# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 07:20:06 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/l/LP4.cif
#   Ligand name: 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-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)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Fri Sep  4 11:42:20 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
LP4 LP4 '2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose' ligand 112 48 . 
2020-09-04 2020-09-04
;
CIF prepared directly in eLBOW
;
#
data_comp_LP4
#
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
LP4         C1     C   CH1    0   0.309   -4.6964    3.1486   -0.2687
LP4         O1     O   OH1    0  -0.650   -4.5983    4.3186    0.4491
LP4         C2     C   CH1    0  -0.162   -3.5212    2.2442    0.1033
LP4         N2     N   NH1    0  -0.644   -2.2675    2.8293   -0.2943
LP4         C3     C   CH1    0   0.010   -3.7062    0.8902   -0.5741
LP4         O3     O   O2     0  -0.466   -2.7204    0.0110   -0.0530
LP4         C4     C   CH1    0   0.076   -5.0812    0.2802   -0.3196
LP4         O4     O   O2     0  -0.660   -5.2324   -0.8576   -1.1060
LP4         C5     C   CH1    0  -0.028   -6.1427    1.3276   -0.6747
LP4         O5     O   O2     0  -0.500   -5.9018    2.5110    0.0655
LP4         C6     C   CH2    0  -0.157   -7.5450    0.8596   -0.3597
LP4         O6     O   OH1    0  -0.676   -8.4568    1.8381   -0.8104
LP4         C7     C   C      0   0.577   -1.1813    2.9337    0.4953
LP4         O7     O   O      0  -0.495   -1.1842    2.6621    1.6858
LP4         C8     C   CH2    0  -0.619    0.0718    3.3757   -0.2305
LP4         C16    C   CH1    0   0.043    0.9505    4.3085    0.5938
LP4         C17    C   CH2    0  -0.449    2.2392    4.6241   -0.1581
LP4         C18    C   CH2    0  -0.412    3.2218    5.4942    0.6140
LP4         C19    C   CH2    0  -0.413    4.4976    5.7603   -0.1759
LP4         C20    C   CH2    0  -0.413    5.5139    6.6114    0.5742
LP4         C21    C   CH2    0  -0.412    6.7787    6.8741   -0.2339
LP4         C22    C   CH2    0  -0.412    7.8115    7.7140    0.5066
LP4         C23    C   CH2    0  -0.412    9.0700    7.9707   -0.3130
LP4         C24    C   CH2    0  -0.412   10.1122    8.8056    0.4203
LP4         C25    C   CH2    0  -0.406   11.3668    9.0577   -0.4065
LP4         C26    C   CH2    0  -0.419   12.4145    9.8917    0.3203
LP4         C27    C   CH3    0  -0.662   13.6612   10.1339   -0.5196
LP4         C28    C   C      0   0.618   -2.0323   -0.7893   -0.8637
LP4         C29    C   CH2    0  -0.630   -1.2053   -1.7715   -0.0816
LP4         C30    C   CH1    0   0.083   -1.0004   -3.0987   -0.8138
LP4         C31    C   CH2    0  -0.426   -0.1510   -4.0264    0.0559
LP4         C32    C   CH2    0  -0.412    0.2129   -5.3379   -0.6269
LP4         C33    C   CH2    0  -0.411    1.0671   -6.2446    0.2498
LP4         C34    C   CH2    0  -0.412    1.5054   -7.5262   -0.4480
LP4         C35    C   CH2    0  -0.411    2.3618   -8.4266    0.4333
LP4         C36    C   CH2    0  -0.412    2.9096   -9.6468   -0.2964
LP4         C37    C   CH2    0  -0.411    3.7508  -10.5547    0.5932
LP4         C38    C   CH2    0  -0.411    4.4548  -11.6664   -0.1751
LP4         C39    C   CH2    0  -0.406    5.2652  -12.5992    0.7167
LP4         C40    C   CH2    0  -0.419    6.0453  -13.6509   -0.0629
