# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 15:49:28 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/p/PC1.cif
#   Ligand name: (2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
#
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
PC1        PC1 '(2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate' ligand 142 54 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_PC1
#
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
PC1         O12    O   OP    -1  -0.782   -5.1836    9.9790  -10.1571
PC1         P      P   P      0   1.378   -6.5705   10.5298  -10.1485
PC1         O14    O   O      0  -0.782   -6.9432   11.8415  -10.7534
PC1         O13    O   O2     0  -0.621   -7.6061    9.4400  -10.8343
PC1         C11    C   CH2    0  -0.171   -7.4403    8.0690  -10.5629
PC1         C12    C   CH2    0  -0.355   -8.8304    7.4701  -10.7235
PC1         N      N   NT     1  -0.384   -8.9093    5.9811  -10.5639
PC1         C13    C   CH3    0  -0.570   -8.3964    5.5539   -9.2326
PC1         C14    C   CH3    0  -0.543  -10.3446    5.5914  -10.6712
PC1         C15    C   CH3    0  -0.555   -8.1449    5.2871  -11.6385
PC1         O11    O   O2     0  -0.621   -7.0503   10.4680   -8.5789
PC1         C1     C   CH2    0  -0.191   -8.2816   11.0475   -8.2043
PC1         C2     C   CH1    0  -0.062   -8.6711   10.5429   -6.8287
PC1         O21    O   O2     0  -0.466   -7.6850   10.8818   -5.8496
PC1         C21    C   C      0   0.612   -7.7411   12.0718   -5.2550
PC1         O22    O   O      0  -0.449   -8.5427   12.9230   -5.5452
PC1         C22    C   CH2    0  -0.584   -6.6988   12.1888   -4.1773
PC1         C23    C   CH2    0  -0.418   -6.5213   13.6003   -3.6406
PC1         C24    C   CH2    0  -0.415   -5.4924   13.6489   -2.5179
PC1         C25    C   CH2    0  -0.412   -5.2488   15.0561   -1.9875
PC1         C26    C   CH2    0  -0.411   -4.2300   15.0945   -0.8552
PC1         C27    C   CH2    0  -0.412   -3.9425   16.5000   -0.3418
PC1         C28    C   CH2    0  -0.411   -2.9203   16.5246    0.7881
PC1         C29    C   CH2    0  -0.411   -2.5993   17.9275    1.2885
PC1         C2A    C   CH2    0  -0.411   -1.5696   17.9412    2.4117
PC1         C2B    C   CH2    0  -0.411   -1.2230   19.3417    2.9014
PC1         C2C    C   CH2    0  -0.411   -0.1850   19.3475    4.0171
PC1         C2D    C   CH2    0  -0.411    0.1811   20.7463    4.4973
PC1         C2E    C   CH2    0  -0.411    1.2266   20.7473    5.6058
PC1         C2F    C   CH2    0  -0.411    1.6069   22.1450    6.0778
PC1         C2G    C   CH2    0  -0.405    2.6582   22.1434    7.1807
PC1         C2H    C   CH2    0  -0.420    3.0480   23.5404    7.6477
PC1         C2I    C   CH3    0  -0.662    4.1026   23.5270    8.7457
PC1         C3     C   CH2    0  -0.176   -8.7976    9.0349   -6.7976
PC1         O31    O   O2     0  -0.457   -9.2633    8.6788   -5.4999
PC1         C31    C   C      0   0.613   -9.3748    7.3875   -5.2033
PC1         O32    O   O      0  -0.445   -9.1477    6.5058   -5.9936
PC1         C32    C   CH2    0  -0.583   -9.8213    7.1867   -3.7823
PC1         C33    C   CH2    0  -0.419   -9.5515    5.7879   -3.2476
PC1         C34    C   CH2    0  -0.416   -9.9323    5.6707   -1.7773
PC1         C35    C   CH2    0  -0.413   -9.6158    4.3068   -1.1773
PC1         C36    C   CH2    0  -0.411   -9.9423    4.2296    0.3088
PC1         C37    C   CH2    0  -0.412   -9.5953    2.8890    0.9440
PC1         C38    C   CH2    0  -0.411   -9.8939    2.8475    2.4375
PC1         C39    C   CH2    0  -0.412   -9.5397    1.5202    3.0960
PC1         C3A    C   CH2    0  -0.411   -9.8252    1.5051    4.5926
PC1         C3B    C   CH2    0  -0.412   -9.4765    0.1850    5.2682
PC1         C3C    C   CH2    0  -0.411   -9.7554    0.1902    6.7661
PC1         C3D    C   CH2    0  -0.412   -9.4168   -1.1253    7.4554
PC1         C3E    C   CH2    0  -0.411   -9.6908   -1.1024    8.9543
PC1         C3F    C   CH2    0  -0.412   -9.3595   -2.4163    9.6512
PC1         C3G    C   CH2    0  -0.406   -9.6319   -2.3820   11.1505
PC1         C3H    C   CH2    0  -0.419   -9.3027   -3.6929   11.8549
PC1         C3I    C   CH3    0  -0.661   -9.5799   -3.6423   13.3521
PC1        H111    H   HCH2   0   0.228   -7.0596    7.8922   -9.5528
PC1        H112    H   HCH2   0   0.246   -6.7265    7.6230  -11.2606
