# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 16:08:20 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/3/3PH.cif
#   Ligand name: (2R)-3-(phosphonooxy)propane-1,2-diyl dioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)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
3PH        3PH '(2R)-3-(phosphonooxy)propane-1,2-diyl dioctadecanoate' ligand 123 48 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_3PH
#
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
3PH         O13    O   OP    -1  -0.898    1.2391   -4.8884   -2.9608
3PH         P      P   P      0   1.227    0.5916   -6.0316   -2.1921
3PH         O14    O   OP    -1  -0.911   -0.7650   -6.4825   -2.7274
3PH         O12    O   O      0  -0.911    1.5269   -7.1828   -1.8336
3PH         O11    O   O2     0  -0.631    0.2418   -5.2666   -0.7108
3PH         C1     C   CH2    0  -0.135   -0.4165   -6.0191    0.2483
3PH         C2     C   CH1    0  -0.057   -0.7156   -5.2025    1.4951
3PH         O21    O   O2     0  -0.466   -1.4832   -4.0316    1.1758
3PH         C21    C   C      0   0.611   -2.8049   -4.1324    1.0894
3PH         O22    O   O      0  -0.455   -3.4158   -5.1501    1.3048
3PH         C22    C   CH2    0  -0.585   -3.4328   -2.8272    0.6788
3PH         C23    C   CH2    0  -0.417   -4.9474   -2.8196    0.8098
3PH         C24    C   CH2    0  -0.416   -5.5640   -1.4977    0.3696
3PH         C25    C   CH2    0  -0.412   -7.0789   -1.4888    0.5291
3PH         C26    C   CH2    0  -0.413   -7.7374   -0.1852    0.0955
3PH         C27    C   CH2    0  -0.411   -9.2481   -0.1992    0.2950
3PH         C28    C   CH2    0  -0.413   -9.9381    1.0956   -0.1146
3PH         C29    C   CH2    0  -0.411  -11.4442    1.0564    0.1153
3PH         C2A    C   CH2    0  -0.412  -12.1592    2.3464   -0.2650
3PH         C2B    C   CH2    0  -0.411  -13.6607    2.2868   -0.0115
3PH         C2C    C   CH2    0  -0.412  -14.3935    3.5737   -0.3677
3PH         C2D    C   CH2    0  -0.412  -15.8915    3.4997   -0.0985
3PH         C2E    C   CH2    0  -0.412  -16.6356    4.7839   -0.4408
3PH         C2F    C   CH2    0  -0.411  -18.1313    4.7020   -0.1614
3PH         C2G    C   CH2    0  -0.407  -18.8810    5.9844   -0.4977
3PH         C2H    C   CH2    0  -0.419  -20.3755    5.9017   -0.2115
3PH         C2I    C   CH3    0  -0.662  -21.1160    7.1870   -0.5532
3PH         C3     C   CH2    0  -0.193    0.4878   -4.7502    2.2888
3PH         O31    O   O2     0  -0.440    1.2921   -3.8658    1.5144
3PH         C31    C   C      0   0.608    2.4805   -3.5324    1.9958
3PH         O32    O   O      0  -0.461    2.8883   -3.9019    3.0705
3PH         C32    C   CH2    0  -0.582    3.2447   -2.6626    1.0340
3PH         C33    C   CH2    0  -0.417    4.6063   -2.2396    1.5598
3PH         C34    C   CH2    0  -0.416    5.3994   -1.4161    0.5530
3PH         C35    C   CH2    0  -0.412    6.7576   -1.0002    1.1035
3PH         C36    C   CH2    0  -0.413    7.6015   -0.1799    0.1367
3PH         C37    C   CH2    0  -0.411    8.9459    0.2139    0.7364
3PH         C38    C   CH2    0  -0.413    9.8252    1.0491   -0.1848
3PH         C39    C   CH2    0  -0.411   11.1529    1.4222    0.4640
3PH         C3A    C   CH2    0  -0.413   12.0620    2.2714   -0.4143
3PH         C3B    C   CH2    0  -0.411   13.3735    2.6272    0.2758
3PH         C3C    C   CH2    0  -0.413   14.3068    3.4835   -0.5697
3PH         C3D    C   CH2    0  -0.412   15.6066    3.8246    0.1492
3PH         C3E    C   CH2    0  -0.412   16.5572    4.6823   -0.6754
3PH         C3F    C   CH2    0  -0.411   17.8512    5.0116    0.0593
3PH         C3G    C   CH2    0  -0.407   18.8100    5.8705   -0.7545
3PH         C3H    C   CH2    0  -0.419   20.1047    6.1920   -0.0173
