# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:20:40 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: (2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
#
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
 MC3  MC3  '(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate'  ligand  118  46  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MC3
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
 MC3  C1    C  CH2    0  -0.183   -0.4214  -4.5370   2.1327
 MC3  C2    C  CH1    0  -0.034   -0.8386  -3.5920   3.2580
 MC3  C3    C  CH2    0  -0.210    0.3221  -2.9574   3.9885
 MC3  C4    C  CH2    0  -0.182    1.0312  -3.2248  -2.4983
 MC3  C5    C  CH2    0  -0.339    0.8271  -1.7873  -2.9201
 MC3  C6    C  CH3    0  -0.580    2.8095  -0.9823  -1.6814
 MC3  C7    C  CH3    0  -0.547    1.3038   0.5731  -2.7694
 MC3  C8    C  CH3    0  -0.562    0.5952  -0.5638  -0.7618
 MC3  C11   C  C      0   0.610    2.3126  -1.8224   3.4104
 MC3  C12   C  CH2    0  -0.609    3.0113  -1.1443   2.2672
 MC3  C13   C  CH2    0  -0.411    4.4053  -0.6386   2.5979
 MC3  C14   C  CH2    0  -0.423    5.0763  -0.0102   1.3832
 MC3  C15   C  CH2    0  -0.409    6.4661   0.5364   1.6834
 MC3  C16   C  CH2    0  -0.412    7.1381   1.1603   0.4671
 MC3  C17   C  CH2    0  -0.412    8.5292   1.7077   0.7633
 MC3  C18   C  CH2    0  -0.412    9.2019   2.3315  -0.4528
 MC3  C19   C  CH2    0  -0.412   10.5928   2.8794  -0.1562
 MC3  C20   C  CH2    0  -0.411   11.2665   3.5032  -1.3718
 MC3  C21   C  CH2    0  -0.411   12.6585   4.0484  -1.0751
 MC3  C22   C  CH2    0  -0.406   13.3319   4.6738  -2.2899
 MC3  C23   C  CH2    0  -0.419   14.7275   5.2119  -1.9966
 MC3  C24   C  CH3    0  -0.662   15.3869   5.8411  -3.2160
 MC3  C32   C  CH2    0  -0.583   -3.5556  -1.5100   1.8822
 MC3  C33   C  CH2    0  -0.418   -5.0242  -1.6723   1.5280
 MC3  C34   C  CH2    0  -0.415   -5.6243  -0.3630   1.0297
 MC3  C35   C  CH2    0  -0.412   -7.0976  -0.4781   0.6614
 MC3  C36   C  CH2    0  -0.411   -7.6915   0.8421   0.1851
 MC3  C37   C  CH2    0  -0.412   -9.1633   0.7453  -0.1959
 MC3  C38   C  CH2    0  -0.411   -9.7467   2.0752  -0.6582
 MC3  C39   C  CH2    0  -0.412  -11.2158   1.9900  -1.0526
 MC3  C40   C  CH2    0  -0.411  -11.7900   3.3257  -1.5093
 MC3  C41   C  CH2    0  -0.411  -13.2565   3.2481  -1.9152
 MC3  C42   C  CH2    0  -0.406  -13.8227   4.5864  -2.3738
 MC3  C43   C  CH2    0  -0.419  -15.2881   4.5156  -2.7859
 MC3  C44   C  CH3    0  -0.662  -15.8351   5.8587  -3.2499
 MC3  N     N  NT     1  -0.377    1.3850  -0.7133  -2.0195
 MC3  O2    O  O2     0  -0.460   -1.6542  -2.5213   2.7819
 MC3  O3    O  O2     0  -0.440    1.0886  -2.1980   3.0624
 MC3  O11   O  O      0  -0.459    2.7849  -2.0259   4.5019
 MC3  O31   O  O      0  -0.452   -3.4303  -3.8436   2.4809
 MC3  O1P   O  O      0  -0.766    2.3091  -3.8699   0.1384
 MC3  O2P   O  OP    -1  -0.781    0.7093  -5.8635  -0.2953
