# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 04:20:51 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/l/LP5.cif
#   Ligand name: 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)O[P](O)(O)=O
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Fri Sep  4 11:48:04 2020
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
LP5 LP5 '2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose' ligand 112 48 . 
2020-09-04 2020-09-04
;
CIF prepared directly in eLBOW
;
#
data_comp_LP5
#
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
LP5         O48    O   OP    -1  -0.810    4.2374    1.8034    3.3687
LP5         P45    P   P      0   1.275    3.9141    3.2725    3.1578
LP5         O46    O   OP    -1  -0.863    2.8815    3.8385    4.1491
LP5         O47    O   O      0  -0.847    5.0605    4.2075    2.8360
LP5         O1     O   O2     0  -0.669    3.0446    3.2588    1.6460
LP5         C1     C   CH1    0   0.263    1.9239    2.4881    1.7347
LP5         C2     C   CH1    0  -0.135    1.7476    1.4953    0.5925
LP5         N2     N   NH1    0  -0.672    1.5066    2.2003   -0.6491
LP5         C7     C   C      0   0.563    1.6732    1.6437   -1.8648
LP5         C8     C   CH2    0  -0.608    1.4935    2.5987   -3.0262
LP5         C16    C   CH1    0   0.056    2.0549    2.0642   -4.3407
LP5         O44    O   OH1    0  -0.680    3.4204    1.7229   -4.2162
LP5         C17    C   CH2    0  -0.433    1.9272    3.1146   -5.4335
LP5         C18    C   CH2    0  -0.415    2.3759    2.6397   -6.8096
LP5         C19    C   CH2    0  -0.413    2.2440    3.7214   -7.8749
LP5         C20    C   CH2    0  -0.412    2.7056    3.2644   -9.2528
LP5         C21    C   CH2    0  -0.411    2.6054    4.3514  -10.3156
LP5         C22    C   CH2    0  -0.411    3.0786    3.8943  -11.6897
LP5         C23    C   CH2    0  -0.411    2.9966    4.9836  -12.7517
LP5         C24    C   CH2    0  -0.411    3.4801    4.5258  -14.1221
LP5         C25    C   CH2    0  -0.406    3.4115    5.6167  -15.1833
LP5         C26    C   CH2    0  -0.420    3.9068    5.1612  -16.5504
LP5         C27    C   CH3    0  -0.661    3.8427    6.2601  -17.6022
LP5         O7     O   O      0  -0.492    1.9235    0.4559   -2.0159
LP5         C3     C   CH1    0  -0.022    0.5574    0.5902    0.9856
LP5         C4     C   CH1    0   0.009   -0.6861    1.4201    1.3684
LP5         C5     C   CH1    0  -0.069   -0.3548    2.6496    2.2416
LP5         O5     O   O2     0  -0.504    0.7838    3.3275    1.7462
LP5         C6     C   CH2    0  -0.204   -0.2173    2.3589    3.7493
LP5         O6     O   OH1    0  -0.722    0.2637    3.4684    4.4510
LP5         O4     O   OH1    0  -0.665   -1.3874    1.7889    0.2005
LP5         O3     O   O2     0  -0.481    0.9011   -0.1551    2.1601
LP5         C28    C   C      0   0.614    1.8846   -1.0609    2.1340
LP5         O42    O   O      0  -0.432    2.3624   -1.4922    1.1188
LP5         C29    C   CH2    0  -0.633    2.3220   -1.3856    3.5366
LP5         C30    C   CH1    0   0.070    3.3294   -2.5148    3.6371
LP5         O43    O   OH1    0  -0.676    2.7328   -3.6693    3.0766
LP5         C31    C   CH2    0  -0.462    3.7418   -2.7815    5.0874
LP5         C32    C   CH2    0  -0.454    4.2302   -1.5725    5.8807
LP5         C33    C   CH2    0  -0.422    5.4076   -0.8201    5.2705
LP5         C34    C   CH2    0  -0.395    5.7929    0.4027    6.0948