3PH         C3I    C   CH3    0  -0.663   21.0556    7.0502   -0.8396
3PH         H11    H   HCH2   0   0.188   -1.3658   -6.4230   -0.1296
3PH         H12    H   HCH2   0   0.176    0.1699   -6.8907    0.5795
3PH         H2     H   HCH1   0   0.256   -1.2833   -5.8463    2.1748
3PH        H221    H   HCH2   0   0.267   -2.9880   -2.0183    1.2652
3PH        H222    H   HCH2   0   0.275   -3.1385   -2.6325   -0.3588
3PH        H231    H   HCH2   0   0.224   -5.3761   -3.6306    0.2157
3PH        H232    H   HCH2   0   0.223   -5.2261   -3.0189    1.8487
3PH        H241    H   HCH2   0   0.211   -5.1304   -0.6762    0.9504
3PH        H242    H   HCH2   0   0.212   -5.3040   -1.3010   -0.6763
3PH        H251    H   HCH2   0   0.208   -7.5079   -2.3181   -0.0445
3PH        H252    H   HCH2   0   0.208   -7.3297   -1.6869    1.5773
3PH        H261    H   HCH2   0   0.207   -7.3026    0.6480    0.6589
3PH        H262    H   HCH2   0   0.207   -7.5089    0.0092   -0.9582
3PH        H271    H   HCH2   0   0.207   -9.6799   -1.0332   -0.2700
3PH        H272    H   HCH2   0   0.206   -9.4673   -0.4058    1.3487
3PH        H281    H   HCH2   0   0.206   -9.5055    1.9318    0.4460
3PH        H282    H   HCH2   0   0.207   -9.7353    1.3024   -1.1713
3PH        H291    H   HCH2   0   0.206  -11.8751    0.2232   -0.4513
3PH        H292    H   HCH2   0   0.206  -11.6390    0.8336    1.1704
3PH        H2A1    H   HCH2   0   0.206  -11.7276    3.1813    0.2985
3PH        H2A2    H   HCH2   0   0.206  -11.9773    2.5695   -1.3222
3PH        H2B1    H   HCH2   0   0.206  -14.0914    1.4552   -0.5806
3PH        H2B2    H   HCH2   0   0.206  -13.8368    2.0505    1.0441
3PH        H2C1    H   HCH2   0   0.206  -13.9627    4.4064    0.1996
3PH        H2C2    H   HCH2   0   0.206  -14.2260    3.8103   -1.4244
3PH        H2D1    H   HCH2   0   0.206  -16.3217    2.6684   -0.6685
3PH        H2D2    H   HCH2   0   0.206  -16.0554    3.2559    0.9572
3PH        H2E1    H   HCH2   0   0.206  -16.2047    5.6159    0.1274
3PH        H2E2    H   HCH2   0   0.206  -16.4773    5.0271   -1.4974
3PH        H2F1    H   HCH2   0   0.206  -18.5617    3.8702   -0.7305
3PH        H2F2    H   HCH2   0   0.206  -18.2876    4.4559    0.8949
3PH        H2G1    H   HCH2   0   0.205  -18.4491    6.8175    0.0685
3PH        H2G2    H   HCH2   0   0.205  -18.7291    6.2292   -1.5551
3PH        H2H1    H   HCH2   0   0.210  -20.8053    5.0683   -0.7761
3PH        H2H2    H   HCH2   0   0.210  -20.5267    5.6597    0.8451
3PH        H2I1    H   HCH3   0   0.215  -20.7192    8.0321    0.0128
3PH        H2I2    H   HCH3   0   0.215  -21.0181    7.4282   -1.6135
3PH        H2I3    H   HCH3   0   0.225  -22.1807    7.1102   -0.3294
3PH         H31    H   HCH2   0   0.248    0.1639   -4.2513    3.2065
3PH         H32    H   HCH2   0   0.241    1.0551   -5.6379    2.5794
3PH        H321    H   HCH2   0   0.271    3.3464   -3.2137    0.0931
3PH        H322    H   HCH2   0   0.271    2.6330   -1.7879    0.7916
3PH        H331    H   HCH2   0   0.222    4.4836   -1.6602    2.4792
3PH        H332    H   HCH2   0   0.223    5.1860   -3.1256    1.8324
3PH        H341    H   HCH2   0   0.212    5.5365   -1.9935   -0.3676
3PH        H342    H   HCH2   0   0.211    4.8295   -0.5243    0.2701
3PH        H351    H   HCH2   0   0.208    6.6103   -0.4270    2.0256
3PH        H352    H   HCH2   0   0.208    7.3150   -1.8973    1.3958
3PH        H361    H   HCH2   0   0.207    7.7626   -0.7492   -0.7852
3PH        H362    H   HCH2   0   0.207    7.0529    0.7222   -0.1564
3PH        H371    H   HCH2   0   0.206    8.7735    0.7678    1.6662
3PH        H372    H   HCH2   0   0.206    9.4879   -0.6933    1.0269
3PH        H381    H   HCH2   0   0.206   10.0126    0.4993   -1.1137