LP4         C41    C   CH3    0  -0.662    6.8396  -14.5890    0.8358
LP4         O42    O   O      0  -0.458   -2.0260   -0.6907   -2.0644
LP4         O43    O   OH1    0  -0.740   -2.2042   -3.6992   -1.1914
LP4         O44    O   OH1    0  -0.665    0.2430    5.4734    0.9676
LP4         P45    P   P      0   1.281   -5.4971   -2.3732   -0.3733
LP4         O46    O   OP    -1  -0.874   -5.9605   -3.1924   -1.5611
LP4         O47    O   OP    -1  -0.853   -4.1249   -2.7938    0.1959
LP4         O48    O   O      0  -0.870   -6.5178   -2.1181    0.7236
LP4         H1     H   HCH1   0   0.184   -4.6797    3.3366   -1.3580
LP4         HO1    H   HOH1   0   0.465   -5.1591    4.9878    0.0427
LP4         H2     H   HCH1   0   0.275   -3.5145    2.1191    1.1886
LP4         HN2    H   HNH1   0   0.398   -2.1553    3.0524   -1.2715
LP4         H3     H   HCH1   0   0.239   -3.5741    1.0158   -1.6546
LP4         H4     H   HCH1   0   0.199   -5.1766    0.0608    0.7531
LP4         H5     H   HCH1   0   0.211   -6.0744    1.5424   -1.7548
LP4         H6     H   HCH2   0   0.213   -7.7079   -0.1034   -0.8503
LP4         H6A    H   HCH2   0   0.190   -7.6332    0.6842    0.7207
LP4         HO6    H   HOH1   0   0.454   -9.3447    1.4913   -0.6886
LP4         H8     H   HCH2   0   0.274    0.6365    2.4703   -0.4765
LP4         H8A    H   HCH2   0   0.253   -0.1735    3.8480   -1.1871
LP4         H16    H   HCH1   0   0.226    1.2074    3.8100    1.5330
LP4         H17    H   HCH2   0   0.223    2.7244    3.6779   -0.4191
LP4        H17A    H   HCH2   0   0.216    1.9927    5.1056   -1.1127
LP4         H18    H   HCH2   0   0.213    2.7520    6.4462    0.8770
LP4        H18A    H   HCH2   0   0.210    3.4746    5.0043    1.5608
LP4         H19    H   HCH2   0   0.207    4.9599    4.8056   -0.4517
LP4        H19A    H   HCH2   0   0.208    4.2412    6.2532   -1.1204
LP4         H20    H   HCH2   0   0.207    5.0550    7.5663    0.8541
LP4        H20A    H   HCH2   0   0.207    5.7786    6.1159    1.5149
LP4         H21    H   HCH2   0   0.206    7.2296    5.9174   -0.5212
LP4        H21A    H   HCH2   0   0.206    6.5117    7.3740   -1.1717
LP4         H22    H   HCH2   0   0.206    7.3633    8.6715    0.7952
LP4        H22A    H   HCH2   0   0.206    8.0825    7.2132    1.4427
LP4         H23    H   HCH2   0   0.206    9.5140    7.0122   -0.6048
LP4        H23A    H   HCH2   0   0.206    8.7976    8.4729   -1.2480
LP4         H24    H   HCH2   0   0.206    9.6700    9.7649    0.7121
LP4        H24A    H   HCH2   0   0.206   10.3869    8.3034    1.3546
LP4         H25    H   HCH2   0   0.206   11.8078    8.0980   -0.6993
LP4        H25A    H   HCH2   0   0.205   11.0913    9.5594   -1.3410
LP4         H26    H   HCH2   0   0.210   11.9747   10.8510    0.6108
LP4        H26A    H   HCH2   0   0.210   12.6901    9.3909    1.2536
LP4         H27    H   HCH3   0   0.215   13.4159   10.6627   -1.4427
LP4        H27A    H   HCH3   0   0.225   14.3998   10.7311    0.0165
LP4        H27B    H   HCH3   0   0.215   14.1367    9.1915   -0.7988
LP4         H29    H   HCH2   0   0.267   -0.2292   -1.3100    0.1048
LP4        H29A    H   HCH2   0   0.255   -1.6625   -1.9393    0.8941
LP4         H30    H   HCH1   0   0.176   -0.4226   -2.8853   -1.7258
LP4         H31    H   HCH2   0   0.201    0.7704   -3.5050    0.3405
LP4        H31A    H   HCH2   0   0.204   -0.6862   -4.2325    0.9908