LP5         C35    C   CH2    0  -0.423    6.8007    1.3094    5.4027
LP5         C36    C   CH2    0  -0.408    7.1068    2.5772    6.1901
LP5         C37    C   CH2    0  -0.423    7.9195    3.5877    5.3910
LP5         C38    C   CH2    0  -0.411    8.2621    4.8470    6.1767
LP5         C39    C   CH2    0  -0.406    9.1007    5.8418    5.3848
LP5         C40    C   CH2    0  -0.418    9.4303    7.1116    6.1603
LP5         C41    C   CH3    0  -0.663   10.2819    8.0870    5.3600
LP5         H1     H   HCH1   0   0.206    1.9476    1.8879    2.6489
LP5         H2     H   HCH1   0   0.280    2.6498    0.8895    0.4913
LP5         HN2    H   HNH1   0   0.404    1.4185    3.2046   -0.6020
LP5         H81    H   HCH2   0   0.278    0.4220    2.7914   -3.1435
LP5         H82    H   HCH2   0   0.262    1.9527    3.5626   -2.7859
LP5         H16    H   HCH1   0   0.202    1.4661    1.1856   -4.6398
LP5        HO44    H   HOH1   0   0.446    3.4735    0.9417   -3.6559
LP5        H171    H   HCH2   0   0.216    2.4983    4.0036   -5.1415
LP5        H172    H   HCH2   0   0.222    0.8806    3.4303   -5.4831
LP5        H181    H   HCH2   0   0.207    1.7849    1.7654   -7.1047
LP5        H182    H   HCH2   0   0.216    3.4153    2.3049   -6.7650
LP5        H191    H   HCH2   0   0.207    1.2019    4.0543   -7.9322
LP5        H192    H   HCH2   0   0.207    2.8247    4.5997   -7.5708
LP5        H201    H   HCH2   0   0.206    2.1157    2.3953   -9.5650
LP5        H202    H   HCH2   0   0.206    3.7427    2.9169   -9.1887
LP5        H211    H   HCH2   0   0.206    1.5683    4.6978  -10.3851
LP5        H212    H   HCH2   0   0.206    3.1930    5.2210  -10.0001
LP5        H221    H   HCH2   0   0.206    2.4858    3.0298  -12.0094
LP5        H222    H   HCH2   0   0.205    4.1125    3.5392  -11.6158
LP5        H231    H   HCH2   0   0.206    3.5867    5.8489  -12.4294
LP5        H232    H   HCH2   0   0.206    1.9625    5.3367  -12.8307
LP5        H241    H   HCH2   0   0.206    2.8864    3.6640  -14.4476
LP5        H242    H   HCH2   0   0.205    4.5119    4.1664  -14.0396
LP5        H251    H   HCH2   0   0.205    2.3792    5.9731  -15.2724
LP5        H252    H   HCH2   0   0.205    4.0007    6.4803  -14.8544
LP5        H261    H   HCH2   0   0.210    3.3162    4.3010  -16.8810
LP5        H262    H   HCH2   0   0.209    4.9368    4.8025  -16.4599
LP5        H271    H   HCH3   0   0.215    4.4394    7.1247  -17.3046
LP5        H272    H   HCH3   0   0.215    2.8182    6.6056  -17.7521
LP5        H273    H   HCH3   0   0.225    4.2188    5.9162  -18.5664
LP5         H3     H   HCH1   0   0.274    0.3020   -0.0937    0.1726
LP5         H4     H   HCH1   0   0.255   -1.3687    0.7703    1.9258
LP5         H5     H   HCH1   0   0.244   -1.1852    3.3534    2.1248
LP5         H61    H   HCH2   0   0.198    0.3902    1.4663    3.9371
LP5         H62    H   HCH2   0   0.218   -1.2192    2.1179    4.1201
LP5         HO6    H   HOH1   0   0.451    1.2400    3.5756    4.2804
LP5         HO4    H   HOH1   0   0.442   -0.8366    2.3885   -0.3135
LP5        H291    H   HCH2   0   0.273    1.4464   -1.5862    4.1620
LP5        H292    H   HCH2   0   0.303    2.7701   -0.4616    3.9202
LP5         H30    H   HCH1   0   0.201    4.2214   -2.2303    3.0621
LP5        HO43    H   HOH1   0   0.447    3.3652   -4.3920    3.1400