PC1        H121    H   HCH2   0   0.314   -9.2233    7.6981  -11.7143
PC1        H122    H   HCH2   0   0.295   -9.5067    7.9024   -9.9845
PC1        H131    H   HCH3   0   0.292   -8.9109    6.1006   -8.4472
PC1        H132    H   HCH3   0   0.305   -8.5807    4.4899   -9.1145
PC1        H133    H   HCH3   0   0.297   -7.3281    5.7372   -9.1695
PC1        H141    H   HCH3   0   0.298  -10.4275    4.5132  -10.5674
PC1        H142    H   HCH3   0   0.294  -10.9077    6.0791   -9.8797
PC1        H143    H   HCH3   0   0.299  -10.7292    5.8992  -11.6401
PC1        H151    H   HCH3   0   0.299   -8.4913    5.6379  -12.6068
PC1        H152    H   HCH3   0   0.297   -7.0837    5.4871  -11.5296
PC1        H153    H   HCH3   0   0.301   -8.3131    4.2173  -11.5515
PC1         H11    H   HCH2   0   0.247   -8.2149   12.1383   -8.1930
PC1         H12    H   HCH2   0   0.229   -9.0914   10.7849   -8.8953
PC1         H2     H   HCH1   0   0.270   -9.6335   10.9938   -6.5691
PC1        H221    H   HCH2   0   0.270   -5.7514   11.7987   -4.5593
PC1        H222    H   HCH2   0   0.276   -6.9899   11.5086   -3.3683
PC1        H231    H   HCH2   0   0.225   -6.2094   14.2647   -4.4516
PC1        H232    H   HCH2   0   0.225   -7.4771   13.9837   -3.2757
PC1        H241    H   HCH2   0   0.212   -4.5448   13.2295   -2.8729
PC1        H242    H   HCH2   0   0.212   -5.8208   13.0028   -1.6961
PC1        H251    H   HCH2   0   0.208   -4.9061   15.6967   -2.8078
PC1        H252    H   HCH2   0   0.209   -6.1952   15.4853   -1.6414
PC1        H261    H   HCH2   0   0.207   -4.5856   14.4717   -0.0266
PC1        H262    H   HCH2   0   0.206   -3.2946   14.6378   -1.1967
PC1        H271    H   HCH2   0   0.206   -4.8750   16.9619    0.0006
PC1        H272    H   HCH2   0   0.206   -3.5829   17.1206   -1.1704
PC1        H281    H   HCH2   0   0.206   -3.2879   15.9173    1.6230
PC1        H282    H   HCH2   0   0.206   -1.9966   16.0432    0.4482
PC1        H291    H   HCH2   0   0.206   -3.5198   18.4116    1.6330
PC1        H292    H   HCH2   0   0.205   -2.2325   18.5341    0.4528
PC1        H2A1    H   HCH2   0   0.206   -1.9418   17.3449    3.2525
PC1        H2A2    H   HCH2   0   0.205   -0.6562   17.4424    2.0689
PC1        H2B1    H   HCH2   0   0.205   -0.8534   19.9378    2.0594
PC1        H2B2    H   HCH2   0   0.206   -2.1335   19.8418    3.2496
PC1        H2C1    H   HCH2   0   0.205    0.7199   18.8362    3.6702
PC1        H2C2    H   HCH2   0   0.206   -0.5583   18.7598    4.8633
PC1        H2D1    H   HCH2   0   0.205    0.5513   21.3342    3.6497
PC1        H2D2    H   HCH2   0   0.206   -0.7214   21.2583    4.8491
PC1        H2E1    H   HCH2   0   0.206    0.8539   20.1660    6.4568
PC1        H2E2    H   HCH2   0   0.205    2.1250   20.2270    5.2552
PC1        H2F1    H   HCH2   0   0.205    1.9765   22.7265    5.2257
PC1        H2F2    H   HCH2   0   0.206    0.7102   22.6654    6.4324
PC1        H2G1    H   HCH2   0   0.205    2.2874   21.5666    8.0356
PC1        H2G2    H   HCH2   0   0.205    3.5527   21.6179    6.8275
PC1        H2H1    H   HCH2   0   0.210    2.1560   24.0651    8.0043
PC1        H2H2    H   HCH2   0   0.210    3.4162   24.1174    6.7935
PC1        H2I1    H   HCH3   0   0.225    4.3659   24.5369    9.0625
PC1        H2I2    H   HCH3   0   0.215    5.0183   23.0379    8.4083
PC1        H2I3    H   HCH3   0   0.215    3.7494   22.9875    9.6265
PC1         H31    H   HCH2   0   0.251   -7.8400    8.5530   -7.0044
PC1         H32    H   HCH2   0   0.239   -9.5141    8.7222   -7.5624
PC1        H321    H   HCH2   0   0.281  -10.8934    7.4105   -3.7379
PC1        H322    H   HCH2   0   0.266   -9.3376    7.9383   -3.1535
PC1        H331    H   HCH2   0   0.227  -10.1030    5.0485   -3.8330
PC1        H332    H   HCH2   0   0.225   -8.4907    5.5487   -3.3651
PC1        H341    H   HCH2   0   0.214  -11.0000    5.8843   -1.6567
PC1        H342    H   HCH2   0   0.211   -9.4036    6.4428   -1.2075
PC1        H351    H   HCH2   0   0.209  -10.1684    3.5291   -1.7154
PC1        H352    H   HCH2   0   0.208   -8.5536    4.0832   -1.3256
PC1        H361    H   HCH2   0   0.206   -9.4037    5.0260    0.8346
PC1        H362    H   HCH2   0   0.208  -11.0077    4.4377    0.4576
PC1        H371    H   HCH2   0   0.206   -8.5335    2.6731    0.7814