LP4         H32    H   HCH2   0   0.210   -0.6995   -5.8644   -0.9205
LP4        H32A    H   HCH2   0   0.200    0.7527   -5.1218   -1.5564
LP4         H33    H   HCH2   0   0.203    1.9570   -5.6969    0.5805
LP4        H33A    H   HCH2   0   0.205    0.5142   -6.4955    1.1621
LP4         H34    H   HCH2   0   0.207    0.6225   -8.0782   -0.7894
LP4        H34A    H   HCH2   0   0.204    2.0655   -7.2667   -1.3535
LP4         H35    H   HCH2   0   0.205    3.2016   -7.8467    0.8323
LP4        H35A    H   HCH2   0   0.206    1.7786   -8.7476    1.3034
LP4         H36    H   HCH2   0   0.207    2.0819  -10.2216   -0.7261
LP4        H36A    H   HCH2   0   0.205    3.5144   -9.3106   -1.1461
LP4         H37    H   HCH2   0   0.205    4.5028   -9.9530    1.1160
LP4        H37A    H   HCH2   0   0.207    3.1166  -10.9897    1.3733
LP4         H38    H   HCH2   0   0.206    3.7174  -12.2506   -0.7367
LP4        H38A    H   HCH2   0   0.205    5.1165  -11.2161   -0.9233
LP4         H39    H   HCH2   0   0.205    5.9636  -12.0087    1.3206
LP4        H39A    H   HCH2   0   0.206    4.5952  -13.0955    1.4278
LP4         H40    H   HCH2   0   0.210    5.3536  -14.2339   -0.6790
LP4        H40A    H   HCH2   0   0.210    6.7234  -13.1499   -0.7610
LP4         H41    H   HCH3   0   0.225    7.4127  -15.3123    0.2546
LP4        H41A    H   HCH3   0   0.215    7.5434  -14.0359    1.4611
LP4        H41B    H   HCH3   0   0.216    6.1801  -15.1491    1.5010
LP4        HO43    H   HOH1   0   0.455   -2.9767   -3.3478   -0.6370
LP4        HO44    H   HOH1   0   0.440    0.0524    5.9794    0.1701
#
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
LP4   C2      C1    single        1.529 0.020     1.529
LP4   C1      O5    single        1.404 0.020     1.404
LP4   C1      O1    single        1.376 0.020     1.376
LP4   C1      H1    single        0.970 0.020     1.090
LP4   O1      HO1   single        0.850 0.020     0.980
LP4   C3      C2    single        1.525 0.020     1.525
LP4   N2      C2    single        1.440 0.020     1.440
LP4   C2      H2    single        0.970 0.020     1.090
LP4   N2      C7    single        1.347 0.020     1.347
LP4   N2      HN2   single        0.860 0.020     1.020
LP4   O3      C3    single        1.420 0.020     1.420
LP4   C3      C4    single        1.526 0.020     1.526
LP4   C3      H3    single        0.970 0.020     1.090
LP4   C28     O3    single        1.331 0.020     1.331
LP4   O4      C4    single        1.391 0.020     1.391
LP4   C4      C5    single        1.533 0.020     1.533
LP4   C4      H4    single        0.970 0.020     1.090
LP4   P45     O4    single        1.704 0.020     1.704
LP4   C5      C6    single        1.511 0.020     1.511
LP4   C5      O5    single        1.416 0.020     1.416
LP4   C5      H5    single        0.970 0.020     1.090
LP4   C6      O6    single        1.411 0.020     1.411
LP4   C6      H6    single        0.970 0.020     1.090
LP4   C6      H6A   single        0.970 0.020     1.090
LP4   O6      HO6   single        0.850 0.020     0.980
LP4   C8      C7    single        1.514 0.020     1.514
LP4   C7      O7    double        1.221 0.020     1.221
LP4   C8      C16   single        1.524 0.020     1.524
LP4   C8      H8    single        0.970 0.020     1.090
LP4   C8      H8A   single        0.970 0.020     1.090
LP4   C17     C16   single        1.525 0.020     1.525
LP4   C16     O44   single        1.413 0.020     1.413