3PH        H382    H   HCH2   0   0.206    9.2914    1.9608   -0.4754
3PH        H391    H   HCH2   0   0.206   10.9549    1.9575    1.3995
3PH        H392    H   HCH2   0   0.206   11.6816    0.5062    0.7512
3PH        H3A1    H   HCH2   0   0.206   12.2733    1.7387   -1.3481
3PH        H3A2    H   HCH2   0   0.206   11.5400    3.1908   -0.7023
3PH        H3B1    H   HCH2   0   0.206   13.1543    3.1507    1.2133
3PH        H3B2    H   HCH2   0   0.206   13.8905    1.7045    0.5629
3PH        H3C1    H   HCH2   0   0.206   14.5347    2.9617   -1.5059
3PH        H3C2    H   HCH2   0   0.206   13.7954    4.4091   -0.8568
3PH        H3D1    H   HCH2   0   0.206   15.3740    4.3419    1.0868
3PH        H3D2    H   HCH2   0   0.206   16.1136    2.8966    0.4371
3PH        H3E1    H   HCH2   0   0.206   16.7934    4.1665   -1.6128
3PH        H3E2    H   HCH2   0   0.206   16.0545    5.6129   -0.9619
3PH        H3F1    H   HCH2   0   0.206   17.6132    5.5241    0.9982
3PH        H3F2    H   HCH2   0   0.206   18.3520    4.0795    0.3447
3PH        H3G1    H   HCH2   0   0.205   19.0471    5.3599   -1.6947
3PH        H3G2    H   HCH2   0   0.206   18.3123    6.8051   -1.0371
3PH        H3H1    H   HCH2   0   0.210   19.8681    6.7020    0.9218
3PH        H3H2    H   HCH2   0   0.210   20.6011    5.2579    0.2640
3PH        H3I1    H   HCH3   0   0.216   21.3267    6.5527   -1.7726
3PH        H3I2    H   HCH3   0   0.216   20.5969    8.0060   -1.0999
3PH        H3I3    H   HCH3   0   0.226   21.9782    7.2625   -0.2982
#
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
3PH   O13     P     deloc         1.522 0.020     1.522
3PH   P       O14   deloc         1.527 0.020     1.527
3PH   P       O12   deloc         1.526 0.020     1.526
3PH   P       O11   single        1.703 0.020     1.703
3PH   O11     C1    single        1.385 0.020     1.385
3PH   C1      C2    single        1.520 0.020     1.520
3PH   C1      H11   single        0.970 0.020     1.090
3PH   C1      H12   single        0.970 0.020     1.090
3PH   C2      O21   single        1.436 0.020     1.436
3PH   C2      C3    single        1.511 0.020     1.511
3PH   C2      H2    single        0.970 0.020     1.090
3PH   O21     C21   single        1.328 0.020     1.328
3PH   C21     O22   double        1.206 0.020     1.206
3PH   C21     C22   single        1.505 0.020     1.505
3PH   C22     C23   single        1.520 0.020     1.520
3PH   C22    H221   single        0.970 0.020     1.090
3PH   C22    H222   single        0.970 0.020     1.090
3PH   C23     C24   single        1.524 0.020     1.524
3PH   C23    H231   single        0.970 0.020     1.090
3PH   C23    H232   single        0.970 0.020     1.090
3PH   C24     C25   single        1.523 0.020     1.523
3PH   C24    H241   single        0.970 0.020     1.090
3PH   C24    H242   single        0.970 0.020     1.090
3PH   C25     C26   single        1.523 0.020     1.523
3PH   C25    H251   single        0.970 0.020     1.090
3PH   C25    H252   single        0.970 0.020     1.090
3PH   C26     C27   single        1.524 0.020     1.524
3PH   C26    H261   single        0.970 0.020     1.090
3PH   C26    H262   single        0.970 0.020     1.090
3PH   C27     C28   single        1.523 0.020     1.523
3PH   C27    H271   single        0.970 0.020     1.090
3PH   C27    H272   single        0.970 0.020     1.090
3PH   C28     C29   single        1.524 0.020     1.524
3PH   C28    H281   single        0.970 0.020     1.090
3PH   C28    H282   single        0.970 0.020     1.090
3PH   C29     C2A   single        1.523 0.020     1.523
3PH   C29    H291   single        0.970 0.020     1.090
3PH   C29    H292   single        0.970 0.020     1.090