PC1        H372    H   HCH2   0   0.207  -10.1478    2.0890    0.4387
PC1        H381    H   HCH2   0   0.206   -9.3455    3.6549    2.9358
PC1        H382    H   HCH2   0   0.206  -10.9563    3.0611    2.5997
PC1        H391    H   HCH2   0   0.206   -8.4795    1.3007    2.9276
PC1        H392    H   HCH2   0   0.206  -10.0966    0.7111    2.6105
PC1        H3A1    H   HCH2   0   0.206   -9.2671    2.3161    5.0741
PC1        H3A2    H   HCH2   0   0.206  -10.8847    1.7294    4.7598
PC1        H3B1    H   HCH2   0   0.206  -10.0408   -0.6267    4.7954
PC1        H3B2    H   HCH2   0   0.206   -8.4186   -0.0444    5.0979
PC1        H3C1    H   HCH2   0   0.206  -10.8120    0.4268    6.9352
PC1        H3C2    H   HCH2   0   0.206   -9.1877    1.0013    7.2362
PC1        H3D1    H   HCH2   0   0.206   -9.9904   -1.9366    6.9925
PC1        H3D2    H   HCH2   0   0.206   -8.3620   -1.3669    7.2827
PC1        H3E1    H   HCH2   0   0.206   -9.1138   -0.2920    9.4139
PC1        H3E2    H   HCH2   0   0.206  -10.7450   -0.8561    9.1238
PC1        H3F1    H   HCH2   0   0.206   -9.9390   -3.2267    9.1943
PC1        H3F2    H   HCH2   0   0.206   -8.3061   -2.6649    9.4796
PC1        H3G1    H   HCH2   0   0.205   -9.0523   -1.5707   11.6053
PC1        H3G2    H   HCH2   0   0.205  -10.6854   -2.1328   11.3207
PC1        H3H1    H   HCH2   0   0.210   -8.2500   -3.9404   11.6848
PC1        H3H2    H   HCH2   0   0.210   -9.8810   -4.5030   11.3993
PC1        H3I1    H   HCH3   0   0.225   -9.3405   -4.5892   13.8386
PC1        H3I2    H   HCH3   0   0.215  -10.6311   -3.4231   13.5488
PC1        H3I3    H   HCH3   0   0.215   -8.9864   -2.8620   13.8328
#
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
PC1   O12     P     deloc         1.492 0.020     1.492
PC1   P       O14   deloc         1.492 0.020     1.492
PC1   P       O13   single        1.652 0.020     1.652
PC1   P       O11   single        1.642 0.020     1.642
PC1   O13     C11   single        1.407 0.020     1.407
PC1   C11     C12   single        1.522 0.020     1.522
PC1   C11    H111   single        0.970 0.020     1.090
PC1   C11    H112   single        0.970 0.020     1.090
PC1   C12     N     single        1.500 0.020     1.500
PC1   C12    H121   single        0.970 0.020     1.090
PC1   C12    H122   single        0.970 0.020     1.090
PC1   N       C13   single        1.489 0.020     1.489
PC1   N       C14   single        1.491 0.020     1.491
PC1   N       C15   single        1.490 0.020     1.490
PC1   C13    H131   single        0.970 0.020     1.090
PC1   C13    H132   single        0.970 0.020     1.090
PC1   C13    H133   single        0.970 0.020     1.090
PC1   C14    H141   single        0.970 0.020     1.090
PC1   C14    H142   single        0.970 0.020     1.090
PC1   C14    H143   single        0.970 0.020     1.090
PC1   C15    H151   single        0.970 0.020     1.090
PC1   C15    H152   single        0.970 0.020     1.090
PC1   C15    H153   single        0.970 0.020     1.090
PC1   O11     C1    single        1.411 0.020     1.411
PC1   C1      C2    single        1.516 0.020     1.516
PC1   C1      H11   single        0.970 0.020     1.090
PC1   C1      H12   single        0.970 0.020     1.090
PC1   C2      O21   single        1.430 0.020     1.430
PC1   C2      C3    single        1.514 0.020     1.514
PC1   C2      H2    single        0.970 0.020     1.090
PC1   O21     C21   single        1.331 0.020     1.331
PC1   C21     O22   double        1.205 0.020     1.205
PC1   C21     C22   single        1.504 0.020     1.504
PC1   C22     C23   single        1.520 0.020     1.520
PC1   C22    H221   single        0.970 0.020     1.090
PC1   C22    H222   single        0.970 0.020     1.090
PC1   C23     C24   single        1.524 0.020     1.524
PC1   C23    H231   single        0.970 0.020     1.090
PC1   C23    H232   single        0.970 0.020     1.090
PC1   C24     C25   single        1.523 0.020     1.523
PC1   C24    H241   single        0.970 0.020     1.090
PC1   C24    H242   single        0.970 0.020     1.090
PC1   C25     C26   single        1.524 0.020     1.524
PC1   C25    H251   single        0.970 0.020     1.090
PC1   C25    H252   single        0.970 0.020     1.090
PC1   C26     C27   single        1.524 0.020     1.524