LP4   C16     H16   single        0.970 0.020     1.090
LP4   C17     C18   single        1.523 0.020     1.523
LP4   C17     H17   single        0.970 0.020     1.090
LP4   C17    H17A   single        0.970 0.020     1.090
LP4   C19     C18   single        1.524 0.020     1.524
LP4   C18     H18   single        0.970 0.020     1.090
LP4   C18    H18A   single        0.970 0.020     1.090
LP4   C19     C20   single        1.523 0.020     1.523
LP4   C19     H19   single        0.970 0.020     1.090
LP4   C19    H19A   single        0.970 0.020     1.090
LP4   C20     C21   single        1.524 0.020     1.524
LP4   C20     H20   single        0.970 0.020     1.090
LP4   C20    H20A   single        0.970 0.020     1.090
LP4   C22     C21   single        1.523 0.020     1.523
LP4   C21     H21   single        0.970 0.020     1.090
LP4   C21    H21A   single        0.970 0.020     1.090
LP4   C23     C22   single        1.524 0.020     1.524
LP4   C22     H22   single        0.970 0.020     1.090
LP4   C22    H22A   single        0.970 0.020     1.090
LP4   C24     C23   single        1.523 0.020     1.523
LP4   C23     H23   single        0.970 0.020     1.090
LP4   C23    H23A   single        0.970 0.020     1.090
LP4   C25     C24   single        1.524 0.020     1.524
LP4   C24     H24   single        0.970 0.020     1.090
LP4   C24    H24A   single        0.970 0.020     1.090
LP4   C26     C25   single        1.524 0.020     1.524
LP4   C25     H25   single        0.970 0.020     1.090
LP4   C25    H25A   single        0.970 0.020     1.090
LP4   C27     C26   single        1.523 0.020     1.523
LP4   C26     H26   single        0.970 0.020     1.090
LP4   C26    H26A   single        0.970 0.020     1.090
LP4   C27     H27   single        0.970 0.020     1.090
LP4   C27    H27A   single        0.970 0.020     1.090
LP4   C27    H27B   single        0.970 0.020     1.090
LP4   C29     C28   single        1.503 0.020     1.503
LP4   O42     C28   double        1.205 0.020     1.205
LP4   C30     C29   single        1.530 0.020     1.530
LP4   C29     H29   single        0.970 0.020     1.090
LP4   C29    H29A   single        0.970 0.020     1.090
LP4   C31     C30   single        1.529 0.020     1.529
LP4   O43     C30   single        1.397 0.020     1.397
LP4   C30     H30   single        0.970 0.020     1.090
LP4   C32     C31   single        1.523 0.020     1.523
LP4   C31     H31   single        0.970 0.020     1.090
LP4   C31    H31A   single        0.970 0.020     1.090
LP4   C33     C32   single        1.523 0.020     1.523
LP4   C32     H32   single        0.970 0.020     1.090
LP4   C32    H32A   single        0.970 0.020     1.090
LP4   C33     C34   single        1.524 0.020     1.524
LP4   C33     H33   single        0.970 0.020     1.090
LP4   C33    H33A   single        0.970 0.020     1.090
LP4   C34     C35   single        1.523 0.020     1.523
LP4   C34     H34   single        0.970 0.020     1.090
LP4   C34    H34A   single        0.970 0.020     1.090
LP4   C36     C35   single        1.524 0.020     1.524
LP4   C35     H35   single        0.970 0.020     1.090
LP4   C35    H35A   single        0.970 0.020     1.090
LP4   C36     C37   single        1.524 0.020     1.524
LP4   C36     H36   single        0.970 0.020     1.090
LP4   C36    H36A   single        0.970 0.020     1.090
LP4   C37     C38   single        1.524 0.020     1.524