LP5        H311    H   HCH2   0   0.224    4.5263   -3.5468    5.0779
LP5        H312    H   HCH2   0   0.225    2.8848   -3.2221    5.6073
LP5        H321    H   HCH2   0   0.214    3.4021   -0.8705    6.0229
LP5        H322    H   HCH2   0   0.223    4.5005   -1.9127    6.8852
LP5        H331    H   HCH2   0   0.229    5.1483   -0.4739    4.2675
LP5        H332    H   HCH2   0   0.197    6.2633   -1.4963    5.1627
LP5        H341    H   HCH2   0   0.200    4.8865    0.9903    6.2733
LP5        H342    H   HCH2   0   0.190    6.1638    0.0942    7.0794
LP5        H351    H   HCH2   0   0.241    6.3705    1.5937    4.4407
LP5        H352    H   HCH2   0   0.184    7.7314    0.7651    5.2033
LP5        H361    H   HCH2   0   0.198    6.1617    3.0445    6.4905
LP5        H362    H   HCH2   0   0.194    7.6306    2.3275    7.1204
LP5        H371    H   HCH2   0   0.195    8.8461    3.1180    5.0402
LP5        H372    H   HCH2   0   0.220    7.3490    3.8576    4.4951
LP5        H381    H   HCH2   0   0.201    8.7976    4.5722    7.0927
LP5        H382    H   HCH2   0   0.203    7.3357    5.3323    6.5050
LP5        H391    H   HCH2   0   0.205    8.5731    6.1087    4.4620
LP5        H392    H   HCH2   0   0.204   10.0327    5.3593    5.0685
LP5        H401    H   HCH2   0   0.209    8.4996    7.5995    6.4666
LP5        H402    H   HCH2   0   0.209    9.9496    6.8451    7.0863
LP5        H411    H   HCH3   0   0.216    9.7792    8.3807    4.4366
LP5        H412    H   HCH3   0   0.215   11.2376    7.6378    5.0833
LP5        H413    H   HCH3   0   0.225   10.4944    8.9959    5.9241
#
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
LP5   O48     P45   deloc         1.519 0.020     1.519
LP5   P45     O1    single        1.744 0.020     1.744
LP5   P45     O47   deloc         1.514 0.020     1.514
LP5   P45     O46   deloc         1.539 0.020     1.539
LP5   O1      C1    single        1.363 0.020     1.363
LP5   C1      C2    single        1.524 0.020     1.524
LP5   C1      O5    single        1.416 0.020     1.416
LP5   C1      H1    single        0.970 0.020     1.090
LP5   C2      C3    single        1.546 0.020     1.546
LP5   C2      N2    single        1.448 0.020     1.448
LP5   C2      H2    single        0.970 0.020     1.090
LP5   N2      C7    single        1.347 0.020     1.347
LP5   N2      HN2   single        0.860 0.020     1.020
LP5   C7      O7    double        1.223 0.020     1.223
LP5   C7      C8    single        1.514 0.020     1.514
LP5   C8      C16   single        1.526 0.020     1.526
LP5   C8      H81   single        0.970 0.020     1.090
LP5   C8      H82   single        0.970 0.020     1.090
LP5   C16     C17   single        1.521 0.020     1.521
LP5   C16     O44   single        1.413 0.020     1.413
LP5   C16     H16   single        0.970 0.020     1.090
LP5   O44    HO44   single        0.850 0.020     0.980
LP5   C17     C18   single        1.523 0.020     1.523
LP5   C17    H171   single        0.970 0.020     1.090
LP5   C17    H172   single        0.970 0.020     1.090
LP5   C18     C19   single        1.524 0.020     1.524
LP5   C18    H181   single        0.970 0.020     1.090
LP5   C18    H182   single        0.970 0.020     1.090
LP5   C19     C20   single        1.523 0.020     1.523
LP5   C19    H191   single        0.970 0.020     1.090
LP5   C19    H192   single        0.970 0.020     1.090
LP5   C20     C21   single        1.524 0.020     1.524