PC1   C26    H261   single        0.970 0.020     1.090
PC1   C26    H262   single        0.970 0.020     1.090
PC1   C27     C28   single        1.524 0.020     1.524
PC1   C27    H271   single        0.970 0.020     1.090
PC1   C27    H272   single        0.970 0.020     1.090
PC1   C28     C29   single        1.524 0.020     1.524
PC1   C28    H281   single        0.970 0.020     1.090
PC1   C28    H282   single        0.970 0.020     1.090
PC1   C29     C2A   single        1.524 0.020     1.524
PC1   C29    H291   single        0.970 0.020     1.090
PC1   C29    H292   single        0.970 0.020     1.090
PC1   C2A     C2B   single        1.524 0.020     1.524
PC1   C2A    H2A1   single        0.970 0.020     1.090
PC1   C2A    H2A2   single        0.970 0.020     1.090
PC1   C2B     C2C   single        1.524 0.020     1.524
PC1   C2B    H2B1   single        0.970 0.020     1.090
PC1   C2B    H2B2   single        0.970 0.020     1.090
PC1   C2C     C2D   single        1.524 0.020     1.524
PC1   C2C    H2C1   single        0.970 0.020     1.090
PC1   C2C    H2C2   single        0.970 0.020     1.090
PC1   C2D     C2E   single        1.524 0.020     1.524
PC1   C2D    H2D1   single        0.970 0.020     1.090
PC1   C2D    H2D2   single        0.970 0.020     1.090
PC1   C2E     C2F   single        1.524 0.020     1.524
PC1   C2E    H2E1   single        0.970 0.020     1.090
PC1   C2E    H2E2   single        0.970 0.020     1.090
PC1   C2F     C2G   single        1.524 0.020     1.524
PC1   C2F    H2F1   single        0.970 0.020     1.090
PC1   C2F    H2F2   single        0.970 0.020     1.090
PC1   C2G     C2H   single        1.524 0.020     1.524
PC1   C2G    H2G1   single        0.970 0.020     1.090
PC1   C2G    H2G2   single        0.970 0.020     1.090
PC1   C2H     C2I   single        1.522 0.020     1.522
PC1   C2H    H2H1   single        0.970 0.020     1.090
PC1   C2H    H2H2   single        0.970 0.020     1.090
PC1   C2I    H2I1   single        0.970 0.020     1.090
PC1   C2I    H2I2   single        0.970 0.020     1.090
PC1   C2I    H2I3   single        0.970 0.020     1.090
PC1   C3      O31   single        1.424 0.020     1.424
PC1   C3      H31   single        0.970 0.020     1.090
PC1   C3      H32   single        0.970 0.020     1.090
PC1   O31     C31   single        1.330 0.020     1.330
PC1   C31     O32   double        1.206 0.020     1.206
PC1   C31     C32   single        1.503 0.020     1.503
PC1   C32     C33   single        1.522 0.020     1.522
PC1   C32    H321   single        0.970 0.020     1.090
PC1   C32    H322   single        0.970 0.020     1.090
PC1   C33     C34   single        1.523 0.020     1.523
PC1   C33    H331   single        0.970 0.020     1.090
PC1   C33    H332   single        0.970 0.020     1.090
PC1   C34     C35   single        1.523 0.020     1.523
PC1   C34    H341   single        0.970 0.020     1.090
PC1   C34    H342   single        0.970 0.020     1.090
PC1   C35     C36   single        1.524 0.020     1.524
PC1   C35    H351   single        0.970 0.020     1.090
PC1   C35    H352   single        0.970 0.020     1.090
PC1   C36     C37   single        1.523 0.020     1.523
PC1   C36    H361   single        0.970 0.020     1.090
PC1   C36    H362   single        0.970 0.020     1.090
PC1   C37     C38   single        1.524 0.020     1.524
PC1   C37    H371   single        0.970 0.020     1.090
PC1   C37    H372   single        0.970 0.020     1.090
PC1   C38     C39   single        1.523 0.020     1.523
PC1   C38    H381   single        0.970 0.020     1.090
PC1   C38    H382   single        0.970 0.020     1.090
PC1   C39     C3A   single        1.524 0.020     1.524
PC1   C39    H391   single        0.970 0.020     1.090
PC1   C39    H392   single        0.970 0.020     1.090
PC1   C3A     C3B   single        1.523 0.020     1.523
PC1   C3A    H3A1   single        0.970 0.020     1.090
PC1   C3A    H3A2   single        0.970 0.020     1.090
PC1   C3B     C3C   single        1.524 0.020     1.524
PC1   C3B    H3B1   single        0.970 0.020     1.090
PC1   C3B    H3B2   single        0.970 0.020     1.090
PC1   C3C     C3D   single        1.523 0.020     1.523
PC1   C3C    H3C1   single        0.970 0.020     1.090
PC1   C3C    H3C2   single        0.970 0.020     1.090
PC1   C3D     C3E   single        1.524 0.020     1.524