LP4   C37     H37   single        0.970 0.020     1.090
LP4   C37    H37A   single        0.970 0.020     1.090
LP4   C38     C39   single        1.524 0.020     1.524
LP4   C38     H38   single        0.970 0.020     1.090
LP4   C38    H38A   single        0.970 0.020     1.090
LP4   C39     C40   single        1.524 0.020     1.524
LP4   C39     H39   single        0.970 0.020     1.090
LP4   C39    H39A   single        0.970 0.020     1.090
LP4   C40     C41   single        1.523 0.020     1.523
LP4   C40     H40   single        0.970 0.020     1.090
LP4   C40    H40A   single        0.970 0.020     1.090
LP4   C41     H41   single        0.970 0.020     1.090
LP4   C41    H41A   single        0.970 0.020     1.090
LP4   C41    H41B   single        0.970 0.020     1.090
LP4   O43    HO43   single        0.850 0.020     0.980
LP4   O44    HO44   single        0.850 0.020     0.980
LP4   O48     P45   deloc         1.520 0.020     1.520
LP4   O47     P45   deloc         1.544 0.020     1.544
LP4   P45     O46   deloc         1.515 0.020     1.515
#
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
LP4   H1      C1      O5          108.95 3.000
LP4   H1      C1      C2          109.19 3.000
LP4   O5      C1      C2          109.47 3.000
LP4   H1      C1      O1          111.61 3.000
LP4   O5      C1      O1          108.86 3.000
LP4   C2      C1      O1          108.74 3.000
LP4   HO1     O1      C1          109.22 3.000
LP4   H2      C2      C3          109.90 3.000
LP4   H2      C2      N2          108.40 3.000
LP4   C3      C2      N2          110.11 3.000
LP4   H2      C2      C1          108.31 3.000
LP4   N2      C2      C1          111.21 3.000
LP4   C3      C2      C1          108.89 3.000
LP4   HN2     N2      C7          117.46 3.000
LP4   HN2     N2      C2          117.02 3.000
LP4   C7      N2      C2          124.88 3.000
LP4   H3      C3      C4          108.60 3.000
LP4   H3      C3      O3          110.43 3.000
LP4   C4      C3      O3          108.48 3.000
LP4   H3      C3      C2          108.76 3.000
LP4   C4      C3      C2          112.97 3.000
LP4   O3      C3      C2          107.61 3.000
LP4   C28     O3      C3          120.51 3.000
LP4   H4      C4      C5          107.60 3.000
LP4   H4      C4      O4          112.27 3.000
LP4   C5      C4      O4          110.64 3.000
LP4   H4      C4      C3          108.71 3.000
LP4   C5      C4      C3          108.19 3.000
LP4   O4      C4      C3          109.31 3.000
LP4   P45     O4      C4          120.08 3.000
LP4   H5      C5      C6          108.77 3.000
LP4   H5      C5      O5          109.78 3.000
LP4   C6      C5      O5          107.92 3.000
LP4   H5      C5      C4          108.47 3.000
LP4   O5      C5      C4          109.39 3.000
LP4   C6      C5      C4          112.49 3.000
LP4   C5      O5      C1          113.65 3.000
LP4   H6A     C6      H6          106.80 3.000
LP4   H6A     C6      O6          111.90 3.000
LP4   H6      C6      O6          111.79 3.000
LP4   H6A     C6      C5          109.21 3.000
LP4   H6      C6      C5          108.51 3.000
LP4   O6      C6      C5          108.55 3.000
LP4   HO6     O6      C6          107.84 3.000
LP4   C8      C7      O7          122.30 3.000
LP4   O7      C7      N2          123.53 3.000
LP4   C8      C7      N2          114.14 3.000
LP4   H8A     C8      H8          106.02 3.000
LP4   H8A     C8      C16         109.74 3.000
