65  H  H     0   0.230  121.6907  105.8159  126.1468
 NNM  H67  H  HCH3  0   0.234  122.1192  103.9555  129.0807
 NNM  H68  H  HCH3  0   0.238  122.9183  105.1741  128.0806
 NNM  H69  H  HCH3  0   0.237  122.0643  105.6398  129.5556
 NNM  H10  H  HCH2  0   0.230  103.2288  115.4977  121.6349
 NNM  H70  H  HCH2  0   0.237  104.1897  110.7546  123.7286
 NNM  H17  H  HCH2  0   0.235  106.9448  110.3048  121.1768
 NNM  H23  H  HCH2  0   0.242  112.2057  108.0226  123.4538
 NNM  H29  H  HCH2  0   0.244  114.3654  108.3803  125.0146
 NNM  H49  H  HCH2  0   0.248  116.0645  105.4531  126.2667
 NNM  H58  H  HCH2  0   0.229  119.5921  105.1876  129.6910

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
 NNM  C9   C8   double  1.332  0.020  1.332
 NNM  C11  C10  single  1.522  0.020  1.522
 NNM  C11  C12  single  1.521  0.020  1.521
 NNM  C17  C16  single  1.529  0.020  1.529
 NNM  C17  C18  single  1.508  0.020  1.508
 NNM  C19  C18  double  1.332  0.020  1.332
 NNM  C8   C10  single  1.506  0.020  1.506
 NNM  C8   C7   single  1.506  0.020  1.506
 NNM  C12  C13  single  1.503  0.020  1.503
 NNM  C16  C15  single  1.533  0.020  1.533
 NNM  C2   C1   single  1.511  0.020  1.511
 NNM  C2   C3   single  1.531  0.020  1.531
 NNM  C4   C3   single  1.526  0.020  1.526
 NNM  C18  C20  single  1.504  0.020  1.504
 NNM  C6   C7   single  1.522  0.020  1.522
 NNM  C6   C5   single  1.525  0.020  1.525
 NNM  C13  C14  double  1.332  0.020  1.332
 NNM  C13  C15  single  1.512  0.020  1.512
 NNM  C1   OP   single  1.439  0.020  1.439
 NNM  C3   C5   single  1.533  0.020  1.533
 NNM  C29  C28  double  1.333  0.020  1.333
 NNM  OP3  P    double  1.477  0.020  1.477
 NNM  OP   P    single  1.590  0.020  1.590
 NNM  C21  C20  single  1.528  0.020  1.528
 NNM  C21  C22  single  1.529  0.020  1.529
 NNM  OP2  P    single  1.603  0.020  1.603
 NNM  P    O1'  single  1.593  0.020  1.593
 NNM  C26  C25  single  1.531  0.020  1.531
 NNM  C26  C27  single  1.520  0.020  1.520
 NNM  C28  C27  single  1.503  0.020  1.503
 NNM  C28  C30  single  1.508  0.020  1.508
 NNM  C22  C23  single  1.505  0.020  1.505
 NNM  C25  C23  single  1.505  0.020  1.505
 NNM  C30  C31  single  1.537  0.020  1.537
 NNM  C23  C24  double  1.332  0.020  1.332
 NNM  C31  C32  single  1.533  0.020  1.533
 NNM  C40  C38  single  1.501  0.020  1.501
 NNM  C39  C38  double  1.331  0.020  1.331
 NNM  C32  C33  single  1.505  0.020  1.505
 NNM  C38  C37  single  1.506  0.020  1.506
 NNM  C35  C33  single  1.505  0.020  1.505
 NNM  C35  C36  single  1.531  0.020  1.531
 NNM  C33  C34  double  1.332  0.020  1.332
 NNM  C37  C36  single  1.523  0.020  1.523
 NNM  C3   H1   single  0.970  0.020  1.090
