# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 27 01:04:18 2021
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
#
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
 MU4  MU4  N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide  ligand  93  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MU4
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
 MU4  O23  O  OH1   0  -0.742  -19.8725   -9.5430  -36.4329
 MU4  P24  P  P     0   1.451  -18.3499   -9.5495  -36.9300
 MU4  O25  O  OH1   0  -0.732  -18.2426  -10.6899  -38.0401
 MU4  O27  O  O2    0  -0.587  -17.6290  -10.3443  -35.7579
 MU4  C28  C  CH2   0  -0.140  -17.4098   -9.7159  -34.4923
 MU4  C29  C  CT    0  -0.168  -16.8329  -10.7414  -33.5094
 MU4  C30  C  CH3   0  -0.652  -17.8292  -11.8746  -33.2571
 MU4  C31  C  CH3   0  -0.662  -15.5386  -11.3220  -34.0811
 MU4  C32  C  CH1   0  -0.044  -16.5482   -9.9392  -32.2159
 MU4  O33  O  OH1   0  -0.658  -17.7750   -9.4847  -31.6994
 MU4  C34  C  C     0   0.525  -15.7431  -10.7267  -31.1808
 MU4  O35  O  O     0  -0.480  -14.5260  -10.8236  -31.2696
 MU4  N36  N  NH1   0  -0.619  -16.4402  -11.2725  -30.1766
 MU4  C37  C  CH2   0  -0.287  -15.7706  -11.9387  -29.0831
 MU4  C38  C  CH2   0  -0.587  -15.2670  -13.3344  -29.4638
 MU4  C39  C  C     0   0.560  -14.1260  -13.7653  -28.5684
 MU4  O40  O  O     0  -0.504  -14.0788  -13.4444  -27.3879
 MU4  N41  N  NH1   0  -0.629  -13.1915  -14.5197  -29.1722
 MU4  C42  C  CH2   0  -0.296  -11.9505  -14.9277  -28.5623
 MU4  C43  C  CH2   0  -0.310  -10.7544  -14.2142  -29.1882
 MU4  C1   C  CH2   0  -0.417  -14.2702   -7.5460  -37.5792
 MU4  C10  C  CH2   0  -0.440  -13.0576   -8.0538  -33.1958
 MU4  C11  C  CH2   0  -0.439  -13.6244   -7.8132  -34.5901
 MU4  C12  C  CH2   0  -0.439  -13.0810   -8.7668  -35.6506
 MU4  C13  C  CH2   0  -0.445  -13.9738   -8.8732  -36.8865
 MU4  C14  C  CH2   0  -0.410  -13.0369   -6.8627  -38.1566
 MU4  C15  C  CH2   0  -0.416  -13.3490   -5.5333  -38.8332
 MU4  C16  C  CH3   0  -0.661  -12.1146   -4.8692  -39.4275
 MU4  C2   C  C     0   0.533  -10.5447  -12.0571  -28.0355
 MU4  C3   C  CH2   0  -0.565  -10.7399  -10.5613  -28.1624
 MU4  C4   C  CH2   0  -0.458  -12.2046  -10.1559  -28.3589
 MU4  C5   C  CH2   0  -0.439  -12.4461   -8.6805  -28.0459
 MU4  C6   C  CH2   0  -0.445  -11.6092   -7.6889  -28.8525
 MU4  C7   C  CH2   0  -0.424  -11.8591   -7.6870  -30.3597
 MU4  C8   C  CH2   0  -0.435  -13.3100   -7.3865  -30.7256
 MU4  C9   C  CH2   0  -0.422  -13.5369   -7.0139  -32.1875
 MU4  N1   N  NH1   0  -0.612  -10.8478  -12.7748  -29.1321
 MU4  O14  O  O     0  -0.502  -10.1310  -12.5797  -27.0081