LP4   H8      C8      C16         109.29 3.000
LP4   H8A     C8      C7          111.07 3.000
LP4   H8      C8      C7          107.05 3.000
LP4   C16     C8      C7          113.37 3.000
LP4   H16     C16     O44         105.43 3.000
LP4   H16     C16     C17         108.61 3.000
LP4   O44     C16     C17         112.52 3.000
LP4   H16     C16     C8          108.71 3.000
LP4   O44     C16     C8          111.04 3.000
LP4   C17     C16     C8          110.32 3.000
LP4  H17A     C17     H17         105.74 3.000
LP4  H17A     C17     C18         109.60 3.000
LP4   H17     C17     C18         109.19 3.000
LP4  H17A     C17     C16         109.26 3.000
LP4   H17     C17     C16         108.25 3.000
LP4   C18     C17     C16         114.43 3.000
LP4  H18A     C18     H18         106.29 3.000
LP4  H18A     C18     C19         109.44 3.000
LP4   H18     C18     C19         109.41 3.000
LP4  H18A     C18     C17         109.37 3.000
LP4   H18     C18     C17         110.00 3.000
LP4   C19     C18     C17         112.16 3.000
LP4  H19A     C19     H19         105.88 3.000
LP4  H19A     C19     C20         109.23 3.000
LP4   H19     C19     C20         109.22 3.000
LP4  H19A     C19     C18         109.23 3.000
LP4   H19     C19     C18         109.35 3.000
LP4   C20     C19     C18         113.63 3.000
LP4  H20A     C20     H20         106.02 3.000
LP4  H20A     C20     C21         109.43 3.000
LP4   H20     C20     C21         109.44 3.000
LP4  H20A     C20     C19         109.35 3.000
LP4   H20     C20     C19         109.47 3.000
LP4   C21     C20     C19         112.89 3.000
LP4  H21A     C21     H21         105.91 3.000
LP4  H21A     C21     C22         109.25 3.000
LP4   H21     C21     C22         109.26 3.000
LP4  H21A     C21     C20         109.29 3.000
LP4   H21     C21     C20         109.27 3.000
LP4   C22     C21     C20         113.58 3.000
LP4  H22A     C22     H22         105.99 3.000
LP4  H22A     C22     C23         109.41 3.000
LP4   H22     C22     C23         109.40 3.000
LP4  H22A     C22     C21         109.33 3.000
LP4   H22     C22     C21         109.42 3.000
LP4   C23     C22     C21         113.05 3.000
LP4  H23A     C23     H23         105.92 3.000
LP4  H23A     C23     C24         109.25 3.000
LP4   H23     C23     C24         109.29 3.000
LP4  H23A     C23     C22         109.32 3.000
LP4   H23     C23     C22         109.30 3.000
LP4   C24     C23     C22         113.48 3.000
LP4  H24A     C24     H24         105.98 3.000
LP4  H24A     C24     C25         109.40 3.000
LP4   H24     C24     C25         109.38 3.000
LP4  H24A     C24     C23         109.32 3.000
LP4   H24     C24     C23         109.38 3.000
LP4   C25     C24     C23         113.13 3.000
LP4  H25A     C25     H25         105.91 3.000
LP4  H25A     C25     C26         109.21 3.000
LP4   H25     C25     C26         109.27 3.000
LP4  H25A     C25     C24         109.36 3.000
LP4   H25     C25     C24         109.35 3.000
LP4   C26     C25     C24         113.45 3.000
LP4  H26A     C26     H26         106.02 3.000
LP4  H26A     C26     C27         109.70 3.000
LP4   H26     C26     C27         109.63 3.000
LP4  H26A     C26     C25         109.23 3.000
LP4   H26     C26     C25         109.27 3.000
LP4   C27     C26     C25         112.77 3.000
LP4  H27B     C27    H27A         107.66 3.000
LP4  H27B     C27     H27         107.44 3.000
LP4  H27A     C27     H27         107.61 3.000