LP5   C20    H201   single        0.970 0.020     1.090
LP5   C20    H202   single        0.970 0.020     1.090
LP5   C21     C22   single        1.524 0.020     1.524
LP5   C21    H211   single        0.970 0.020     1.090
LP5   C21    H212   single        0.970 0.020     1.090
LP5   C22     C23   single        1.524 0.020     1.524
LP5   C22    H221   single        0.970 0.020     1.090
LP5   C22    H222   single        0.970 0.020     1.090
LP5   C23     C24   single        1.524 0.020     1.524
LP5   C23    H231   single        0.970 0.020     1.090
LP5   C23    H232   single        0.970 0.020     1.090
LP5   C24     C25   single        1.523 0.020     1.523
LP5   C24    H241   single        0.970 0.020     1.090
LP5   C24    H242   single        0.970 0.020     1.090
LP5   C25     C26   single        1.524 0.020     1.524
LP5   C25    H251   single        0.970 0.020     1.090
LP5   C25    H252   single        0.970 0.020     1.090
LP5   C26     C27   single        1.522 0.020     1.522
LP5   C26    H261   single        0.970 0.020     1.090
LP5   C26    H262   single        0.970 0.020     1.090
LP5   C27    H271   single        0.970 0.020     1.090
LP5   C27    H272   single        0.970 0.020     1.090
LP5   C27    H273   single        0.970 0.020     1.090
LP5   C3      O3    single        1.433 0.020     1.433
LP5   C3      C4    single        1.543 0.020     1.543
LP5   C3      H3    single        0.970 0.020     1.090
LP5   C4      O4    single        1.411 0.020     1.411
LP5   C4      C5    single        1.544 0.020     1.544
LP5   C4      H4    single        0.970 0.020     1.090
LP5   C5      C6    single        1.542 0.020     1.542
LP5   C5      O5    single        1.415 0.020     1.415
LP5   C5      H5    single        0.970 0.020     1.090
LP5   C6      O6    single        1.398 0.020     1.398
LP5   C6      H61   single        0.970 0.020     1.090
LP5   C6      H62   single        0.970 0.020     1.090
LP5   O6      HO6   single        0.850 0.020     0.980
LP5   O4      HO4   single        0.850 0.020     0.980
LP5   O3      C28   single        1.337 0.020     1.337
LP5   C28     C29   single        1.505 0.020     1.505
LP5   C28     O42   double        1.202 0.020     1.202
LP5   C29     C30   single        1.517 0.020     1.517
LP5   C29    H291   single        0.970 0.020     1.090
LP5   C29    H292   single        0.970 0.020     1.090
LP5   C30     C31   single        1.531 0.020     1.531
LP5   C30     O43   single        1.415 0.020     1.415
LP5   C30     H30   single        0.970 0.020     1.090
LP5   O43    HO43   single        0.850 0.020     0.980
LP5   C31     C32   single        1.526 0.020     1.526
LP5   C31    H311   single        0.970 0.020     1.090
LP5   C31    H312   single        0.970 0.020     1.090
LP5   C32     C33   single        1.525 0.020     1.525
LP5   C32    H321   single        0.970 0.020     1.090
LP5   C32    H322   single        0.970 0.020     1.090
LP5   C33     C34   single        1.524 0.020     1.524
LP5   C33    H331   single        0.970 0.020     1.090
LP5   C33    H332   single        0.970 0.020     1.090
LP5   C34     C35   single        1.522 0.020     1.522
LP5   C34    H341   single        0.970 0.020     1.090
LP5   C34    H342   single        0.970 0.020     1.090
LP5   C35     C36   single        1.523 0.020     1.523
LP5   C35    H351   single        0.970 0.020     1.090