3PH   C2A     C2B   single        1.524 0.020     1.524
3PH   C2A    H2A1   single        0.970 0.020     1.090
3PH   C2A    H2A2   single        0.970 0.020     1.090
3PH   C2B     C2C   single        1.523 0.020     1.523
3PH   C2B    H2B1   single        0.970 0.020     1.090
3PH   C2B    H2B2   single        0.970 0.020     1.090
3PH   C2C     C2D   single        1.524 0.020     1.524
3PH   C2C    H2C1   single        0.970 0.020     1.090
3PH   C2C    H2C2   single        0.970 0.020     1.090
3PH   C2D     C2E   single        1.523 0.020     1.523
3PH   C2D    H2D1   single        0.970 0.020     1.090
3PH   C2D    H2D2   single        0.970 0.020     1.090
3PH   C2E     C2F   single        1.524 0.020     1.524
3PH   C2E    H2E1   single        0.970 0.020     1.090
3PH   C2E    H2E2   single        0.970 0.020     1.090
3PH   C2F     C2G   single        1.523 0.020     1.523
3PH   C2F    H2F1   single        0.970 0.020     1.090
3PH   C2F    H2F2   single        0.970 0.020     1.090
3PH   C2G     C2H   single        1.524 0.020     1.524
3PH   C2G    H2G1   single        0.970 0.020     1.090
3PH   C2G    H2G2   single        0.970 0.020     1.090
3PH   C2H     C2I   single        1.522 0.020     1.522
3PH   C2H    H2H1   single        0.970 0.020     1.090
3PH   C2H    H2H2   single        0.970 0.020     1.090
3PH   C2I    H2I1   single        0.970 0.020     1.090
3PH   C2I    H2I2   single        0.970 0.020     1.090
3PH   C2I    H2I3   single        0.970 0.020     1.090
3PH   C3      O31   single        1.424 0.020     1.424
3PH   C3      H31   single        0.970 0.020     1.090
3PH   C3      H32   single        0.970 0.020     1.090
3PH   O31     C31   single        1.325 0.020     1.325
3PH   C31     O32   double        1.207 0.020     1.207
3PH   C31     C32   single        1.505 0.020     1.505
3PH   C32     C33   single        1.520 0.020     1.520
3PH   C32    H321   single        0.970 0.020     1.090
3PH   C32    H322   single        0.970 0.020     1.090
3PH   C33     C34   single        1.523 0.020     1.523
3PH   C33    H331   single        0.970 0.020     1.090
3PH   C33    H332   single        0.970 0.020     1.090
3PH   C34     C35   single        1.523 0.020     1.523
3PH   C34    H341   single        0.970 0.020     1.090
3PH   C34    H342   single        0.970 0.020     1.090
3PH   C35     C36   single        1.523 0.020     1.523
3PH   C35    H351   single        0.970 0.020     1.090
3PH   C35    H352   single        0.970 0.020     1.090
3PH   C36     C37   single        1.524 0.020     1.524
3PH   C36    H361   single        0.970 0.020     1.090
3PH   C36    H362   single        0.970 0.020     1.090
3PH   C37     C38   single        1.523 0.020     1.523
3PH   C37    H371   single        0.970 0.020     1.090
3PH   C37    H372   single        0.970 0.020     1.090
3PH   C38     C39   single        1.524 0.020     1.524
3PH   C38    H381   single        0.970 0.020     1.090
3PH   C38    H382   single        0.970 0.020     1.090
3PH   C39     C3A   single        1.523 0.020     1.523
3PH   C39    H391   single        0.970 0.020     1.090
3PH   C39    H392   single        0.970 0.020     1.090
3PH   C3A     C3B   single        1.524 0.020     1.524
3PH   C3A    H3A1   single        0.970 0.020     1.090
3PH   C3A    H3A2   single        0.970 0.020     1.090
3PH   C3B     C3C   single        1.523 0.020     1.523
3PH   C3B    H3B1   single        0.970 0.020     1.090
3PH   C3B    H3B2   single        0.970 0.020     1.090
3PH   C3C     C3D   single        1.524 0.020     1.524
3PH   C3C    H3C1   single        0.970 0.020     1.090
3PH   C3C    H3C2   single        0.970 0.020     1.090
3PH   C3D     C3E   single        1.523 0.020     1.523
3PH   C3D    H3D1   single        0.970 0.020     1.090