 MC3  O3P   O  O2     0  -0.597   -0.1397  -3.7989   0.9676
 MC3  O4P   O  O2     0  -0.609    0.2580  -3.5554  -1.3717
 MC3  P     P  P      0   1.363    0.9251  -4.3930  -0.1181
 MC3  H11   H  HCH2   0   0.228    0.4380  -5.1127   2.4945
 MC3  H12   H  HCH2   0   0.235   -1.2215  -5.2550   1.9394
 MC3  H2    H  HCH1   0   0.269   -1.3826  -4.1833   4.0024
 MC3  H31   H  HCH2   0   0.248    0.9222  -3.7528   4.4357
 MC3  H32   H  HCH2   0   0.256   -0.0415  -2.3184   4.7981
 MC3  H41   H  HCH2   0   0.238    2.0929  -3.4402  -2.3568
 MC3  H42   H  HCH2   0   0.258    0.7075  -3.8196  -3.3582
 MC3  H51   H  HCH2   0   0.302    1.3130  -1.6541  -3.8868
 MC3  H52   H  HCH2   0   0.302   -0.2330  -1.5666  -3.0458
 MC3  H61   H  HCH3   0   0.299    3.3679  -1.1521  -2.5983
 MC3  H62   H  HCH3   0   0.284    3.2127  -0.1110  -1.1719
 MC3  H63   H  HCH3   0   0.305    2.8727  -1.8528  -1.0332
 MC3  H71   H  HCH3   0   0.295    0.2694   0.7638  -3.0422
 MC3  H72   H  HCH3   0   0.295    1.6694   1.3764  -2.1354
 MC3  H73   H  HCH3   0   0.294    1.9166   0.5074  -3.6649
 MC3  H81   H  HCH3   0   0.311    0.7196  -1.4299  -0.1239
 MC3  H82   H  HCH3   0   0.284    0.9502   0.3238  -0.2445
 MC3  H83   H  HCH3   0   0.290   -0.4537  -0.4355  -1.0151
 MC3  H121  H  HCH2   0   0.263    2.3806  -0.3202   1.9176
 MC3  H122  H  HCH2   0   0.290    3.0358  -1.8666   1.4453
 MC3  H131  H  HCH2   0   0.224    5.0235  -1.4614   2.9669
 MC3  H132  H  HCH2   0   0.223    4.3515   0.0965   3.4056
 MC3  H141  H  HCH2   0   0.210    4.4473   0.7985   0.9930
 MC3  H142  H  HCH2   0   0.212    5.1485  -0.7542   0.5819
 MC3  H151  H  HCH2   0   0.209    7.0959  -0.2706   2.0741
 MC3  H152  H  HCH2   0   0.209    6.3959   1.2818   2.4830
 MC3  H161  H  HCH2   0   0.207    6.5071   1.9670   0.0774
 MC3  H162  H  HCH2   0   0.207    7.2055   0.4149  -0.3330
 MC3  H171  H  HCH2   0   0.206    9.1601   0.9012   1.1538
 MC3  H172  H  HCH2   0   0.207    8.4611   2.4533   1.5631
 MC3  H181  H  HCH2   0   0.206    8.5709   3.1378  -0.8436
 MC3  H182  H  HCH2   0   0.206    9.2704   1.5857  -1.2525
 MC3  H191  H  HCH2   0   0.206   11.2236   2.0730   0.2348
 MC3  H192  H  HCH2   0   0.206   10.5243   3.6251   0.6435
 MC3  H201  H  HCH2   0   0.206   10.6367   4.3108  -1.7620
 MC3  H202  H  HCH2   0   0.206   11.3337   2.7580  -2.1722
 MC3  H211  H  HCH2   0   0.206   13.2883   3.2401  -0.6863
 MC3  H212  H  HCH2   0   0.206   12.5919   4.7925  -0.2738
 MC3  H221  H  HCH2   0   0.205   12.7048   5.4858  -2.6756
 MC3  H222  H  HCH2   0   0.205   13.3942   3.9319  -3.0938
 MC3  H231  H  HCH2   0   0.210   15.3543   4.3994  -1.6155
 MC3  H232  H  HCH2   0   0.210   14.6677   5.9505  -1.1914
 MC3  H241  H  HCH3   0   0.225   16.3870   6.2114  -2.9872
 MC3  H242  H  HCH3   0   0.215   15.4798   5.1212  -4.0315
 MC3  H243  H  HCH3   0   0.216   14.8008   6.6840  -3.5871
 MC3  H321  H  HCH2   0   0.271   -3.4257  -0.7207   2.6292