LP5   C35    H352   single        0.970 0.020     1.090
LP5   C36     C37   single        1.523 0.020     1.523
LP5   C36    H361   single        0.970 0.020     1.090
LP5   C36    H362   single        0.970 0.020     1.090
LP5   C37     C38   single        1.523 0.020     1.523
LP5   C37    H371   single        0.970 0.020     1.090
LP5   C37    H372   single        0.970 0.020     1.090
LP5   C38     C39   single        1.523 0.020     1.523
LP5   C38    H381   single        0.970 0.020     1.090
LP5   C38    H382   single        0.970 0.020     1.090
LP5   C39     C40   single        1.524 0.020     1.524
LP5   C39    H391   single        0.970 0.020     1.090
LP5   C39    H392   single        0.970 0.020     1.090
LP5   C40     C41   single        1.522 0.020     1.522
LP5   C40    H401   single        0.970 0.020     1.090
LP5   C40    H402   single        0.970 0.020     1.090
LP5   C41    H411   single        0.970 0.020     1.090
LP5   C41    H412   single        0.970 0.020     1.090
LP5   C41    H413   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
LP5   O1      P45     O47         101.43 3.000
LP5   O47     P45     O46         114.69 3.000
LP5   O1      P45     O46         103.11 3.000
LP5   O46     P45     O48         114.14 3.000
LP5   O47     P45     O48         117.75 3.000
LP5   O1      P45     O48         102.64 3.000
LP5   C1      O1      P45         110.97 3.000
LP5   H1      C1      O5          109.64 3.000
LP5   H1      C1      C2          105.75 3.000
LP5   O5      C1      C2          107.41 3.000
LP5   H1      C1      O1          110.29 3.000
LP5   O5      C1      O1          109.11 3.000
LP5   C2      C1      O1          114.51 3.000
LP5   H2      C2      C3          109.57 3.000
LP5   H2      C2      N2          109.17 3.000
LP5   C3      C2      N2          112.02 3.000
LP5   H2      C2      C1          109.60 3.000
LP5   N2      C2      C1          110.17 3.000
LP5   C3      C2      C1          106.26 3.000
LP5   HN2     N2      C7          117.64 3.000
LP5   HN2     N2      C2          117.32 3.000
LP5   C7      N2      C2          123.50 3.000
LP5   O7      C7      C8          122.81 3.000
LP5   C8      C7      N2          114.63 3.000
LP5   O7      C7      N2          122.54 3.000
LP5   H82     C8      H81         106.21 3.000
LP5   H82     C8      C16         110.08 3.000
LP5   H81     C8      C16         109.23 3.000
LP5   H82     C8      C7          109.71 3.000
LP5   H81     C8      C7          108.01 3.000
LP5   C16     C8      C7          113.33 3.000
LP5   H16     C16     C17         108.15 3.000
LP5   H16     C16     O44         110.40 3.000
LP5   C17     C16     O44         108.13 3.000
LP5   H16     C16     C8          108.50 3.000
LP5   O44     C16     C8          111.36 3.000
LP5   C17     C16     C8          110.24 3.000
LP5  HO44     O44     C16         107.49 3.000
LP5  H172     C17    H171         106.05 3.000
LP5  H172     C17     C18         109.31 3.000
LP5  H171     C17     C18         109.87 3.000
LP5  H172     C17     C16         108.19 3.000
LP5  H171     C17     C16         108.96 3.000
LP5   C18     C17     C16         114.14 3.000
LP5  H182     C18    H181         106.23 3.000
LP5  H182     C18     C19         109.17 3.000
LP5  H181     C18     C19         109.36 3.000
LP5  H182     C18     C17         109.80 3.000
LP5  H181     C18     C17         109.46 3.000