PC1   C3D    H3D1   single        0.970 0.020     1.090
PC1   C3D    H3D2   single        0.970 0.020     1.090
PC1   C3E     C3F   single        1.524 0.020     1.524
PC1   C3E    H3E1   single        0.970 0.020     1.090
PC1   C3E    H3E2   single        0.970 0.020     1.090
PC1   C3F     C3G   single        1.524 0.020     1.524
PC1   C3F    H3F1   single        0.970 0.020     1.090
PC1   C3F    H3F2   single        0.970 0.020     1.090
PC1   C3G     C3H   single        1.524 0.020     1.524
PC1   C3G    H3G1   single        0.970 0.020     1.090
PC1   C3G    H3G2   single        0.970 0.020     1.090
PC1   C3H     C3I   single        1.523 0.020     1.523
PC1   C3H    H3H1   single        0.970 0.020     1.090
PC1   C3H    H3H2   single        0.970 0.020     1.090
PC1   C3I    H3I1   single        0.970 0.020     1.090
PC1   C3I    H3I2   single        0.970 0.020     1.090
PC1   C3I    H3I3   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
PC1   O11     P       O13         100.88 3.000
PC1   O11     P       O14         110.34 3.000
PC1   O13     P       O14         104.78 3.000
PC1   O11     P       O12         105.25 3.000
PC1   O13     P       O12         109.67 3.000
PC1   O14     P       O12         123.67 3.000
PC1   C11     O13     P           119.25 3.000
PC1  H112     C11    H111         107.23 3.000
PC1  H112     C11     C12         111.62 3.000
PC1  H111     C11     C12         110.59 3.000
PC1  H112     C11     O13         110.56 3.000
PC1  H111     C11     O13         112.12 3.000
PC1   C12     C11     O13         104.79 3.000
PC1  H122     C12    H121         108.02 3.000
PC1  H122     C12     N           106.78 3.000
PC1  H121     C12     N           106.59 3.000
PC1  H122     C12     C11         109.80 3.000
PC1  H121     C12     C11         110.05 3.000
PC1   N       C12     C11         115.31 3.000
PC1   C15     N       C14         108.67 3.000
PC1   C15     N       C13         109.53 3.000
PC1   C14     N       C13         108.72 3.000
PC1   C15     N       C12         111.02 3.000
PC1   C14     N       C12         107.61 3.000
PC1   C13     N       C12         111.21 3.000
PC1  H133     C13    H132         109.02 3.000
PC1  H133     C13    H131         109.81 3.000
PC1  H132     C13    H131         109.51 3.000
PC1  H133     C13     N           110.02 3.000
PC1  H132     C13     N           108.65 3.000
PC1  H131     C13     N           109.80 3.000
PC1  H143     C14    H142         109.80 3.000
PC1  H143     C14    H141         109.83 3.000
PC1  H142     C14    H141         109.65 3.000
PC1  H143     C14     N           109.31 3.000
PC1  H142     C14     N           109.21 3.000
PC1  H141     C14     N           109.02 3.000
PC1  H153     C15    H152         108.95 3.000
PC1  H153     C15    H151         109.87 3.000
PC1  H152     C15    H151         109.98 3.000
PC1  H153     C15     N           108.75 3.000
PC1  H152     C15     N           110.08 3.000
PC1  H151     C15     N           109.19 3.000
PC1   C1      O11     P           119.54 3.000
PC1   H12     C1      H11         106.90 3.000
PC1   H12     C1      C2          107.60 3.000
PC1   H11     C1      C2          109.78 3.000
PC1   H12     C1      O11         112.25 3.000
PC1   H11     C1      O11         111.06 3.000
PC1   C2      C1      O11         109.16 3.000
PC1   H2      C2      C3          109.40 3.000
PC1   H2      C2      O21         110.27 3.000
PC1   C3      C2      O21         106.24 3.000
PC1   H2      C2      C1          107.71 3.000
PC1   C3      C2      C1          111.82 3.000
PC1   O21     C2      C1          111.41 3.000
PC1   C21     O21     C2          119.24 3.000
PC1   C22     C21     O22         125.37 3.000
PC1   C22     C21     O21         111.12 3.000
PC1   O22     C21     O21         123.50 3.000
PC1  H222     C22    H221         105.46 3.000
PC1  H222     C22     C23         110.27 3.000
PC1  H221     C22     C23         110.69 3.000
PC1  H222     C22     C21         107.25 3.000
PC1  H221     C22     C21         108.81 3.000
PC1   C23     C22     C21         113.96 3.000
PC1  H232     C23    H231         106.50 3.000
PC1  H232     C23     C24         109.48 3.000
PC1  H231     C23     C24         109.54 3.000
PC1  H232     C23     C22         109.97 3.000
PC1  H231     C23     C22         109.60 3.000
PC1   C24     C23     C22         111.63 3.000