 NNM  C2   H2   single  0.970  0.020  1.090
 NNM  C2   H3   single  0.970  0.020  1.090
 NNM  C5   H4   single  0.970  0.020  1.090
 NNM  C5   H5   single  0.970  0.020  1.090
 NNM  C6   H6   single  0.970  0.020  1.090
 NNM  C6   H7   single  0.970  0.020  1.090
 NNM  C9   H8   single  0.930  0.020  1.080
 NNM  C9   H9   single  0.930  0.020  1.080
 NNM  C7   H11  single  0.970  0.020  1.090
 NNM  C31  H12  single  0.970  0.020  1.090
 NNM  C31  H13  single  0.970  0.020  1.090
 NNM  C12  H14  single  0.970  0.020  1.090
 NNM  C14  H15  single  0.930  0.020  1.080
 NNM  C14  H16  single  0.930  0.020  1.080
 NNM  C16  H18  single  0.970  0.020  1.090
 NNM  C16  H19  single  0.970  0.020  1.090
 NNM  C17  H20  single  0.970  0.020  1.090
 NNM  C19  H21  single  0.930  0.020  1.080
 NNM  C19  H22  single  0.930  0.020  1.080
 NNM  C20  H24  single  0.970  0.020  1.090
 NNM  C20  H25  single  0.970  0.020  1.090
 NNM  C22  H26  single  0.970  0.020  1.090
 NNM  C29  H27  single  0.930  0.020  1.080
 NNM  C29  H28  single  0.930  0.020  1.080
 NNM  C30  H30  single  0.970  0.020  1.090
 NNM  C30  H31  single  0.970  0.020  1.090
 NNM  C11  H32  single  0.970  0.020  1.090
 NNM  C11  H33  single  0.970  0.020  1.090
 NNM  O1'  H34  single  0.850  0.020  0.980
 NNM  OP2  H35  single  0.850  0.020  0.980
 NNM  C1   H36  single  0.970  0.020  1.090
 NNM  C1   H37  single  0.970  0.020  1.090
 NNM  C4   H38  single  0.970  0.020  1.090
 NNM  C4   H39  single  0.970  0.020  1.090
 NNM  C4   H40  single  0.970  0.020  1.090
 NNM  C10  H41  single  0.970  0.020  1.090
 NNM  C10  H42  single  0.970  0.020  1.090
 NNM  C15  H43  single  0.970  0.020  1.090
 NNM  C15  H44  single  0.970  0.020  1.090
 NNM  C21  H45  single  0.970  0.020  1.090
 NNM  C21  H46  single  0.970  0.020  1.090
 NNM  C24  H47  single  0.930  0.020  1.080
 NNM  C24  H48  single  0.930  0.020  1.080
 NNM  C25  H50  single  0.970  0.020  1.090
 NNM  C25  H51  single  0.970  0.020  1.090
 NNM  C26  H52  single  0.970  0.020  1.090
 NNM  C26  H53  single  0.970  0.020  1.090
 NNM  C27  H54  single  0.970  0.020  1.090
 NNM  C32  H55  single  0.970  0.020  1.090
 NNM  C34  H56  single  0.930  0.020  1.080
 NNM  C34  H57  single  0.930  0.020  1.080
 NNM  C35  H59  single  0.970  0.020  1.090
 NNM  C35  H60  single  0.970  0.020  1.090
 NNM  C36  H61  single  0.970  0.020  1.090
 NNM  C36  H62  single  0.970  0.020  1.090
 NNM  C37  H63  single  0.970  0.020  1.090
 NNM  C39  H64  single  0.930  0.020  1.080
 NNM  C39  H65  single  0.930  0.020  1.080
 NNM  C40  H67  single  0.970  0.020  1.090
 NNM  C40  H68  single  0.970  0.020  1.090