 MC3  H322  H  HCH2   0   0.270   -2.9857  -1.1797   1.0067
 MC3  H331  H  HCH2   0   0.225   -5.1403  -2.4420   0.7607
 MC3  H332  H  HCH2   0   0.224   -5.5825  -2.0173   2.4024
 MC3  H341  H  HCH2   0   0.212   -5.5031   0.4059   1.8006
 MC3  H342  H  HCH2   0   0.212   -5.0588  -0.0124   0.1593
 MC3  H351  H  HCH2   0   0.209   -7.2199  -1.2352  -0.1209
 MC3  H352  H  HCH2   0   0.208   -7.6640  -0.8393   1.5268
 MC3  H361  H  HCH2   0   0.207   -7.5698   1.5951   0.9717
 MC3  H362  H  HCH2   0   0.207   -7.1177   1.2066  -0.6743
 MC3  H371  H  HCH2   0   0.206   -9.2854   0.0002  -0.9897
 MC3  H372  H  HCH2   0   0.206   -9.7390   0.3749   0.6597
 MC3  H381  H  HCH2   0   0.206   -9.6280   2.8169   0.1394
 MC3  H382  H  HCH2   0   0.206   -9.1641   2.4489  -1.5078
 MC3  H391  H  HCH2   0   0.206  -11.3346   1.2521  -1.8538
 MC3  H392  H  HCH2   0   0.206  -11.8005   1.6146  -0.2053
 MC3  H401  H  HCH2   0   0.206  -11.6747   4.0614  -0.7056
 MC3  H402  H  HCH2   0   0.206  -11.1997   3.7033  -2.3518
 MC3  H411  H  HCH2   0   0.206  -13.3722   2.5123  -2.7187
 MC3  H412  H  HCH2   0   0.206  -13.8488   2.8727  -1.0730
 MC3  H421  H  HCH2   0   0.205  -13.7086   5.3222  -1.5699
 MC3  H422  H  HCH2   0   0.205  -13.2275   4.9620  -3.2139
 MC3  H431  H  HCH2   0   0.210  -15.4040   3.7779  -3.5861
 MC3  H432  H  HCH2   0   0.210  -15.8832   4.1458  -1.9448
 MC3  H441  H  HCH3   0   0.225  -16.8828   5.7877  -3.5444
 MC3  H442  H  HCH3   0   0.216  -15.7635   6.6078  -2.4595
 MC3  H443  H  HCH3   0   0.215  -15.2748   6.2333  -4.1085
 MC3  C31   C  C      0   0.613   -2.9047  -2.7615   2.4045

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
 MC3  C1   C2    single  1.528  0.020  1.528
 MC3  C1   O3P   single  1.408  0.020  1.408
 MC3  C1   H11   single  0.970  0.020  1.090
 MC3  C1   H12   single  0.970  0.020  1.090
 MC3  C2   C3    single  1.511  0.020  1.511
 MC3  C2   O2    single  1.428  0.020  1.428
 MC3  C2   H2    single  0.970  0.020  1.090
 MC3  C3   O3    single  1.422  0.020  1.422
 MC3  C3   H31   single  0.970  0.020  1.090
 MC3  C3   H32   single  0.970  0.020  1.090
 MC3  C4   C5    single  1.512  0.020  1.512
 MC3  C4   O4P   single  1.406  0.020  1.406
 MC3  C4   H41   single  0.970  0.020  1.090
 MC3  C4   H42   single  0.970  0.020  1.090
 MC3  C5   N     single  1.509  0.020  1.509
 MC3  C5   H51   single  0.970  0.020  1.090
 MC3  C5   H52   single  0.970  0.020  1.090
 MC3  C6   N     single  1.489  0.020  1.489
 MC3  C6   H61   single  0.970  0.020  1.090
 MC3  C6   H62   single  0.970  0.020  1.090
 MC3  C6   H63   single  0.970  0.020  1.090
 MC3  C7   N     single  1.491  0.020  1.491
 MC3  C7   H71   single  0.970  0.020  1.090
 MC3  C7   H72   single  0.970  0.020  1.090
 MC3  C7   H73   single  0.970  0.020  1.090
 MC3  C8   N     single  1.493  0.020  1.493
 MC3  C8   H81   single  0.970  0.020  1.090
 MC3  C8   H82   single  0.970  0.020  1.090