LP4  H27B     C27     C26         111.12 3.000
LP4  H27A     C27     C26         111.75 3.000
LP4   H27     C27     C26         111.07 3.000
LP4   O42     C28     C29         124.68 3.000
LP4   O42     C28     O3          124.10 3.000
LP4   C29     C28     O3          111.12 3.000
LP4  H29A     C29     H29         106.62 3.000
LP4  H29A     C29     C30         110.54 3.000
LP4   H29     C29     C30         109.12 3.000
LP4  H29A     C29     C28         109.59 3.000
LP4   H29     C29     C28         107.66 3.000
LP4   C30     C29     C28         113.05 3.000
LP4   H30     C30     O43         108.16 3.000
LP4   H30     C30     C31         107.30 3.000
LP4   O43     C30     C31         111.81 3.000
LP4   H30     C30     C29         107.39 3.000
LP4   O43     C30     C29         112.76 3.000
LP4   C31     C30     C29         109.18 3.000
LP4  H31A     C31     H31         106.16 3.000
LP4  H31A     C31     C32         109.69 3.000
LP4   H31     C31     C32         108.98 3.000
LP4  H31A     C31     C30         109.13 3.000
LP4   H31     C31     C30         109.02 3.000
LP4   C32     C31     C30         113.59 3.000
LP4  H32A     C32     H32         106.14 3.000
LP4  H32A     C32     C33         109.22 3.000
LP4   H32     C32     C33         109.62 3.000
LP4  H32A     C32     C31         109.15 3.000
LP4   H32     C32     C31         109.61 3.000
LP4   C33     C32     C31         112.87 3.000
LP4  H33A     C33     H33         105.83 3.000
LP4  H33A     C33     C34         109.50 3.000
LP4   H33     C33     C34         108.96 3.000
LP4  H33A     C33     C32         109.42 3.000
LP4   H33     C33     C32         109.36 3.000
LP4   C34     C33     C32         113.48 3.000
LP4  H34A     C34     H34         105.88 3.000
LP4  H34A     C34     C35         109.30 3.000
LP4   H34     C34     C35         109.60 3.000
LP4  H34A     C34     C33         109.04 3.000
LP4   H34     C34     C33         109.55 3.000
LP4   C35     C34     C33         113.20 3.000
LP4  H35A     C35     H35         105.89 3.000
LP4  H35A     C35     C36         109.70 3.000
LP4   H35     C35     C36         108.83 3.000
LP4  H35A     C35     C34         109.47 3.000
LP4   H35     C35     C34         109.19 3.000
LP4   C36     C35     C34         113.48 3.000
LP4  H36A     C36     H36         105.89 3.000
LP4  H36A     C36     C37         109.31 3.000
LP4   H36     C36     C37         109.47 3.000
LP4  H36A     C36     C35         108.91 3.000
LP4   H36     C36     C35         109.66 3.000
LP4   C37     C36     C35         113.33 3.000
LP4  H37A     C37     H37         106.00 3.000
LP4  H37A     C37     C38         109.68 3.000
LP4   H37     C37     C38         108.91 3.000
LP4  H37A     C37     C36         109.43 3.000
LP4   H37     C37     C36         109.28 3.000
LP4   C38     C37     C36         113.28 3.000
LP4  H38A     C38     H38         105.99 3.000
LP4  H38A     C38     C39         109.27 3.000
LP4   H38     C38     C39         109.36 3.000
LP4  H38A     C38     C37         108.88 3.000
LP4   H38     C38     C37         109.67 3.000
LP4   C39     C38     C37         113.41 3.000
LP4  H39A     C39     H39         106.02 3.000
LP4  H39A     C39     C40         109.41 3.000
LP4   H39     C39     C40         109.12 3.000
LP4  H39A     C39     C38         109.38 3.000
LP4   H39     C39     C38         109.36 3.000
LP4   C40     C39     C38         113.29 3.000
LP4  H40A     C40     H40         106.04 3.000