 MU4  H1   H  HOH1  0   0.497  -20.3890   -8.7965  -36.7627
 MU4  H2   H  HOH1  0   0.502  -18.3368  -10.3628  -38.9442
 MU4  H3   H  HCH2  0   0.240  -16.6988   -8.8921  -34.6158
 MU4  H4   H  HCH2  0   0.254  -18.3475   -9.3035  -34.1135
 MU4  H5   H  HCH3  0   0.230  -17.4340  -12.5860  -32.5301
 MU4  H6   H  HCH3  0   0.237  -18.7890  -11.5127  -32.8886
 MU4  H7   H  HCH3  0   0.240  -18.0150  -12.4277  -34.1780
 MU4  H8   H  HCH3  0   0.238  -15.1459  -12.1201  -33.4537
 MU4  H9   H  HCH3  0   0.241  -15.7169  -11.7484  -35.0671
 MU4  H10  H  HCH3  0   0.240  -14.7589  -10.5662  -34.1823
 MU4  H11  H  HCH1  0   0.251  -15.9022   -9.0930  -32.4935
 MU4  H12  H  HOH1  0   0.463  -17.6105   -8.7581  -31.0899
 MU4  H13  H  HNH1  0   0.401  -17.4367  -11.1339  -30.1392
 MU4  H14  H  HCH2  0   0.258  -14.9341  -11.3179  -28.7594
 MU4  H15  H  HCH2  0   0.261  -16.4690  -11.9940  -28.2514
 MU4  H16  H  HCH2  0   0.277  -16.0782  -14.0630  -29.3800
 MU4  H17  H  HCH2  0   0.261  -14.9475  -13.3424  -30.5059
 MU4  H18  H  HNH1  0   0.397  -13.3099  -14.7217  -30.1522
 MU4  H19  H  HCH2  0   0.254  -12.0022  -14.7145  -27.4973
 MU4  H20  H  HCH2  0   0.253  -11.8163  -16.0059  -28.6754
 MU4  H21  H  HCH2  0   0.252   -9.8433  -14.5469  -28.6894
 MU4  H22  H  HCH2  0   0.255  -10.6624  -14.4953  -30.2378
 MU4  H23  H  HCH2  0   0.209  -14.7694   -6.8675  -36.8800
 MU4  H24  H  HCH2  0   0.217  -14.9947   -7.7216  -38.3799
 MU4  H25  H  HCH2  0   0.223  -13.3505   -9.0518  -32.8525
 MU4  H26  H  HCH2  0   0.214  -11.9633   -8.0563  -33.2390
 MU4  H27  H  HCH2  0   0.219  -13.4355   -6.7772  -34.8916
 MU4  H28  H  HCH2  0   0.209  -14.7169   -7.9074  -34.5442
 MU4  H29  H  HCH2  0   0.217  -12.9694   -9.7665  -35.2171
 MU4  H30  H  HCH2  0   0.221  -12.0702   -8.4582  -35.9336
 MU4  H31  H  HCH2  0   0.222  -14.9235   -9.3338  -36.5941
 MU4  H32  H  HCH2  0   0.212  -13.5138   -9.5588  -37.6060
 MU4  H33  H  HCH2  0   0.203  -12.5545   -7.5338  -38.8769
 MU4  H34  H  HCH2  0   0.209  -12.2974   -6.6908  -37.3667
 MU4  H35  H  HCH2  0   0.209  -13.8161   -4.8616  -38.1058
 MU4  H36  H  HCH2  0   0.208  -14.0948   -5.6920  -39.6183
 MU4  H37  H  HCH3  0   0.225  -12.3555   -3.9151  -39.8980
 MU4  H38  H  HCH3  0   0.214  -11.3617   -4.6784  -38.6599
 MU4  H39  H  HCH3  0   0.215  -11.6551   -5.5052  -40.1864
 MU4  H40  H  HCH2  0   0.259  -10.1331  -10.1860  -28.9913
 MU4  H41  H  HCH2  0   0.249  -10.3518  -10.1043  -27.2501
 MU4  H42  H  HCH2  0   0.235  -12.8357  -10.7544  -27.6956
 MU4  H43  H  HCH2  0   0.237  -12.5425  -10.3877  -29.3730
 MU4  H44  H  HCH2  0   0.223  -12.2422   -8.5181  -26.9829
 MU4  H45  H  HCH2  0   0.228  -13.5094   -8.4630  -28.1817