 MC3  C8   H83   single  0.970  0.020  1.090
 MC3  C11  C12   single  1.502  0.020  1.502
 MC3  C11  O3    single  1.327  0.020  1.327
 MC3  C11  O11   double  1.207  0.020  1.207
 MC3  C12  C13   single  1.519  0.020  1.519
 MC3  C12  H121  single  0.970  0.020  1.090
 MC3  C12  H122  single  0.970  0.020  1.090
 MC3  C13  C14   single  1.523  0.020  1.523
 MC3  C13  H131  single  0.970  0.020  1.090
 MC3  C13  H132  single  0.970  0.020  1.090
 MC3  C14  C15   single  1.523  0.020  1.523
 MC3  C14  H141  single  0.970  0.020  1.090
 MC3  C14  H142  single  0.970  0.020  1.090
 MC3  C15  C16   single  1.523  0.020  1.523
 MC3  C15  H151  single  0.970  0.020  1.090
 MC3  C15  H152  single  0.970  0.020  1.090
 MC3  C16  C17   single  1.524  0.020  1.524
 MC3  C16  H161  single  0.970  0.020  1.090
 MC3  C16  H162  single  0.970  0.020  1.090
 MC3  C17  C18   single  1.523  0.020  1.523
 MC3  C17  H171  single  0.970  0.020  1.090
 MC3  C17  H172  single  0.970  0.020  1.090
 MC3  C18  C19   single  1.524  0.020  1.524
 MC3  C18  H181  single  0.970  0.020  1.090
 MC3  C18  H182  single  0.970  0.020  1.090
 MC3  C19  C20   single  1.523  0.020  1.523
 MC3  C19  H191  single  0.970  0.020  1.090
 MC3  C19  H192  single  0.970  0.020  1.090
 MC3  C20  C21   single  1.524  0.020  1.524
 MC3  C20  H201  single  0.970  0.020  1.090
 MC3  C20  H202  single  0.970  0.020  1.090
 MC3  C21  C22   single  1.523  0.020  1.523
 MC3  C21  H211  single  0.970  0.020  1.090
 MC3  C21  H212  single  0.970  0.020  1.090
 MC3  C22  C23   single  1.524  0.020  1.524
 MC3  C22  H221  single  0.970  0.020  1.090
 MC3  C22  H222  single  0.970  0.020  1.090
 MC3  C23  C24   single  1.522  0.020  1.522
 MC3  C23  H231  single  0.970  0.020  1.090
 MC3  C23  H232  single  0.970  0.020  1.090
 MC3  C24  H241  single  0.970  0.020  1.090
 MC3  C24  H242  single  0.970  0.020  1.090
 MC3  C24  H243  single  0.970  0.020  1.090
 MC3  C31  C32   single  1.504  0.020  1.504
 MC3  C31  O2    single  1.328  0.020  1.328
 MC3  C31  O31   double  1.205  0.020  1.205
 MC3  C32  C33   single  1.519  0.020  1.519
 MC3  C32  H321  single  0.970  0.020  1.090
 MC3  C32  H322  single  0.970  0.020  1.090
 MC3  C33  C34   single  1.524  0.020  1.524
 MC3  C33  H331  single  0.970  0.020  1.090
 MC3  C33  H332  single  0.970  0.020  1.090
 MC3  C34  C35   single  1.523  0.020  1.523
 MC3  C34  H341  single  0.970  0.020  1.090
 MC3  C34  H342  single  0.970  0.020  1.090
 MC3  C35  C36   single  1.524  0.020  1.524
 MC3  C35  H351  single  0.970  0.020  1.090
 MC3  C35  H352  single  0.970  0.020  1.090
 MC3  C36  C37   single  1.523  0.020  1.523
 MC3  C36  H361  single  0.970  0.020  1.090
 MC3  C36  H362  single  0.970  0.020  1.090
 MC3  C37  C38   single  1.524  0.020  1.524
 MC3  C37  H371  single  0.970  0.020  1.090
 MC3  C37  H372  single  0.970  0.020  1.090
 MC3  C38  C39   single  1.523  0.020  1.523