 NNM  C40  H69  single  0.970  0.020  1.090
 NNM  C7   H10  single  0.970  0.020  1.090
 NNM  C12  H70  single  0.970  0.020  1.090
 NNM  C17  H17  single  0.970  0.020  1.090
 NNM  C22  H23  single  0.970  0.020  1.090
 NNM  C27  H29  single  0.970  0.020  1.090
 NNM  C32  H49  single  0.970  0.020  1.090
 NNM  C37  H58  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
 NNM  H1   C3   C4   107.12  3.000
 NNM  H1   C3   C5   106.40  3.000
 NNM  C4   C3   C5   111.93  3.000
 NNM  H1   C3   C2   107.81  3.000
 NNM  C5   C3   C2   113.65  3.000
 NNM  C4   C3   C2   109.59  3.000
 NNM  H3   C2   H2   105.66  3.000
 NNM  H3   C2   C1   109.17  3.000
 NNM  H2   C2   C1   106.65  3.000
 NNM  H3   C2   C3   109.15  3.000
 NNM  H2   C2   C3   110.04  3.000
 NNM  C1   C2   C3   115.70  3.000
 NNM  H5   C5   H4   105.30  3.000
 NNM  H5   C5   C6   108.99  3.000
 NNM  H4   C5   C6   109.18  3.000
 NNM  H5   C5   C3   107.90  3.000
 NNM  H4   C5   C3   109.34  3.000
 NNM  C6   C5   C3   115.63  3.000
 NNM  H7   C6   H6   106.19  3.000
 NNM  H7   C6   C7   109.26  3.000
 NNM  H6   C6   C7   109.52  3.000
 NNM  H7   C6   C5   110.18  3.000
 NNM  H6   C6   C5   109.97  3.000
 NNM  C7   C6   C5   111.58  3.000
 NNM  H9   C9   H8   115.81  3.000
 NNM  H9   C9   C8   122.08  3.000
 NNM  H8   C9   C8   122.11  3.000
 NNM  C10  C8   C7   113.56  3.000
 NNM  C7   C8   C9   123.25  3.000
 NNM  C10  C8   C9   123.19  3.000
 NNM  H10  C7   H11  104.75  3.000
 NNM  H10  C7   C8   107.95  3.000
 NNM  H11  C7   C8   108.15  3.000
 NNM  H10  C7   C6   109.15  3.000
 NNM  H11  C7   C6   109.16  3.000
 NNM  C8   C7   C6   116.99  3.000
 NNM  H13  C31  H12  105.41  3.000
 NNM  H13  C31  C32  108.13  3.000
 NNM  H12  C31  C32  108.88  3.000
 NNM  H13  C31  C30  107.66  3.000
 NNM  H12  C31  C30  109.61  3.000
 NNM  C32  C31  C30  116.56  3.000
 NNM  H70  C12  H14  104.31  3.000
 NNM  H70  C12  C13  108.00  3.000
 NNM  H14  C12  C13  108.25  3.000
 NNM  H70  C12  C11  109.65  3.000
 NNM  H14  C12  C11  109.23  3.000
 NNM  C13  C12  C11  116.68  3.000
 NNM  H16  C14  H15  116.11  3.000
 NNM  H16  C14  C13  122.88  3.000
 NNM  H15  C14  C13  121.02  3.000
 NNM  H19  C16  H18  105.68  3.000
 NNM  H19  C16  C15  108.80  3.000
 NNM  H18  C16  C15  108.77  3.000
 NNM  H19  C16  C17  109.36  3.000
 NNM  H18  C16  C17  108.77  3.000
 NNM  C15  C16  C17  115.05  3.000
 NNM  H17  C17  H20  105.67  3.000
 NNM  H17  C17  C18  109.49  3.000
 NNM  H20  C17  C18  108.82  3.000
 NNM  H17  C17  C16  110.20  3.000
 NNM  H20  C17  C16  107.87  3.000
 NNM  C18  C17  C16  114.40  3.000
 NNM  C20  C18  C19  120.89  3.000
 NNM  C20  C18  C17  117.52  3.000
 NNM  C19  C18  C17  121.55  3.000