PC1  H242     C24    H241         106.06 3.000
PC1  H242     C24     C25         109.36 3.000
PC1  H241     C24     C25         109.16 3.000
PC1  H242     C24     C23         109.36 3.000
PC1  H241     C24     C23         109.46 3.000
PC1   C25     C24     C23         113.20 3.000
PC1  H252     C25    H251         106.12 3.000
PC1  H252     C25     C26         109.45 3.000
PC1  H251     C25     C26         109.42 3.000
PC1  H252     C25     C24         109.50 3.000
PC1  H251     C25     C24         109.23 3.000
PC1   C26     C25     C24         112.89 3.000
PC1  H262     C26    H261         106.01 3.000
PC1  H262     C26     C27         109.18 3.000
PC1  H261     C26     C27         109.31 3.000
PC1  H262     C26     C25         109.19 3.000
PC1  H261     C26     C25         109.31 3.000
PC1   C27     C26     C25         113.57 3.000
PC1  H272     C27    H271         106.07 3.000
PC1  H272     C27     C28         109.35 3.000
PC1  H271     C27     C28         109.42 3.000
PC1  H272     C27     C26         109.24 3.000
PC1  H271     C27     C26         109.49 3.000
PC1   C28     C27     C26         113.03 3.000
PC1  H282     C28    H281         106.00 3.000
PC1  H282     C28     C29         109.20 3.000
PC1  H281     C28     C29         109.31 3.000
PC1  H282     C28     C27         109.17 3.000
PC1  H281     C28     C27         109.33 3.000
PC1   C29     C28     C27         113.56 3.000
PC1  H292     C29    H291         106.05 3.000
PC1  H292     C29     C2A         109.33 3.000
PC1  H291     C29     C2A         109.39 3.000
PC1  H292     C29     C28         109.25 3.000
PC1  H291     C29     C28         109.46 3.000
PC1   C2A     C29     C28         113.12 3.000
PC1  H2A2     C2A    H2A1         105.99 3.000
PC1  H2A2     C2A     C2B         109.23 3.000
PC1  H2A1     C2A     C2B         109.32 3.000
PC1  H2A2     C2A     C29         109.18 3.000
PC1  H2A1     C2A     C29         109.34 3.000
PC1   C2B     C2A     C29         113.51 3.000
PC1  H2B2     C2B    H2B1         106.03 3.000
PC1  H2B2     C2B     C2C         109.37 3.000
PC1  H2B1     C2B     C2C         109.31 3.000
PC1  H2B2     C2B     C2A         109.43 3.000
PC1  H2B1     C2B     C2A         109.26 3.000
PC1   C2C     C2B     C2A         113.19 3.000
PC1  H2C2     C2C    H2C1         105.99 3.000
PC1  H2C2     C2C     C2D         109.32 3.000
PC1  H2C1     C2C     C2D         109.25 3.000
PC1  H2C2     C2C     C2B         109.35 3.000
PC1  H2C1     C2C     C2B         109.21 3.000
PC1   C2D     C2C     C2B         113.45 3.000
PC1  H2D2     C2D    H2D1         106.02 3.000
PC1  H2D2     C2D     C2E         109.35 3.000
PC1  H2D1     C2D     C2E         109.30 3.000
PC1  H2D2     C2D     C2C         109.41 3.000
PC1  H2D1     C2D     C2C         109.26 3.000
PC1   C2E     C2D     C2C         113.25 3.000
PC1  H2E2     C2E    H2E1         105.99 3.000
PC1  H2E2     C2E     C2F         109.27 3.000
PC1  H2E1     C2E     C2F         109.33 3.000
PC1  H2E2     C2E     C2D         109.24 3.000
PC1  H2E1     C2E     C2D         109.34 3.000
PC1   C2F     C2E     C2D         113.41 3.000
PC1  H2F2     C2F    H2F1         106.00 3.000
PC1  H2F2     C2F     C2G         109.32 3.000
PC1  H2F1     C2F     C2G         109.31 3.000
PC1  H2F2     C2F     C2E         109.37 3.000
PC1  H2F1     C2F     C2E         109.28 3.000
PC1   C2G     C2F     C2E         113.30 3.000
PC1  H2G2     C2G    H2G1         105.97 3.000
PC1  H2G2     C2G     C2H         109.24 3.000
PC1  H2G1     C2G     C2H         109.27 3.000
PC1  H2G2     C2G     C2F         109.29 3.000
PC1  H2G1     C2G     C2F         109.38 3.000
PC1   C2H     C2G     C2F         113.42 3.000
PC1  H2H2     C2H    H2H1         106.00 3.000
PC1  H2H2     C2H     C2I         109.54 3.000
PC1  H2H1     C2H     C2I         109.50 3.000
PC1  H2H2     C2H     C2G         109.28 3.000
PC1  H2H1     C2H     C2G         109.32 3.000
PC1   C2I     C2H     C2G         112.97 3.000
PC1  H2I3     C2I    H2I2         107.42 3.000
PC1  H2I3     C2I    H2I1         107.54 3.000
PC1  H2I2     C2I    H2I1         107.59 3.000
PC1  H2I3     C2I     C2H         111.23 3.000
PC1  H2I2     C2I     C2H         111.23 3.000
PC1  H2I1     C2I     C2H         111.63 3.000
PC1   H32     C3      H31         108.42 3.000
PC1   H32     C3      O31         110.58 3.000