 MC3  C38  H381  single  0.970  0.020  1.090
 MC3  C38  H382  single  0.970  0.020  1.090
 MC3  C39  C40   single  1.524  0.020  1.524
 MC3  C39  H391  single  0.970  0.020  1.090
 MC3  C39  H392  single  0.970  0.020  1.090
 MC3  C40  C41   single  1.524  0.020  1.524
 MC3  C40  H401  single  0.970  0.020  1.090
 MC3  C40  H402  single  0.970  0.020  1.090
 MC3  C41  C42   single  1.524  0.020  1.524
 MC3  C41  H411  single  0.970  0.020  1.090
 MC3  C41  H412  single  0.970  0.020  1.090
 MC3  C42  C43   single  1.524  0.020  1.524
 MC3  C42  H421  single  0.970  0.020  1.090
 MC3  C42  H422  single  0.970  0.020  1.090
 MC3  C43  C44   single  1.523  0.020  1.523
 MC3  C43  H431  single  0.970  0.020  1.090
 MC3  C43  H432  single  0.970  0.020  1.090
 MC3  C44  H441  single  0.970  0.020  1.090
 MC3  C44  H442  single  0.970  0.020  1.090
 MC3  C44  H443  single  0.970  0.020  1.090
 MC3  O1P  P     deloc   1.502  0.020  1.502
 MC3  O2P  P     deloc   1.497  0.020  1.497
 MC3  O3P  P     single  1.633  0.020  1.633
 MC3  O4P  P     single  1.649  0.020  1.649

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
 MC3  H12   C1   H11   106.71  3.000
 MC3  H12   C1   O3P   110.17  3.000
 MC3  H11   C1   O3P   113.07  3.000
 MC3  H12   C1   C2    109.69  3.000
 MC3  H11   C1   C2    107.22  3.000
 MC3  O3P   C1   C2    109.88  3.000
 MC3  H2    C2   O2    110.35  3.000
 MC3  H2    C2   C3    106.24  3.000
 MC3  O2    C2   C3    106.56  3.000
 MC3  H2    C2   C1    107.59  3.000
 MC3  O2    C2   C1    111.98  3.000
 MC3  C3    C2   C1    113.96  3.000
 MC3  H32   C3   H31   107.77  3.000
 MC3  H32   C3   O3    110.45  3.000
 MC3  H31   C3   O3    111.06  3.000
 MC3  H32   C3   C2    110.36  3.000
 MC3  H31   C3   C2    108.31  3.000
 MC3  O3    C3   C2    108.87  3.000
 MC3  H42   C4   H41   106.38  3.000
 MC3  H42   C4   O4P   109.82  3.000
 MC3  H41   C4   O4P   112.60  3.000
 MC3  H42   C4   C5    104.93  3.000
 MC3  H41   C4   C5    110.78  3.000
 MC3  O4P   C4   C5    111.89  3.000
 MC3  H52   C5   H51   107.85  3.000
 MC3  H52   C5   N     106.52  3.000
 MC3  H51   C5   N     106.12  3.000
 MC3  H52   C5   C4    110.85  3.000
 MC3  H51   C5   C4    107.65  3.000
 MC3  N     C5   C4    117.42  3.000
 MC3  H63   C6   H62   109.93  3.000
 MC3  H63   C6   H61   110.37  3.000
 MC3  H62   C6   H61   109.27  3.000
 MC3  H63   C6   N     109.62  3.000
 MC3  H62   C6   N     108.46  3.000
 MC3  H61   C6   N     109.17  3.000
 MC3  H73   C7   H72   109.61  3.000
 MC3  H73   C7   H71   109.90  3.000
 MC3  H72   C7   H71   109.69  3.000
 MC3  H73   C7   N     109.36  3.000
 MC3  H72   C7   N     109.03  3.000
 MC3  H71   C7   N     109.24  3.000
 MC3  H83   C8   H82   109.26  3.000
 MC3  H83   C8   H81   110.04  3.000
 MC3  H82   C8   H81   109.59  3.000
 MC3  H83   C8   N     109.04  3.000
 MC3  H82   C8   N     108.06  3.000
 MC3  H81   C8   N     110.82  3.000
 MC3  O11   C11  O3    123.41  3.000