LP5   C19     C18     C17         112.63 3.000
LP5  H192     C19    H191         105.96 3.000
LP5  H192     C19     C20         109.32 3.000
LP5  H191     C19     C20         109.40 3.000
LP5  H192     C19     C18         109.21 3.000
LP5  H191     C19     C18         109.55 3.000
LP5   C20     C19     C18         113.15 3.000
LP5  H202     C20    H201         105.95 3.000
LP5  H202     C20     C21         109.23 3.000
LP5  H201     C20     C21         109.37 3.000
LP5  H202     C20     C19         109.21 3.000
LP5  H201     C20     C19         109.42 3.000
LP5   C21     C20     C19         113.39 3.000
LP5  H212     C21    H211         105.96 3.000
LP5  H212     C21     C22         109.34 3.000
LP5  H211     C21     C22         109.37 3.000
LP5  H212     C21     C20         109.27 3.000
LP5  H211     C21     C20         109.40 3.000
LP5   C22     C21     C20         113.24 3.000
LP5  H222     C22    H221         105.94 3.000
LP5  H222     C22     C23         109.24 3.000
LP5  H221     C22     C23         109.36 3.000
LP5  H222     C22     C21         109.24 3.000
LP5  H221     C22     C21         109.37 3.000
LP5   C23     C22     C21         113.42 3.000
LP5  H232     C23    H231         105.96 3.000
LP5  H232     C23     C24         109.36 3.000
LP5  H231     C23     C24         109.33 3.000
LP5  H232     C23     C22         109.37 3.000
LP5  H231     C23     C22         109.30 3.000
LP5   C24     C23     C22         113.27 3.000
LP5  H242     C24    H241         105.94 3.000
LP5  H242     C24     C25         109.25 3.000
LP5  H241     C24     C25         109.38 3.000
LP5  H242     C24     C23         109.25 3.000
LP5  H241     C24     C23         109.36 3.000
LP5   C25     C24     C23         113.39 3.000
LP5  H252     C25    H251         105.94 3.000
LP5  H252     C25     C26         109.27 3.000
LP5  H251     C25     C26         109.30 3.000
LP5  H252     C25     C24         109.33 3.000
LP5  H251     C25     C24         109.39 3.000
LP5   C26     C25     C24         113.35 3.000
LP5  H262     C26    H261         105.97 3.000
LP5  H262     C26     C27         109.47 3.000
LP5  H261     C26     C27         109.63 3.000
LP5  H262     C26     C25         109.25 3.000
LP5  H261     C26     C25         109.30 3.000
LP5   C27     C26     C25         112.98 3.000
LP5  H273     C27    H272         107.58 3.000
LP5  H273     C27    H271         107.59 3.000
LP5  H272     C27    H271         107.44 3.000
LP5  H273     C27     C26         111.63 3.000
LP5  H272     C27     C26         111.27 3.000
LP5  H271     C27     C26         111.12 3.000
LP5   H3      C3      O3          109.90 3.000
LP5   H3      C3      C4          109.44 3.000
LP5   O3      C3      C4          105.64 3.000
LP5   H3      C3      C2          110.93 3.000
LP5   C4      C3      C2          111.62 3.000
LP5   O3      C3      C2          109.16 3.000
LP5   H4      C4      O4          105.46 3.000
LP5   H4      C4      C5          108.57 3.000
LP5   O4      C4      C5          111.50 3.000
LP5   H4      C4      C3          108.02 3.000
LP5   C5      C4      C3          113.31 3.000
LP5   O4      C4      C3          109.61 3.000
LP5   H5      C5      C6          107.05 3.000
LP5   H5      C5      O5          105.37 3.000
LP5   C6      C5      O5          111.16 3.000
LP5   H5      C5      C4          106.79 3.000
LP5   O5      C5      C4          110.87 3.000
LP5   C6      C5      C4          114.96 3.000