 MU4  H46  H  HCH2  0   0.224  -10.5462   -7.8655  -28.6616
 MU4  H47  H  HCH2  0   0.220  -11.8140   -6.6836  -28.4703
 MU4  H48  H  HCH2  0   0.214  -11.5574   -8.6434  -30.7990
 MU4  H49  H  HCH2  0   0.214  -11.2074   -6.9320  -30.8129
 MU4  H50  H  HCH2  0   0.208  -13.6734   -6.5665  -30.0962
 MU4  H51  H  HCH2  0   0.228  -13.9294   -8.2541  -30.4833
 MU4  H52  H  HCH2  0   0.210  -13.0560   -6.0539  -32.4061
 MU4  H53  H  HCH2  0   0.207  -14.6099   -6.8462  -32.3352
 MU4  H54  H  HNH1  0   0.397  -11.2118  -12.2974  -29.9395
 MU4  O1   O  O     0  -0.703  -17.8213   -8.2200  -37.2967

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
 MU4  C16  C15  single  1.522  0.020  1.522
 MU4  C15  C14  single  1.524  0.020  1.524
 MU4  C14  C1   single  1.524  0.020  1.524
 MU4  O25  P24  single  1.595  0.020  1.595
 MU4  C1   C13  single  1.526  0.020  1.526
 MU4  P24  O27  single  1.589  0.020  1.589
 MU4  P24  O23  single  1.602  0.020  1.602
 MU4  C13  C12  single  1.528  0.020  1.528
 MU4  O27  C28  single  1.430  0.020  1.430
 MU4  C12  C11  single  1.526  0.020  1.526
 MU4  C28  C29  single  1.533  0.020  1.533
 MU4  C31  C29  single  1.529  0.020  1.529
 MU4  C11  C10  single  1.524  0.020  1.524
 MU4  C29  C30  single  1.530  0.020  1.530
 MU4  C29  C32  single  1.548  0.020  1.548
 MU4  C10  C9   single  1.526  0.020  1.526
 MU4  C32  O33  single  1.407  0.020  1.407
 MU4  C32  C34  single  1.530  0.020  1.530
 MU4  C9   C8   single  1.526  0.020  1.526
 MU4  C34  O35  double  1.224  0.020  1.224
 MU4  C34  N36  single  1.339  0.020  1.339
 MU4  N36  C37  single  1.445  0.020  1.445
 MU4  C38  C37  single  1.532  0.020  1.532
 MU4  C38  C39  single  1.513  0.020  1.513
 MU4  C8   C7   single  1.526  0.020  1.526
 MU4  C7   C6   single  1.528  0.020  1.528
 MU4  N41  C39  single  1.344  0.020  1.344
 MU4  N41  C42  single  1.442  0.020  1.442
 MU4  C39  O40  double  1.224  0.020  1.224
 MU4  C43  C42  single  1.527  0.020  1.527
 MU4  C43  N1   single  1.443  0.020  1.443
 MU4  C6   C5   single  1.528  0.020  1.528
 MU4  C4   C5   single  1.527  0.020  1.527
 MU4  C4   C3   single  1.533  0.020  1.533
 MU4  N1   C2   single  1.345  0.020  1.345
 MU4  C2   C3   single  1.514  0.020  1.514
 MU4  C2   O14  double  1.225  0.020  1.225
 MU4  O23  H1   single  0.850  0.020  0.980
 MU4  O25  H2   single  0.850  0.020  0.980
 MU4  C28  H3   single  0.970  0.020  1.090
 MU4  C28  H4   single  0.970  0.020  1.090
 MU4  C30  H5   single  0.970  0.020  1.090
 MU4  C30  H6   single  0.970  0.020  1.090
 MU4  C30  H7   single  0.970  0.020  1.090
 MU4  C31  H8   single  0.970  0.020  1.090
 MU4  C31  H9   single  0.970  0.020  1.090