 MC3  O11   C11  C12   125.64  3.000
 MC3  O3    C11  C12   110.94  3.000
 MC3  H122  C12  H121  105.65  3.000
 MC3  H122  C12  C13   111.26  3.000
 MC3  H121  C12  C13   110.33  3.000
 MC3  H122  C12  C11   106.51  3.000
 MC3  H121  C12  C11   108.35  3.000
 MC3  C13   C12  C11   114.30  3.000
 MC3  H132  C13  H131  106.53  3.000
 MC3  H132  C13  C14   109.47  3.000
 MC3  H131  C13  C14   109.30  3.000
 MC3  H132  C13  C12   109.84  3.000
 MC3  H131  C13  C12   109.98  3.000
 MC3  C14   C13  C12   111.59  3.000
 MC3  H142  C14  H141  106.16  3.000
 MC3  H142  C14  C15   109.13  3.000
 MC3  H141  C14  C15   109.20  3.000
 MC3  H142  C14  C13   109.39  3.000
 MC3  H141  C14  C13   109.59  3.000
 MC3  C15   C14  C13   113.13  3.000
 MC3  H152  C15  H151  106.13  3.000
 MC3  H152  C15  C16   109.42  3.000
 MC3  H151  C15  C16   109.44  3.000
 MC3  H152  C15  C14   109.24  3.000
 MC3  H151  C15  C14   109.29  3.000
 MC3  C16   C15  C14   113.09  3.000
 MC3  H162  C16  H161  106.05  3.000
 MC3  H162  C16  C17   109.28  3.000
 MC3  H161  C16  C17   109.29  3.000
 MC3  H162  C16  C15   109.36  3.000
 MC3  H161  C16  C15   109.35  3.000
 MC3  C17   C16  C15   113.25  3.000
 MC3  H172  C17  H171  106.05  3.000
 MC3  H172  C17  C18   109.36  3.000
 MC3  H171  C17  C18   109.37  3.000
 MC3  H172  C17  C16   109.24  3.000
 MC3  H171  C17  C16   109.29  3.000
 MC3  C18   C17  C16   113.27  3.000
 MC3  H182  C18  H181  106.05  3.000
 MC3  H182  C18  C19   109.25  3.000
 MC3  H181  C18  C19   109.30  3.000
 MC3  H182  C18  C17   109.36  3.000
 MC3  H181  C18  C17   109.37  3.000
 MC3  C19   C18  C17   113.26  3.000
 MC3  H192  C19  H191  106.04  3.000
 MC3  H192  C19  C20   109.36  3.000
 MC3  H191  C19  C20   109.36  3.000
 MC3  H192  C19  C18   109.24  3.000
 MC3  H191  C19  C18   109.28  3.000
 MC3  C20   C19  C18   113.30  3.000
 MC3  H202  C20  H201  106.04  3.000
 MC3  H202  C20  C21   109.24  3.000
 MC3  H201  C20  C21   109.30  3.000
 MC3  H202  C20  C19   109.36  3.000
 MC3  H201  C20  C19   109.37  3.000
 MC3  C21   C20  C19   113.27  3.000
 MC3  H212  C21  H211  106.04  3.000
 MC3  H212  C21  C22   109.35  3.000
 MC3  H211  C21  C22   109.38  3.000
 MC3  H212  C21  C20   109.25  3.000
 MC3  H211  C21  C20   109.27  3.000
 MC3  C22   C21  C20   113.29  3.000
 MC3  H222  C22  H221  106.02  3.000
 MC3  H222  C22  C23   109.16  3.000
 MC3  H221  C22  C23   109.27  3.000
 MC3  H222  C22  C21   109.41  3.000
 MC3  H221  C22  C21   109.38  3.000
 MC3  C23   C22  C21   113.34  3.000
 MC3  H232  C23  H231  106.03  3.000
 MC3  H232  C23  C24   109.52  3.000
 MC3  H231  C23  C24   109.73  3.000
 MC3  H232  C23  C22   109.26  3.000
 MC3  H231  C23  C22   109.22  3.000
 MC3  C24   C23  C22   112.85  3.000
 MC3  H243  C24  H242  107.51  3.000
 MC3  H243  C24  H241  107.55  3.000
 MC3  H242  C24  H241  107.61  3.000
 MC3  H243  C24  C23   111.03  3.000
 MC3  H242  C24  C23   111.26  3.000