 NNM  H22  C19  H21  116.43  3.000
 NNM  H22  C19  C18  121.89  3.000
 NNM  H21  C19  C18  121.68  3.000
 NNM  H25  C20  H24  105.76  3.000
 NNM  H25  C20  C21  108.81  3.000
 NNM  H24  C20  C21  109.60  3.000
 NNM  H25  C20  C18  110.26  3.000
 NNM  H24  C20  C18  109.37  3.000
 NNM  C21  C20  C18  112.80  3.000
 NNM  H23  C22  H26  106.20  3.000
 NNM  H23  C22  C21  108.32  3.000
 NNM  H26  C22  C21  109.18  3.000
 NNM  H23  C22  C23  109.27  3.000
 NNM  H26  C22  C23  109.22  3.000
 NNM  C21  C22  C23  114.34  3.000
 NNM  C25  C23  C24  121.34  3.000
 NNM  C24  C23  C22  121.37  3.000
 NNM  C25  C23  C22  117.29  3.000
 NNM  C27  C28  C30  116.45  3.000
 NNM  C30  C28  C29  120.30  3.000
 NNM  C27  C28  C29  123.25  3.000
 NNM  H28  C29  H27  116.19  3.000
 NNM  H28  C29  C28  122.83  3.000
 NNM  H27  C29  C28  120.98  3.000
 NNM  H31  C30  H30  106.05  3.000
 NNM  H31  C30  C28  109.25  3.000
 NNM  H30  C30  C28  108.29  3.000
 NNM  H31  C30  C31  109.15  3.000
 NNM  H30  C30  C31  108.10  3.000
 NNM  C28  C30  C31  115.58  3.000
 NNM  H33  C11  H32  106.44  3.000
 NNM  H33  C11  C10  109.53  3.000
 NNM  H32  C11  C10  110.00  3.000
 NNM  H33  C11  C12  109.53  3.000
 NNM  H32  C11  C12  109.87  3.000
 NNM  C10  C11  C12  111.35  3.000
 NNM  H34  O1'  P    114.01  3.000
 NNM  OP3  P    OP2  113.85  3.000
 NNM  OP2  P    OP   104.76  3.000
 NNM  OP3  P    OP   116.83  3.000
 NNM  OP2  P    O1'  104.62  3.000
 NNM  OP   P    O1'   96.67  3.000
 NNM  OP3  P    O1'  117.88  3.000
 NNM  C1   OP   P    119.41  3.000
 NNM  H35  OP2  P    113.90  3.000
 NNM  H37  C1   H36  107.61  3.000
 NNM  H37  C1   OP   110.36  3.000
 NNM  H36  C1   OP   109.10  3.000
 NNM  H37  C1   C2   110.49  3.000
 NNM  H36  C1   C2   110.32  3.000
 NNM  OP   C1   C2   108.94  3.000
 NNM  H40  C4   H39  107.31  3.000
 NNM  H40  C4   H38  107.65  3.000
 NNM  H39  C4   H38  107.68  3.000
 NNM  H40  C4   C3   111.03  3.000
 NNM  H39  C4   C3   111.80  3.000
 NNM  H38  C4   C3   111.17  3.000
 NNM  H42  C10  H41  104.78  3.000
 NNM  H42  C10  C11  108.94  3.000
 NNM  H41  C10  C11  109.50  3.000
 NNM  H42  C10  C8   107.97  3.000
 NNM  H41  C10  C8   108.10  3.000
 NNM  C11  C10  C8   116.86  3.000
 NNM  C15  C13  C14  120.37  3.000
 NNM  C15  C13  C12  116.19  3.000
 NNM  C14  C13  C12  123.44  3.000
 NNM  H44  C15  H43  106.27  3.000
 NNM  H44  C15  C13  109.99  3.000
 NNM  H43  C15  C13  109.08  3.000
 NNM  H44  C15  C16  109.56  3.000
 NNM  H43  C15  C16  108.01  3.000
 NNM  C13  C15  C16  113.64  3.000
 NNM  H46  C21  H45  105.88  3.000
 NNM  H46  C21  C22  110.46  3.000
 NNM  H45  C21  C22  108.10  3.000
 NNM  H46  C21  C20  109.14  3.000