3PH   C3D    H3D2   single        0.970 0.020     1.090
3PH   C3E     C3F   single        1.524 0.020     1.524
3PH   C3E    H3E1   single        0.970 0.020     1.090
3PH   C3E    H3E2   single        0.970 0.020     1.090
3PH   C3F     C3G   single        1.523 0.020     1.523
3PH   C3F    H3F1   single        0.970 0.020     1.090
3PH   C3F    H3F2   single        0.970 0.020     1.090
3PH   C3G     C3H   single        1.524 0.020     1.524
3PH   C3G    H3G1   single        0.970 0.020     1.090
3PH   C3G    H3G2   single        0.970 0.020     1.090
3PH   C3H     C3I   single        1.522 0.020     1.522
3PH   C3H    H3H1   single        0.970 0.020     1.090
3PH   C3H    H3H2   single        0.970 0.020     1.090
3PH   C3I    H3I1   single        0.970 0.020     1.090
3PH   C3I    H3I2   single        0.970 0.020     1.090
3PH   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
3PH   O11     P       O12         105.09 3.000
3PH   O11     P       O14         104.78 3.000
3PH   O12     P       O14         113.84 3.000
3PH   O11     P       O13         100.91 3.000
3PH   O12     P       O13         115.12 3.000
3PH   O14     P       O13         115.01 3.000
3PH   C1      O11     P           117.11 3.000
3PH   H12     C1      H11         105.81 3.000
3PH   H12     C1      C2          106.45 3.000
3PH   H11     C1      C2          108.03 3.000
3PH   H12     C1      O11         112.64 3.000
3PH   H11     C1      O11         111.85 3.000
3PH   C2      C1      O11         111.69 3.000
3PH   H2      C2      C3          105.24 3.000
3PH   H2      C2      O21         109.90 3.000
3PH   C3      C2      O21         107.37 3.000
3PH   H2      C2      C1          107.18 3.000
3PH   C3      C2      C1          115.78 3.000
3PH   O21     C2      C1          111.15 3.000
3PH   C21     O21     C2          118.98 3.000
3PH   C22     C21     O22         124.67 3.000
3PH   C22     C21     O21         111.53 3.000
3PH   O22     C21     O21         123.80 3.000
3PH  H222     C22    H221         105.49 3.000
3PH  H222     C22     C23         110.38 3.000
3PH  H221     C22     C23         110.81 3.000
3PH  H222     C22     C21         107.47 3.000
3PH  H221     C22     C21         108.99 3.000
3PH   C23     C22     C21         113.35 3.000
3PH  H232     C23    H231         106.33 3.000
3PH  H232     C23     C24         109.23 3.000
3PH  H231     C23     C24         109.15 3.000
3PH  H232     C23     C22         109.56 3.000
3PH  H231     C23     C22         109.89 3.000
3PH   C24     C23     C22         112.50 3.000
3PH  H242     C24    H241         106.11 3.000
3PH  H242     C24     C25         109.57 3.000
3PH  H241     C24     C25         109.49 3.000
3PH  H242     C24     C23         109.61 3.000
3PH  H241     C24     C23         109.71 3.000
3PH   C25     C24     C23         112.17 3.000
3PH  H252     C25    H251         105.92 3.000
3PH  H252     C25     C26         109.15 3.000
3PH  H251     C25     C26         109.23 3.000
3PH  H252     C25     C24         109.07 3.000
3PH  H251     C25     C24         109.28 3.000
3PH   C26     C25     C24         113.89 3.000
3PH  H262     C26    H261         106.07 3.000
3PH  H262     C26     C27         109.53 3.000
3PH  H261     C26     C27         109.45 3.000
3PH  H262     C26     C25         109.60 3.000
3PH  H261     C26     C25         109.44 3.000
3PH   C27     C26     C25         112.54 3.000
3PH  H272     C27    H271         105.87 3.000
3PH  H272     C27     C28         109.16 3.000
3PH  H271     C27     C28         109.25 3.000
3PH  H272     C27     C26         109.02 3.000
3PH  H271     C27     C26         109.27 3.000
3PH   C28     C27     C26         113.96 3.000
3PH  H282     C28    H281         106.04 3.000