LP5   C5      O5      C1          111.52 3.000
LP5   H62     C6      H61         105.66 3.000
LP5   H62     C6      O6          108.63 3.000
LP5   H61     C6      O6          111.69 3.000
LP5   H62     C6      C5          106.92 3.000
LP5   H61     C6      C5          111.76 3.000
LP5   O6      C6      C5          111.83 3.000
LP5   HO6     O6      C6          109.65 3.000
LP5   HO4     O4      C4          108.68 3.000
LP5   C28     O3      C3          120.85 3.000
LP5   C29     C28     O42         126.46 3.000
LP5   O42     C28     O3          123.49 3.000
LP5   C29     C28     O3          109.99 3.000
LP5  H292     C29    H291         106.35 3.000
LP5  H292     C29     C30         109.44 3.000
LP5  H291     C29     C30         110.92 3.000
LP5  H292     C29     C28         105.26 3.000
LP5  H291     C29     C28         109.85 3.000
LP5   C30     C29     C28         114.55 3.000
LP5   H30     C30     C31         108.79 3.000
LP5   H30     C30     O43         110.25 3.000
LP5   C31     C30     O43         110.28 3.000
LP5   H30     C30     C29         108.17 3.000
LP5   O43     C30     C29         107.53 3.000
LP5   C31     C30     C29         111.80 3.000
LP5  HO43     O43     C30         108.03 3.000
LP5  H312     C31    H311         106.46 3.000
LP5  H312     C31     C32         108.81 3.000
LP5  H311     C31     C32         109.18 3.000
LP5  H312     C31     C30         108.00 3.000
LP5  H311     C31     C30         107.83 3.000
LP5   C32     C31     C30         116.13 3.000
LP5  H322     C32    H321         105.47 3.000
LP5  H322     C32     C33         109.27 3.000
LP5  H321     C32     C33         108.64 3.000
LP5  H322     C32     C31         108.05 3.000
LP5  H321     C32     C31         109.48 3.000
LP5   C33     C32     C31         115.47 3.000
LP5  H332     C33    H331         106.89 3.000
LP5  H332     C33     C34         110.54 3.000
LP5  H331     C33     C34         107.60 3.000
LP5  H332     C33     C32         109.75 3.000
LP5  H331     C33     C32         109.91 3.000
LP5   C34     C33     C32         112.01 3.000
LP5  H342     C34    H341         106.54 3.000
LP5  H342     C34     C35         110.60 3.000
LP5  H341     C34     C35         107.61 3.000
LP5  H342     C34     C33         110.21 3.000
LP5  H341     C34     C33         108.03 3.000
LP5   C35     C34     C33         113.54 3.000
LP5  H352     C35    H351         107.67 3.000
LP5  H352     C35     C36         109.66 3.000
LP5  H351     C35     C36         108.54 3.000
LP5  H352     C35     C34         110.43 3.000
LP5  H351     C35     C34         107.16 3.000
LP5   C36     C35     C34         113.19 3.000
LP5  H362     C36    H361         106.05 3.000
LP5  H362     C36     C37         109.96 3.000
LP5  H361     C36     C37         108.72 3.000
LP5  H362     C36     C35         110.18 3.000
LP5  H361     C36     C35         108.85 3.000
LP5   C37     C36     C35         112.84 3.000
LP5  H372     C37    H371         106.49 3.000
LP5  H372     C37     C38         109.58 3.000
LP5  H371     C37     C38         109.21 3.000
LP5  H372     C37     C36         108.33 3.000
LP5  H371     C37     C36         109.55 3.000
LP5   C38     C37     C36         113.44 3.000
LP5  H382     C38    H381         105.88 3.000
LP5  H382     C38     C39         109.39 3.000
LP5  H381     C38     C39         109.23 3.000
LP5  H382     C38     C37         109.29 3.000