 MU4  C31  H10  single  0.970  0.020  1.090
 MU4  C32  H11  single  0.970  0.020  1.090
 MU4  O33  H12  single  0.850  0.020  0.980
 MU4  N36  H13  single  0.860  0.020  1.020
 MU4  C37  H14  single  0.970  0.020  1.090
 MU4  C37  H15  single  0.970  0.020  1.090
 MU4  C38  H16  single  0.970  0.020  1.090
 MU4  C38  H17  single  0.970  0.020  1.090
 MU4  N41  H18  single  0.860  0.020  1.020
 MU4  C42  H19  single  0.970  0.020  1.090
 MU4  C42  H20  single  0.970  0.020  1.090
 MU4  C43  H21  single  0.970  0.020  1.090
 MU4  C43  H22  single  0.970  0.020  1.090
 MU4  C1   H23  single  0.970  0.020  1.090
 MU4  C1   H24  single  0.970  0.020  1.090
 MU4  C10  H25  single  0.970  0.020  1.090
 MU4  C10  H26  single  0.970  0.020  1.090
 MU4  C11  H27  single  0.970  0.020  1.090
 MU4  C11  H28  single  0.970  0.020  1.090
 MU4  C12  H29  single  0.970  0.020  1.090
 MU4  C12  H30  single  0.970  0.020  1.090
 MU4  C13  H31  single  0.970  0.020  1.090
 MU4  C13  H32  single  0.970  0.020  1.090
 MU4  C14  H33  single  0.970  0.020  1.090
 MU4  C14  H34  single  0.970  0.020  1.090
 MU4  C15  H35  single  0.970  0.020  1.090
 MU4  C15  H36  single  0.970  0.020  1.090
 MU4  C16  H37  single  0.970  0.020  1.090
 MU4  C16  H38  single  0.970  0.020  1.090
 MU4  C16  H39  single  0.970  0.020  1.090
 MU4  C3   H40  single  0.970  0.020  1.090
 MU4  C3   H41  single  0.970  0.020  1.090
 MU4  C4   H42  single  0.970  0.020  1.090
 MU4  C4   H43  single  0.970  0.020  1.090
 MU4  C5   H44  single  0.970  0.020  1.090
 MU4  C5   H45  single  0.970  0.020  1.090
 MU4  C6   H46  single  0.970  0.020  1.090
 MU4  C6   H47  single  0.970  0.020  1.090
 MU4  C7   H48  single  0.970  0.020  1.090
 MU4  C7   H49  single  0.970  0.020  1.090
 MU4  C8   H50  single  0.970  0.020  1.090
 MU4  C8   H51  single  0.970  0.020  1.090
 MU4  C9   H52  single  0.970  0.020  1.090
 MU4  C9   H53  single  0.970  0.020  1.090
 MU4  N1   H54  single  0.860  0.020  1.020
 MU4  P24  O1   double  1.477  0.020  1.477

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
 MU4  H1   O23  P24  113.92  3.000
 MU4  O1   P24  O27  118.09  3.000
 MU4  O1   P24  O25  116.53  3.000
 MU4  O27  P24  O25   97.19  3.000
 MU4  O1   P24  O23  114.43  3.000
 MU4  O27  P24  O23  101.79  3.000
 MU4  O25  P24  O23  106.43  3.000
 MU4  H2   O25  P24  113.74  3.000
 MU4  C28  O27  P24  120.17  3.000
 MU4  H4   C28  H3   108.21  3.000
 MU4  H4   C28  C29  110.68  3.000
 MU4  H3   C28  C29  109.34  3.000
 MU4  H4   C28  O27  109.96  3.000
 MU4  H3   C28  O27  109.29  3.000
 MU4  C29  C28  O27  109.34  3.000
 MU4  C32  C29  C31  110.69  3.000
 MU4  C32  C29  C30  111.45  3.000