3PH  H282     C28     C29         109.47 3.000
3PH  H281     C28     C29         109.43 3.000
3PH  H282     C28     C27         109.63 3.000
3PH  H281     C28     C27         109.41 3.000
3PH   C29     C28     C27         112.66 3.000
3PH  H292     C29    H291         105.86 3.000
3PH  H292     C29     C2A         109.22 3.000
3PH  H291     C29     C2A         109.28 3.000
3PH  H292     C29     C28         109.03 3.000
3PH  H291     C29     C28         109.28 3.000
3PH   C2A     C29     C28         113.86 3.000
3PH  H2A2     C2A    H2A1         106.00 3.000
3PH  H2A2     C2A     C2B         109.39 3.000
3PH  H2A1     C2A     C2B         109.41 3.000
3PH  H2A2     C2A     C29         109.60 3.000
3PH  H2A1     C2A     C29         109.39 3.000
3PH   C2B     C2A     C29         112.82 3.000
3PH  H2B2     C2B    H2B1         105.87 3.000
3PH  H2B2     C2B     C2C         109.28 3.000
3PH  H2B1     C2B     C2C         109.31 3.000
3PH  H2B2     C2B     C2A         109.08 3.000
3PH  H2B1     C2B     C2A         109.30 3.000
3PH   C2C     C2B     C2A         113.71 3.000
3PH  H2C2     C2C    H2C1         105.97 3.000
3PH  H2C2     C2C     C2D         109.34 3.000
3PH  H2C1     C2C     C2D         109.39 3.000
3PH  H2C2     C2C     C2B         109.54 3.000
3PH  H2C1     C2C     C2B         109.38 3.000
3PH   C2D     C2C     C2B         112.99 3.000
3PH  H2D2     C2D    H2D1         105.88 3.000
3PH  H2D2     C2D     C2E         109.33 3.000
3PH  H2D1     C2D     C2E         109.32 3.000
3PH  H2D2     C2D     C2C         109.15 3.000
3PH  H2D1     C2D     C2C         109.32 3.000
3PH   C2E     C2D     C2C         113.55 3.000
3PH  H2E2     C2E    H2E1         105.94 3.000
3PH  H2E2     C2E     C2F         109.30 3.000
3PH  H2E1     C2E     C2F         109.37 3.000
3PH  H2E2     C2E     C2D         109.47 3.000
3PH  H2E1     C2E     C2D         109.36 3.000
3PH   C2F     C2E     C2D         113.14 3.000
3PH  H2F2     C2F    H2F1         105.91 3.000
3PH  H2F2     C2F     C2G         109.37 3.000
3PH  H2F1     C2F     C2G         109.34 3.000
3PH  H2F2     C2F     C2E         109.20 3.000
3PH  H2F1     C2F     C2E         109.33 3.000
3PH   C2G     C2F     C2E         113.42 3.000
3PH  H2G2     C2G    H2G1         105.90 3.000
3PH  H2G2     C2G     C2H         109.22 3.000
3PH  H2G1     C2G     C2H         109.31 3.000
3PH  H2G2     C2G     C2F         109.44 3.000
3PH  H2G1     C2G     C2F         109.39 3.000
3PH   C2H     C2G     C2F         113.30 3.000
3PH  H2H2     C2H    H2H1         105.98 3.000
3PH  H2H2     C2H     C2I         109.65 3.000
3PH  H2H1     C2H     C2I         109.64 3.000
3PH  H2H2     C2H     C2G         109.20 3.000
3PH  H2H1     C2H     C2G         109.24 3.000
3PH   C2I     C2H     C2G         112.90 3.000
3PH  H2I3     C2I    H2I2         107.60 3.000
3PH  H2I3     C2I    H2I1         107.63 3.000
3PH  H2I2     C2I    H2I1         107.45 3.000
3PH  H2I3     C2I     C2H         111.68 3.000
3PH  H2I2     C2I     C2H         111.16 3.000
3PH  H2I1     C2I     C2H         111.13 3.000
3PH   H32     C3      H31         107.53 3.000
3PH   H32     C3      O31         110.84 3.000
3PH   H31     C3      O31         109.89 3.000
3PH   H32     C3      C2          108.06 3.000
3PH   H31     C3      C2          109.97 3.000
3PH   O31     C3      C2          110.49 3.000
3PH   C31     O31     C3          117.72 3.000
3PH   C32     C31     O32         125.04 3.000
3PH   C32     C31     O31         111.63 3.000
3PH   O32     C31     O31         123.32 3.000
3PH  H322     C32    H321         105.29 3.000
3PH  H322     C32     C33         110.79 3.000
3PH  H321     C32     C33         110.74 3.000
3PH  H322     C32     C31         108.64 3.000
3PH  H321     C32     C31         107.78 3.000
3PH   C33     C32     C31         113.25 3.000