 NNM  H45  C21  C20  110.00  3.000
 NNM  C22  C21  C20  113.01  3.000
 NNM  H48  C24  H47  116.60  3.000
 NNM  H48  C24  C23  121.78  3.000
 NNM  H47  C24  C23  121.62  3.000
 NNM  H51  C25  H50  106.25  3.000
 NNM  H51  C25  C26  108.35  3.000
 NNM  H50  C25  C26  109.21  3.000
 NNM  H51  C25  C23  109.57  3.000
 NNM  H50  C25  C23  109.26  3.000
 NNM  C26  C25  C23  113.92  3.000
 NNM  H53  C26  H52  106.11  3.000
 NNM  H53  C26  C27  110.06  3.000
 NNM  H52  C26  C27  109.90  3.000
 NNM  H53  C26  C25  108.37  3.000
 NNM  H52  C26  C25  110.11  3.000
 NNM  C27  C26  C25  112.11  3.000
 NNM  H29  C27  H54  104.39  3.000
 NNM  H29  C27  C26  108.61  3.000
 NNM  H54  C27  C26  109.61  3.000
 NNM  H29  C27  C28  108.62  3.000
 NNM  H54  C27  C28  108.05  3.000
 NNM  C26  C27  C28  116.85  3.000
 NNM  H49  C32  H55  105.81  3.000
 NNM  H49  C32  C33  109.29  3.000
 NNM  H55  C32  C33  108.92  3.000
 NNM  H49  C32  C31  107.38  3.000
 NNM  H55  C32  C31  111.12  3.000
 NNM  C33  C32  C31  113.99  3.000
 NNM  C35  C33  C34  121.53  3.000
 NNM  C34  C33  C32  121.04  3.000
 NNM  C35  C33  C32  117.43  3.000
 NNM  H57  C34  H56  116.62  3.000
 NNM  H57  C34  C33  121.52  3.000
 NNM  H56  C34  C33  121.86  3.000
 NNM  H60  C35  H59  106.02  3.000
 NNM  H60  C35  C36  109.20  3.000
 NNM  H59  C35  C36  109.43  3.000
 NNM  H60  C35  C33  109.33  3.000
 NNM  H59  C35  C33  109.32  3.000
 NNM  C36  C35  C33  113.26  3.000
 NNM  H62  C36  H61  105.78  3.000
 NNM  H62  C36  C37  110.10  3.000
 NNM  H61  C36  C37  108.04  3.000
 NNM  H62  C36  C35  110.27  3.000
 NNM  H61  C36  C35  108.55  3.000
 NNM  C37  C36  C35  113.75  3.000
 NNM  H58  C37  H63  104.50  3.000
 NNM  H58  C37  C38  108.37  3.000
 NNM  H63  C37  C38  107.16  3.000
 NNM  H58  C37  C36  109.22  3.000
 NNM  H63  C37  C36  108.99  3.000
 NNM  C38  C37  C36  117.79  3.000
 NNM  C40  C38  C39  121.52  3.000
 NNM  C39  C38  C37  124.10  3.000
 NNM  C40  C38  C37  114.36  3.000
 NNM  H65  C39  H64  116.35  3.000
 NNM  H65  C39  C38  121.32  3.000
 NNM  H64  C39  C38  122.33  3.000
 NNM  H69  C40  H68  108.12  3.000
 NNM  H69  C40  H67  106.47  3.000
 NNM  H68  C40  H67  108.17  3.000
 NNM  H69  C40  C38  110.73  3.000
 NNM  H68  C40  C38  112.16  3.000
 NNM  H67  C40  C38  110.96  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
 NNM  Var_01  OP   C1   C2   C3     60.66  30.0  3
 NNM  Var_02  C7   C6   C5   C3    178.73  30.0  2
 NNM  Var_03  C8   C7   C6   C5    179.77  30.0  3
 NNM  Var_04  C9   C8   C7   C6     -0.04  30.0  1
 NNM  Var_05  C11  C10  C8   C9      1.84  30.0  3
 NNM  Var_06  C12  C11  C10  C8    179.17  30.0  2
 NNM  Var_07  C29  C28  C30  C31  -111.59  30.0  1