PC1   H31     C3      O31         110.43 3.000
PC1   H32     C3      C2          108.98 3.000
PC1   H31     C3      C2          111.26 3.000
PC1   O31     C3      C2          107.17 3.000
PC1   C31     O31     C3          118.27 3.000
PC1   C32     C31     O32         125.31 3.000
PC1   C32     C31     O31         111.44 3.000
PC1   O32     C31     O31         123.25 3.000
PC1  H322     C32    H321         105.62 3.000
PC1  H322     C32     C33         110.58 3.000
PC1  H321     C32     C33         110.30 3.000
PC1  H322     C32     C31         108.70 3.000
PC1  H321     C32     C31         107.55 3.000
PC1   C33     C32     C31         113.73 3.000
PC1  H332     C33    H331         106.50 3.000
PC1  H332     C33     C34         109.23 3.000
PC1  H331     C33     C34         109.81 3.000
PC1  H332     C33     C32         109.59 3.000
PC1  H331     C33     C32         110.14 3.000
PC1   C34     C33     C32         111.44 3.000
PC1  H342     C34    H341         106.00 3.000
PC1  H342     C34     C35         109.02 3.000
PC1  H341     C34     C35         109.49 3.000
PC1  H342     C34     C33         109.09 3.000
PC1  H341     C34     C33         109.57 3.000
PC1   C35     C34     C33         113.40 3.000
PC1  H352     C35    H351         106.12 3.000
PC1  H352     C35     C36         109.24 3.000
PC1  H351     C35     C36         109.58 3.000
PC1  H352     C35     C34         109.32 3.000
PC1  H351     C35     C34         109.72 3.000
PC1   C36     C35     C34         112.65 3.000
PC1  H362     C36    H361         105.95 3.000
PC1  H362     C36     C37         109.39 3.000
PC1  H361     C36     C37         109.12 3.000
PC1  H362     C36     C35         109.34 3.000
PC1  H361     C36     C35         109.02 3.000
PC1   C37     C36     C35         113.73 3.000
PC1  H372     C37    H371         106.04 3.000
PC1  H372     C37     C38         109.47 3.000
PC1  H371     C37     C38         109.27 3.000
PC1  H372     C37     C36         109.59 3.000
PC1  H371     C37     C36         109.40 3.000
PC1   C38     C37     C36         112.83 3.000
PC1  H382     C38    H381         105.92 3.000
PC1  H382     C38     C39         109.35 3.000
PC1  H381     C38     C39         109.21 3.000
PC1  H382     C38     C37         109.26 3.000
PC1  H381     C38     C37         109.12 3.000
PC1   C39     C38     C37         113.70 3.000
PC1  H392     C39    H391         106.01 3.000
PC1  H392     C39     C3A         109.43 3.000
PC1  H391     C39     C3A         109.29 3.000
PC1  H392     C39     C38         109.49 3.000
PC1  H391     C39     C38         109.46 3.000
PC1   C3A     C39     C38         112.93 3.000
PC1  H3A2     C3A    H3A1         105.89 3.000
PC1  H3A2     C3A     C3B         109.33 3.000
PC1  H3A1     C3A     C3B         109.26 3.000
PC1  H3A2     C3A     C39         109.21 3.000
PC1  H3A1     C3A     C39         109.20 3.000
PC1   C3B     C3A     C39         113.66 3.000
PC1  H3B2     C3B    H3B1         105.96 3.000
PC1  H3B2     C3B     C3C         109.28 3.000
PC1  H3B1     C3B     C3C         109.42 3.000
PC1  H3B2     C3B     C3A         109.48 3.000
PC1  H3B1     C3B     C3A         109.43 3.000
PC1   C3C     C3B     C3A         113.03 3.000
PC1  H3C2     C3C    H3C1         105.87 3.000
PC1  H3C2     C3C     C3D         109.26 3.000
PC1  H3C1     C3C     C3D         109.33 3.000
PC1  H3C2     C3C     C3B         109.23 3.000
PC1  H3C1     C3C     C3B         109.20 3.000
PC1   C3D     C3C     C3B         113.66 3.000
PC1  H3D2     C3D    H3D1         105.90 3.000
PC1  H3D2     C3D     C3E         109.35 3.000
PC1  H3D1     C3D     C3E         109.41 3.000
PC1  H3D2     C3D     C3C         109.45 3.000
PC1  H3D1     C3D     C3C         109.38 3.000
PC1   C3E     C3D     C3C         113.09 3.000
PC1  H3E2     C3E    H3E1         105.99 3.000
PC1  H3E2     C3E     C3F         109.41 3.000
PC1  H3E1     C3E     C3F         109.35 3.000
PC1  H3E2     C3E     C3D         109.18 3.000
PC1  H3E1     C3E     C3D         109.21 3.000
PC1   C3F     C3E     C3D         113.44 3.000
PC1  H3F2     C3F    H3F1         105.98 3.000
PC1  H3F2     C3F     C3G         109.32 3.000
PC1  H3F1     C3F     C3G         109.40 3.000
PC1  H3F2     C3F     C3E         109.45 3.000
PC1  H3F1     C3F     C3E         109.39 3.000
PC1   C3G     C3F     C3E         113.06 3.000
PC1  H3G2     C3G    H3G1         106.00 3.000