3PH  H332     C33    H331         106.21 3.000
3PH  H332     C33     C34         109.07 3.000
3PH  H331     C33     C34         109.12 3.000
3PH  H332     C33     C32         109.62 3.000
3PH  H331     C33     C32         109.74 3.000
3PH   C34     C33     C32         112.85 3.000
3PH  H342     C34    H341         106.09 3.000
3PH  H342     C34     C35         109.57 3.000
3PH  H341     C34     C35         109.64 3.000
3PH  H342     C34     C33         109.87 3.000
3PH  H341     C34     C33         109.61 3.000
3PH   C35     C34     C33         111.90 3.000
3PH  H352     C35    H351         105.79 3.000
3PH  H352     C35     C36         109.17 3.000
3PH  H351     C35     C36         109.08 3.000
3PH  H352     C35     C34         109.05 3.000
3PH  H351     C35     C34         109.09 3.000
3PH   C36     C35     C34         114.31 3.000
3PH  H362     C36    H361         106.04 3.000
3PH  H362     C36     C37         109.53 3.000
3PH  H361     C36     C37         109.62 3.000
3PH  H362     C36     C35         109.62 3.000
3PH  H361     C36     C35         109.62 3.000
3PH   C37     C36     C35         112.22 3.000
3PH  H372     C37    H371         105.74 3.000
3PH  H372     C37     C38         109.19 3.000
3PH  H371     C37     C38         109.08 3.000
3PH  H372     C37     C36         109.07 3.000
3PH  H371     C37     C36         109.01 3.000
3PH   C38     C37     C36         114.40 3.000
3PH  H382     C38    H381         106.02 3.000
3PH  H382     C38     C39         109.49 3.000
3PH  H381     C38     C39         109.56 3.000
3PH  H382     C38     C37         109.60 3.000
3PH  H381     C38     C37         109.66 3.000
3PH   C39     C38     C37         112.32 3.000
3PH  H392     C39    H391         105.77 3.000
3PH  H392     C39     C3A         109.22 3.000
3PH  H391     C39     C3A         109.14 3.000
3PH  H392     C39     C38         109.10 3.000
3PH  H391     C39     C38         109.00 3.000
3PH   C3A     C39     C38         114.27 3.000
3PH  H3A2     C3A    H3A1         106.01 3.000
3PH  H3A2     C3A     C3B         109.45 3.000
3PH  H3A1     C3A     C3B         109.48 3.000
3PH  H3A2     C3A     C39         109.58 3.000
3PH  H3A1     C3A     C39         109.61 3.000
3PH   C3B     C3A     C39         112.50 3.000
3PH  H3B2     C3B    H3B1         105.81 3.000
3PH  H3B2     C3B     C3C         109.25 3.000
3PH  H3B1     C3B     C3C         109.20 3.000
3PH  H3B2     C3B     C3A         109.15 3.000
3PH  H3B1     C3B     C3A         109.07 3.000
3PH   C3C     C3B     C3A         114.03 3.000
3PH  H3C2     C3C    H3C1         105.99 3.000
3PH  H3C2     C3C     C3D         109.43 3.000
3PH  H3C1     C3C     C3D         109.40 3.000
3PH  H3C2     C3C     C3B         109.54 3.000
3PH  H3C1     C3C     C3B         109.52 3.000
3PH   C3D     C3C     C3B         112.75 3.000
3PH  H3D2     C3D    H3D1         105.85 3.000
3PH  H3D2     C3D     C3E         109.29 3.000
3PH  H3D1     C3D     C3E         109.26 3.000
3PH  H3D2     C3D     C3C         109.20 3.000
3PH  H3D1     C3D     C3C         109.16 3.000
3PH   C3E     C3D     C3C         113.77 3.000
3PH  H3E2     C3E    H3E1         105.96 3.000
3PH  H3E2     C3E     C3F         109.39 3.000
3PH  H3E1     C3E     C3F         109.34 3.000
3PH  H3E2     C3E     C3D         109.48 3.000
3PH  H3E1     C3E     C3D         109.43 3.000
3PH   C3F     C3E     C3D         113.00 3.000
3PH  H3F2     C3F    H3F1         105.90 3.000
3PH  H3F2     C3F     C3G         109.34 3.000
3PH  H3F1     C3F     C3G         109.32 3.000
3PH  H3F2     C3F     C3E         109.25 3.000
3PH  H3F1     C3F     C3E         109.25 3.000
3PH   C3G     C3F     C3E         113.50 3.000
3PH  H3G2     C3G    H3G1         105.92 3.000
3PH  H3G2     C3G     C3H         109.31 3.000