LP4  H40A     C40     C41         109.58 3.000
LP4   H40     C40     C41         109.50 3.000
LP4  H40A     C40     C39         109.12 3.000
LP4   H40     C40     C39         109.40 3.000
LP4   C41     C40     C39         112.97 3.000
LP4  H41B     C41    H41A         107.48 3.000
LP4  H41B     C41     H41         107.58 3.000
LP4  H41A     C41     H41         107.61 3.000
LP4  H41B     C41     C40         111.14 3.000
LP4  H41A     C41     C40         111.23 3.000
LP4   H41     C41     C40         111.60 3.000
LP4  HO43     O43     C30         111.08 3.000
LP4  HO44     O44     C16         108.24 3.000
LP4   O48     P45     O47         112.12 3.000
LP4   O47     P45     O46         114.42 3.000
LP4   O48     P45     O46         116.81 3.000
LP4   O46     P45     O4          101.03 3.000
LP4   O47     P45     O4          105.24 3.000
LP4   O48     P45     O4          105.39 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
LP4 CONST_01   C8      C7      N2      C2          180.00   0.0 0
LP4 CONST_02   O7      C7      N2      C2            0.00   0.0 0
LP4 CONST_03   HN2     N2      C7      O7          180.00   0.0 0
LP4   Var_01   C29     C28     O3      C3          180.00  30.0 2
LP4   Var_02   O48     P45     O4      C4           43.50  30.0 2
LP4   Var_03   C16     C8      C7      N2          142.82  30.0 1
LP4   Var_04   C30     C29     C28     O3          149.76  30.0 1
LP4   Var_05   C19     C18     C17     C16         179.17  30.0 3
LP4   Var_06   C20     C19     C18     C17        -179.14  30.0 1
LP4   Var_07   C21     C20     C19     C18        -179.65  30.0 3
LP4   Var_08   C22     C21     C20     C19        -179.49  30.0 3
LP4   Var_09   C23     C22     C21     C20        -179.92  30.0 2
LP4   Var_10   C24     C23     C22     C21        -179.78  30.0 1
LP4   Var_11   C25     C24     C23     C22        -179.98  30.0 1
LP4   Var_12   C26     C25     C24     C23        -179.97  30.0 1
LP4   Var_13   C27     C26     C25     C24         179.99  30.0 1
LP4   Var_14   C33     C32     C31     C30         179.58  30.0 2
LP4   Var_15   C34     C33     C32     C31        -176.73  30.0 1
LP4   Var_16   C35     C34     C33     C32         179.87  30.0 3
LP4   Var_17   C36     C35     C34     C33        -174.70  30.0 3
LP4   Var_18   C37     C36     C35     C34        -179.25  30.0 2
LP4   Var_19   C38     C37     C36     C35        -172.05  30.0 3
LP4   Var_20   C39     C38     C37     C36        -178.38  30.0 3
LP4   Var_21   C40     C39     C38     C37        -176.01  30.0 3
LP4   Var_22   C41     C40     C39     C38        -179.34  30.0 3
LP4   Var_23   H27     C27     C26     C25          59.88  30.0 3
LP4   Var_24   H41     C41     C40     C39        -178.25  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
LP4 plan-1    C2  0.020
LP4 plan-1    N2  0.020
LP4 plan-1    C7  0.020
LP4 plan-1    O7  0.020
LP4 plan-1    C8  0.020
LP4 plan-1    HN2 0.020
LP4 plan-2    O3  0.020
LP4 plan-2    C28 0.020
LP4 plan-2    C29 0.020
LP4 plan-2    O42 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
LP4 chir_01   C1      C2      O5      O1    negativ
LP4 chir_02   C2      N2      C3      C1    positiv
LP4 chir_03   C3      O3      C4      C2    negativ
LP4 chir_04   C4      O4      C3      C5    negativ
LP4 chir_05   C5      O5      C4      C6    negativ
LP4 chir_06   C16     C8      C17     O44   negativ
LP4 chir_07   C30     C29     C31     O43   negativ
#