PC1  H3G2     C3G     C3H         109.36 3.000
PC1  H3G1     C3G     C3H         109.31 3.000
PC1  H3G2     C3G     C3F         109.25 3.000
PC1  H3G1     C3G     C3F         109.29 3.000
PC1   C3H     C3G     C3F         113.37 3.000
PC1  H3H2     C3H    H3H1         106.02 3.000
PC1  H3H2     C3H     C3I         109.72 3.000
PC1  H3H1     C3H     C3I         109.58 3.000
PC1  H3H2     C3H     C3G         109.27 3.000
PC1  H3H1     C3H     C3G         109.29 3.000
PC1   C3I     C3H     C3G         112.73 3.000
PC1  H3I3     C3I    H3I2         107.49 3.000
PC1  H3I3     C3I    H3I1         107.74 3.000
PC1  H3I2     C3I    H3I1         107.77 3.000
PC1  H3I3     C3I     C3H         110.95 3.000
PC1  H3I2     C3I     C3H         111.04 3.000
PC1  H3I1     C3I     C3H         111.68 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
PC1 Var_01         C12     C11     O13     P           152.89  30.0 3
PC1 Var_02         C2      C1      O11     P           164.73  30.0 3
PC1 Var_03         N       C12     C11     O13         176.49  30.0 3
PC1 Var_04         O11     P       O13     C11         -71.02  30.0 2
PC1 Var_05         C13     N       C12     C11          57.67  30.0 3
PC1 Var_06         O22     C21     O21     C2           -4.10  30.0 3
PC1 Var_07         C23     C22     C21     O21         168.75  30.0 3
PC1 Var_08         C24     C23     C22     C21         177.87  30.0 3
PC1 Var_09         C25     C24     C23     C22         177.90  30.0 3
PC1 Var_10         C26     C25     C24     C23         179.38  30.0 3
PC1 Var_11         C27     C26     C25     C24         178.22  30.0 3
PC1 Var_12         C28     C27     C26     C25        -179.88  30.0 3
PC1 Var_13         C29     C28     C27     C26         178.64  30.0 3
PC1 Var_14         C2A     C29     C28     C27        -179.62  30.0 3
PC1 Var_15         C2B     C2A     C29     C28         178.94  30.0 3
PC1 Var_16         C2C     C2B     C2A     C29        -179.56  30.0 3
PC1 Var_17         C2D     C2C     C2B     C2A         179.15  30.0 3
PC1 Var_18         C2E     C2D     C2C     C2B        -179.58  30.0 3
PC1 Var_19         C2F     C2E     C2D     C2C         179.35  30.0 3
PC1 Var_20         C2G     C2F     C2E     C2D        -179.67  30.0 3
PC1 Var_21         C2H     C2G     C2F     C2E         179.58  30.0 3
PC1 Var_22         C2I     C2H     C2G     C2F        -179.78  30.0 3
PC1 Var_23         O32     C31     O31     C3           -2.78  30.0 3
PC1 Var_24         C33     C32     C31     O31        -161.74  30.0 3
PC1 Var_25         C34     C33     C32     C31         175.96  30.0 3
PC1 Var_26         C35     C34     C33     C32        -177.13  30.0 3
PC1 Var_27         C36     C35     C34     C33         177.29  30.0 3
PC1 Var_28         C37     C36     C35     C34        -178.23  30.0 3
PC1 Var_29         C38     C37     C36     C35         178.40  30.0 3
PC1 Var_30         C39     C38     C37     C36        -179.36  30.0 3
PC1 Var_31         C3A     C39     C38     C37         179.12  30.0 3
PC1 Var_32         C3B     C3A     C39     C38        -179.98  30.0 3
PC1 Var_33         C3C     C3B     C3A     C39         179.46  30.0 3
PC1 Var_34         C3D     C3C     C3B     C3A         179.77  30.0 3
PC1 Var_35         C3E     C3D     C3C     C3B         179.57  30.0 3
PC1 Var_36         C3F     C3E     C3D     C3C         179.79  30.0 3
PC1 Var_37         C3G     C3F     C3E     C3D         179.79  30.0 3
PC1 Var_38         C3H     C3G     C3F     C3E        -179.99  30.0 3
PC1 Var_39         C3I     C3H     C3G     C3F         179.98  30.0 3
PC1 Var_40        H131     C13     N       C12          53.61  30.0 3
PC1 Var_41        H141     C14     N       C12         179.50  30.0 3
PC1 Var_42        H151     C15     N       C12         -54.13  30.0 3
PC1 Var_43        H2I1     C2I     C2H     C2G         179.94  30.0 3
PC1 Var_44         H31     C3      O31     C31         -54.59  30.0 2
PC1 Var_45        H3I1     C3I     C3H     C3G         179.88  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
PC1 chir_01   C2      C1      O21     C3    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
PC1 plan-1    O21 0.020
PC1 plan-1    C21 0.020
PC1 plan-1    O22 0.020
PC1 plan-1    C22 0.020
PC1 plan-2    O31 0.020
PC1 plan-2    C31 0.020
PC1 plan-2    O32 0.020
PC1 plan-2    C32 0.020