3PH  H3G1     C3G     C3H         109.24 3.000
3PH  H3G2     C3G     C3F         109.44 3.000
3PH  H3G1     C3G     C3F         109.38 3.000
3PH   C3H     C3G     C3F         113.28 3.000
3PH  H3H2     C3H    H3H1         105.97 3.000
3PH  H3H2     C3H     C3I         109.67 3.000
3PH  H3H1     C3H     C3I         109.62 3.000
3PH  H3H2     C3H     C3G         109.24 3.000
3PH  H3H1     C3H     C3G         109.25 3.000
3PH   C3I     C3H     C3G         112.85 3.000
3PH  H3I3     C3I    H3I2         107.66 3.000
3PH  H3I3     C3I    H3I1         107.63 3.000
3PH  H3I2     C3I    H3I1         107.43 3.000
3PH  H3I3     C3I     C3H         111.72 3.000
3PH  H3I2     C3I     C3H         111.10 3.000
3PH  H3I1     C3I     C3H         111.10 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
3PH Var_01         C2      C1      O11     P          -177.70  30.0 3
3PH Var_02         O22     C21     O21     C2            2.38  30.0 3
3PH Var_03         C23     C22     C21     O21        -169.54  30.0 3
3PH Var_04         C24     C23     C22     C21        -179.14  30.0 3
3PH Var_05         C25     C24     C23     C22        -178.90  30.0 3
3PH Var_06         C26     C25     C24     C23        -179.81  30.0 3
3PH Var_07         C27     C26     C25     C24        -178.81  30.0 3
3PH Var_08         C28     C27     C26     C25         179.37  30.0 3
3PH Var_09         C29     C28     C27     C26        -179.20  30.0 3
3PH Var_10         C2A     C29     C28     C27         179.09  30.0 3
3PH Var_11         C2B     C2A     C29     C28        -179.37  30.0 3
3PH Var_12         C2C     C2B     C2A     C29         179.23  30.0 3
3PH Var_13         C2D     C2C     C2B     C2A        -179.58  30.0 3
3PH Var_14         C2E     C2D     C2C     C2B         179.58  30.0 3
3PH Var_15         C2F     C2E     C2D     C2C        -179.71  30.0 3
3PH Var_16         C2G     C2F     C2E     C2D         179.83  30.0 3
3PH Var_17         C2H     C2G     C2F     C2E        -179.74  30.0 3
3PH Var_18         C2I     C2H     C2G     C2F        -179.89  30.0 3
3PH Var_19         O32     C31     O31     C3           -2.70  30.0 3
3PH Var_20         C33     C32     C31     O31         179.07  30.0 3
3PH Var_21         C34     C33     C32     C31         177.22  30.0 3
3PH Var_22         C35     C34     C33     C32         179.82  30.0 3
3PH Var_23         C36     C35     C34     C33         179.64  30.0 3
3PH Var_24         C37     C36     C35     C34         179.81  30.0 3
3PH Var_25         C38     C37     C36     C35        -179.40  30.0 3
3PH Var_26         C39     C38     C37     C36         179.69  30.0 3
3PH Var_27         C3A     C39     C38     C37        -179.38  30.0 3
3PH Var_28         C3B     C3A     C39     C38         179.68  30.0 3
3PH Var_29         C3C     C3B     C3A     C39        -179.68  30.0 3
3PH Var_30         C3D     C3C     C3B     C3A         179.86  30.0 3
3PH Var_31         C3E     C3D     C3C     C3B        -179.93  30.0 3
3PH Var_32         C3F     C3E     C3D     C3C        -179.94  30.0 3
3PH Var_33         C3G     C3F     C3E     C3D        -179.94  30.0 3
3PH Var_34         C3H     C3G     C3F     C3E        -179.76  30.0 3
3PH Var_35         C3I     C3H     C3G     C3F         179.98  30.0 3
3PH Var_36        H2I1     C2I     C2H     C2G         -59.10  30.0 3
3PH Var_37         H31     C3      O31     C31          67.96  30.0 1
3PH Var_38        H3I1     C3I     C3H     C3G         -59.35  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
3PH 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
3PH plan-1    O21 0.020
3PH plan-1    C21 0.020
3PH plan-1    O22 0.020
3PH plan-1    C22 0.020
3PH plan-2    O31 0.020
3PH plan-2    C31 0.020
3PH plan-2    O32 0.020
3PH plan-2    C32 0.020