 MC3  H241  C24  C23   111.68  3.000
 MC3  H322  C32  H321  105.45  3.000
 MC3  H322  C32  C33   110.41  3.000
 MC3  H321  C32  C33   110.54  3.000
 MC3  H322  C32  C31   107.65  3.000
 MC3  H321  C32  C31   108.16  3.000
 MC3  C33   C32  C31   114.22  3.000
 MC3  H332  C33  H331  106.56  3.000
 MC3  H332  C33  C34   109.36  3.000
 MC3  H331  C33  C34   109.49  3.000
 MC3  H332  C33  C32   109.93  3.000
 MC3  H331  C33  C32   109.97  3.000
 MC3  C34   C33  C32   111.41  3.000
 MC3  H342  C34  H341  106.10  3.000
 MC3  H342  C34  C35   109.35  3.000
 MC3  H341  C34  C35   109.28  3.000
 MC3  H342  C34  C33   109.36  3.000
 MC3  H341  C34  C33   109.23  3.000
 MC3  C35   C34  C33   113.27  3.000
 MC3  H352  C35  H351  106.17  3.000
 MC3  H352  C35  C36   109.33  3.000
 MC3  H351  C35  C36   109.39  3.000
 MC3  H352  C35  C34   109.51  3.000
 MC3  H351  C35  C34   109.45  3.000
 MC3  C36   C35  C34   112.78  3.000
 MC3  H362  C36  H361  106.04  3.000
 MC3  H362  C36  C37   109.32  3.000
 MC3  H361  C36  C37   109.30  3.000
 MC3  H362  C36  C35   109.22  3.000
 MC3  H361  C36  C35   109.13  3.000
 MC3  C37   C36  C35   113.55  3.000
 MC3  H372  C37  H371  106.10  3.000
 MC3  H372  C37  C38   109.32  3.000
 MC3  H371  C37  C38   109.33  3.000
 MC3  H372  C37  C36   109.50  3.000
 MC3  H371  C37  C36   109.39  3.000
 MC3  C38   C37  C36   112.97  3.000
 MC3  H382  C38  H381  106.02  3.000
 MC3  H382  C38  C39   109.33  3.000
 MC3  H381  C38  C39   109.32  3.000
 MC3  H382  C38  C37   109.22  3.000
 MC3  H381  C38  C37   109.17  3.000
 MC3  C39   C38  C37   113.51  3.000
 MC3  H392  C39  H391  106.07  3.000
 MC3  H392  C39  C40   109.32  3.000
 MC3  H391  C39  C40   109.29  3.000
 MC3  H392  C39  C38   109.48  3.000
 MC3  H391  C39  C38   109.36  3.000
 MC3  C40   C39  C38   113.07  3.000
 MC3  H402  C40  H401  106.02  3.000
 MC3  H402  C40  C41   109.34  3.000
 MC3  H401  C40  C41   109.33  3.000
 MC3  H402  C40  C39   109.23  3.000
 MC3  H401  C40  C39   109.21  3.000
 MC3  C41   C40  C39   113.44  3.000
 MC3  H412  C41  H411  106.05  3.000
 MC3  H412  C41  C42   109.35  3.000
 MC3  H411  C41  C42   109.26  3.000
 MC3  H412  C41  C40   109.45  3.000
 MC3  H411  C41  C40   109.35  3.000
 MC3  C42   C41  C40   113.14  3.000
 MC3  H422  C42  H421  106.00  3.000
 MC3  H422  C42  C43   109.32  3.000
 MC3  H421  C42  C43   109.25  3.000
 MC3  H422  C42  C41   109.27  3.000
 MC3  H421  C42  C41   109.29  3.000
 MC3  C43   C42  C41   113.45  3.000
 MC3  H432  C43  H431  106.05  3.000
 MC3  H432  C43  C44   109.68  3.000
 MC3  H431  C43  C44   109.49  3.000
 MC3  H432  C43  C42   109.31  3.000
 MC3  H431  C43  C42   109.32  3.000
 MC3  C44   C43  C42   112.76  3.000
 MC3  H443  C44  H442  107.48  3.000
 MC3  H443  C44  H441  107.64  3.000
 MC3  H442  C44  H441  107.65  3.000
 MC3  H443  C44  C43   110.98  3.000
 MC3  H442  C44  C43   111.17  3.000
 MC3  H441  C44  C43   111.71  3.000
 MC3  C8    N    C7    107.97  3.000