LP5  H381     C38     C37         109.49 3.000
LP5   C39     C38     C37         113.30 3.000
LP5  H392     C39    H391         105.88 3.000
LP5  H392     C39     C40         109.26 3.000
LP5  H391     C39     C40         109.25 3.000
LP5  H392     C39     C38         109.31 3.000
LP5  H391     C39     C38         109.37 3.000
LP5   C40     C39     C38         113.49 3.000
LP5  H402     C40    H401         105.98 3.000
LP5  H402     C40     C41         109.59 3.000
LP5  H401     C40     C41         109.70 3.000
LP5  H402     C40     C39         109.29 3.000
LP5  H401     C40     C39         109.27 3.000
LP5   C41     C40     C39         112.79 3.000
LP5  H413     C41    H412         107.67 3.000
LP5  H413     C41    H411         107.64 3.000
LP5  H412     C41    H411         107.43 3.000
LP5  H413     C41     C40         111.78 3.000
LP5  H412     C41     C40         111.06 3.000
LP5  H411     C41     C40         111.07 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
LP5 CONST_01   O7      C7      N2      C2            0.00   0.0 0
LP5 CONST_02   C8      C7      N2      C2          180.00   0.0 0
LP5 CONST_03   HN2     N2      C7      C8            0.00   0.0 0
LP5   Var_01   C29     C28     O3      C3          180.00  30.0 3
LP5   Var_02   C16     C8      C7      N2          163.99  30.0 3
LP5   Var_03   C19     C18     C17     C16        -179.54  30.0 3
LP5   Var_04   C20     C19     C18     C17         179.30  30.0 3
LP5   Var_05   C21     C20     C19     C18        -178.71  30.0 3
LP5   Var_06   C22     C21     C20     C19         179.53  30.0 3
LP5   Var_07   C23     C22     C21     C20        -179.27  30.0 3
LP5   Var_08   C24     C23     C22     C21         179.58  30.0 3
LP5   Var_09   C25     C24     C23     C22        -179.46  30.0 3
LP5   Var_10   C26     C25     C24     C23         179.49  30.0 3
LP5   Var_11   C27     C26     C25     C24        -179.64  30.0 3
LP5   Var_12   C30     C29     C28     O3          173.62  30.0 3
LP5   Var_13   C33     C32     C31     C30         -56.58  30.0 3
LP5   Var_14   C34     C33     C32     C31         177.65  30.0 3
LP5   Var_15   C35     C34     C33     C32        -170.20  30.0 3
LP5   Var_16   C36     C35     C34     C33         175.99  30.0 3
LP5   Var_17   C37     C36     C35     C34        -169.96  30.0 3
LP5   Var_18   C38     C37     C36     C35        -178.61  30.0 3
LP5   Var_19   C39     C38     C37     C36         178.73  30.0 3
LP5   Var_20   C40     C39     C38     C37         179.23  30.0 3
LP5   Var_21   C41     C40     C39     C38         179.34  30.0 3
LP5   Var_22  H271     C27     C26     C25          58.85  30.0 3
LP5   Var_23  H411     C41     C40     C39          58.84  30.0 3
#
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
LP5 plan-1    C2  0.020
LP5 plan-1    N2  0.020
LP5 plan-1    C7  0.020
LP5 plan-1    C8  0.020
LP5 plan-1    O7  0.020
LP5 plan-1    HN2 0.020
LP5 plan-2    O3  0.020
LP5 plan-2    C28 0.020
LP5 plan-2    O42 0.020
LP5 plan-2    C29 0.020
#
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
LP5 chir_01   C1      O1      C2      O5    positiv
LP5 chir_02   C2      N2      C3      C1    positiv
LP5 chir_03   C16     O44     C8      C17   negativ
LP5 chir_04   C3      O3      C2      C4    positiv
LP5 chir_05   C4      O4      C3      C5    negativ
LP5 chir_06   C5      O5      C4      C6    negativ
LP5 chir_07   C30     O43     C31     C29   positiv
#