 NNM  Var_08  C35  C33  C32  C31   -56.28  30.0  3
 NNM  Var_09  C16  C15  C13  C12  -100.29  30.0  3
 NNM  Var_10  C11  C12  C13  C14    -3.99  30.0  1
 NNM  Var_11  C19  C18  C17  C16  -129.68  30.0  3
 NNM  Var_12  C13  C15  C16  C17    69.17  30.0  3
 NNM  Var_13  C21  C20  C18  C17    64.67  30.0  3
 NNM  Var_14  C15  C16  C17  C18    62.62  30.0  3
 NNM  Var_15  C22  C21  C20  C18  -178.17  30.0  2
 NNM  Var_16  C23  C22  C21  C20   -58.85  30.0  3
 NNM  Var_17  C26  C25  C23  C22   -61.24  30.0  1
 NNM  Var_18  C27  C26  C25  C23   -59.89  30.0  1
 NNM  Var_19  C25  C26  C27  C28  -175.93  30.0  1
 NNM  Var_20  C32  C31  C30  C28   -83.74  30.0  3
 NNM  Var_21  C26  C27  C28  C29    -7.34  30.0  3
 NNM  Var_22  C33  C32  C31  C30   -56.35  30.0  3
 NNM  Var_23  C13  C12  C11  C10  -176.30  30.0  3
 NNM  Var_24  C25  C23  C22  C21   -55.24  30.0  3
 NNM  Var_25  C36  C35  C33  C32   -56.17  30.0  1
 NNM  Var_26  C37  C36  C35  C33  -173.39  30.0  3
 NNM  Var_27  C38  C37  C36  C35   -71.15  30.0  1
 NNM  Var_28  C40  C38  C37  C36   169.23  30.0  1
 NNM  Var_29  H8   C9   C8   C7     -0.09   0.0  2
 NNM  Var_30  H15  C14  C13  C12  -179.06   0.0  2
 NNM  Var_31  H21  C19  C18  C17  -178.30   0.0  2
 NNM  Var_32  H47  C24  C23  C22   178.51   0.0  2
 NNM  Var_33  H27  C29  C28  C30     0.07   0.0  2
 NNM  Var_34  H56  C34  C33  C32   179.16   0.0  2
 NNM  Var_35  H64  C39  C38  C37     1.82   0.0  2
 NNM  Var_36  H67  C40  C38  C37    53.86  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
 NNM  chir_01  C3  C2  C4  C5  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
 NNM  plan-1  C9   0.020
 NNM  plan-1  C8   0.020
 NNM  plan-1  C7   0.020
 NNM  plan-1  C10  0.020
 NNM  plan-1  H8   0.020
 NNM  plan-1  H9   0.020
 NNM  plan-2  C17  0.020
 NNM  plan-2  C18  0.020
 NNM  plan-2  C19  0.020
 NNM  plan-2  C20  0.020
 NNM  plan-2  H21  0.020
 NNM  plan-2  H22  0.020
 NNM  plan-3  C12  0.020
 NNM  plan-3  C14  0.020
 NNM  plan-3  C13  0.020
 NNM  plan-3  C15  0.020
 NNM  plan-3  H15  0.020
 NNM  plan-3  H16  0.020
 NNM  plan-4  C28  0.020
 NNM  plan-4  C29  0.020
 NNM  plan-4  C30  0.020
 NNM  plan-4  C27  0.020
 NNM  plan-4  H27  0.020
 NNM  plan-4  H28  0.020
 NNM  plan-5  C22  0.020
 NNM  plan-5  C23  0.020
 NNM  plan-5  C24  0.020
 NNM  plan-5  C25  0.020
 NNM  plan-5  H47  0.020
 NNM  plan-5  H48  0.020
 NNM  plan-6  C37  0.020
 NNM  plan-6  C38  0.020
 NNM  plan-6  C39  0.020
 NNM  plan-6  C40  0.020
 NNM  plan-6  H64  0.020
 NNM  plan-6  H65  0.020
 NNM  plan-7  C32  0.020
 NNM  plan-7  C33  0.020
 NNM  plan-7  C34  0.020
 NNM  plan-7  C35  0.020
 NNM  plan-7  H56  0.020
 NNM  plan-7  H57  0.020