 MC3  C8    N    C6    109.46  3.000
 MC3  C7    N    C6    108.80  3.000
 MC3  C8    N    C5    112.25  3.000
 MC3  C7    N    C5    107.09  3.000
 MC3  C6    N    C5    111.15  3.000
 MC3  C31   O2   C2    119.80  3.000
 MC3  C11   O3   C3    118.54  3.000
 MC3  P     O3P  C1    119.35  3.000
 MC3  P     O4P  C4    120.42  3.000
 MC3  O4P   P    O3P    93.26  3.000
 MC3  O4P   P    O2P   110.53  3.000
 MC3  O3P   P    O2P   110.01  3.000
 MC3  O4P   P    O1P   109.02  3.000
 MC3  O3P   P    O1P   111.15  3.000
 MC3  O2P   P    O1P   119.69  3.000
 MC3  O31   C31  O2    123.70  3.000
 MC3  O31   C31  C32   125.47  3.000
 MC3  O2    C31  C32   110.83  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
 MC3  Var_01  O1P   P    O3P  C1    -93.45  30.0  3
 MC3  Var_02  C32   C31  O2   C2   -177.42  30.0  1
 MC3  Var_03  C12   C11  O3   C3    174.78  30.0  2
 MC3  Var_04  C6    N    C5   C4     50.15  30.0  3
 MC3  Var_05  C14   C13  C12  C11   177.84  30.0  3
 MC3  Var_06  C15   C14  C13  C12   178.75  30.0  3
 MC3  Var_07  O3    C11  C12  C13   177.98  30.0  2
 MC3  Var_08  C16   C15  C14  C13   179.81  30.0  3
 MC3  Var_09  C17   C16  C15  C14  -179.97  30.0  3
 MC3  Var_10  C18   C17  C16  C15   179.99  30.0  3
 MC3  Var_11  C19   C18  C17  C16   179.98  30.0  3
 MC3  Var_12  C20   C19  C18  C17   179.99  30.0  3
 MC3  Var_13  C21   C20  C19  C18  -179.88  30.0  3
 MC3  Var_14  C22   C21  C20  C19  -179.93  30.0  3
 MC3  Var_15  C23   C22  C21  C20  -179.65  30.0  3
 MC3  Var_16  C24   C23  C22  C21  -179.68  30.0  3
 MC3  Var_17  C34   C33  C32  C31   179.01  30.0  3
 MC3  Var_18  C35   C34  C33  C32   179.97  30.0  3
 MC3  Var_19  O2    C31  C32  C33  -175.52  30.0  1
 MC3  Var_20  C36   C35  C34  C33   179.11  30.0  3
 MC3  Var_21  C37   C36  C35  C34   179.67  30.0  3
 MC3  Var_22  C38   C37  C36  C35   179.49  30.0  3
 MC3  Var_23  C39   C38  C37  C36   179.55  30.0  3
 MC3  Var_24  C40   C39  C38  C37   179.83  30.0  3
 MC3  Var_25  C41   C40  C39  C38   179.59  30.0  3
 MC3  Var_26  C42   C41  C40  C39  -179.86  30.0  3
 MC3  Var_27  C43   C42  C41  C40   179.81  30.0  3
 MC3  Var_28  C44   C43  C42  C41  -179.62  30.0  3
 MC3  Var_29  O4P   C4   C5   N      70.18  30.0  1
 MC3  Var_30  H61   C6   N    C5     51.93  30.0  3
 MC3  Var_31  H71   C7   N    C5     58.33  30.0  3
 MC3  Var_32  H81   C8   N    C5     69.01  30.0  3
 MC3  Var_33  H31   C3   O3   C11   -44.99  30.0  1
 MC3  Var_34  H241  C24  C23  C22  -179.49  30.0  3
 MC3  Var_35  H441  C44  C43  C42   179.77  30.0  3
 MC3  Var_36  H11   C1   O3P  P      32.67  30.0  1

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
 MC3  chir_01  C2  C1  C3  O2  negativ

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
 MC3  plan-1  C11  0.020
 MC3  plan-1  C12  0.020
 MC3  plan-1  O3   0.020
 MC3  plan-1  O11  0.020
 MC3  plan-2  C32  0.020
 MC3  plan-2  O2   0.020
 MC3  plan-2  O31  0.020
 MC3  plan-2  C31  0.020