 MU4  C31  C29  C30  109.36  3.000
 MU4  C32  C29  C28  104.96  3.000
 MU4  C30  C29  C28  110.86  3.000
 MU4  C31  C29  C28  109.43  3.000
 MU4  H7   C30  H6   107.70  3.000
 MU4  H7   C30  H5   107.08  3.000
 MU4  H6   C30  H5   108.07  3.000
 MU4  H7   C30  C29  110.33  3.000
 MU4  H6   C30  C29  112.53  3.000
 MU4  H5   C30  C29  110.91  3.000
 MU4  H10  C31  H9   107.72  3.000
 MU4  H10  C31  H8   107.68  3.000
 MU4  H9   C31  H8   107.09  3.000
 MU4  H10  C31  C29  112.12  3.000
 MU4  H9   C31  C29  110.40  3.000
 MU4  H8   C31  C29  111.60  3.000
 MU4  H11  C32  C34  104.93  3.000
 MU4  H11  C32  O33  110.87  3.000
 MU4  C34  C32  O33  112.14  3.000
 MU4  H11  C32  C29  107.20  3.000
 MU4  C34  C32  C29  113.29  3.000
 MU4  O33  C32  C29  108.28  3.000
 MU4  H12  O33  C32  109.10  3.000
 MU4  N36  C34  O35  122.67  3.000
 MU4  N36  C34  C32  116.32  3.000
 MU4  O35  C34  C32  120.99  3.000
 MU4  H13  N36  C37  119.60  3.000
 MU4  H13  N36  C34  119.15  3.000
 MU4  C37  N36  C34  120.95  3.000
 MU4  H15  C37  H14  107.12  3.000
 MU4  H15  C37  C38  110.78  3.000
 MU4  H14  C37  C38  109.89  3.000
 MU4  H15  C37  N36  107.74  3.000
 MU4  H14  C37  N36  108.52  3.000
 MU4  C38  C37  N36  112.60  3.000
 MU4  H17  C38  H16  106.61  3.000
 MU4  H17  C38  C39  110.03  3.000
 MU4  H16  C38  C39  108.93  3.000
 MU4  H17  C38  C37  109.91  3.000
 MU4  H16  C38  C37  110.13  3.000
 MU4  C39  C38  C37  111.12  3.000
 MU4  N41  C39  O40  123.60  3.000
 MU4  O40  C39  C38  121.67  3.000
 MU4  N41  C39  C38  114.73  3.000
 MU4  H18  N41  C42  117.12  3.000
 MU4  H18  N41  C39  117.89  3.000
 MU4  C42  N41  C39  124.55  3.000
 MU4  H20  C42  H19  107.50  3.000
 MU4  H20  C42  C43  108.82  3.000
 MU4  H19  C42  C43  110.31  3.000
 MU4  H20  C42  N41  109.95  3.000
 MU4  H19  C42  N41  108.54  3.000
 MU4  C43  C42  N41  111.63  3.000
 MU4  H22  C43  H21  106.92  3.000
 MU4  H22  C43  N1   107.45  3.000
 MU4  H21  C43  N1   109.91  3.000
 MU4  H22  C43  C42  109.89  3.000
 MU4  H21  C43  C42  108.93  3.000
 MU4  N1   C43  C42  113.54  3.000
 MU4  H24  C1   H23  105.36  3.000
 MU4  H24  C1   C14  109.31  3.000
 MU4  H23  C1   C14  109.47  3.000
 MU4  H24  C1   C13  108.74  3.000
 MU4  H23  C1   C13  109.73  3.000
 MU4  C14  C1   C13  113.88  3.000
 MU4  H26  C10  H25  106.11  3.000
 MU4  H26  C10  C9   109.97  3.000
 MU4  H25  C10  C9   109.26  3.000
 MU4  H26  C10  C11  109.62  3.000
 MU4  H25  C10  C11  109.34  3.000
 MU4  C9   C10  C11  112.34  3.000
 MU4  H28  C11  H27  105.33  3.000
 MU4  H28  C11  C12  109.25  3.000
 MU4  H27  C11  C12  109.77  3.000
 MU4  H28  C11  C10  108.57  3.000
 MU4  H27  C11  C10  109.69  3.000
 MU4  C12  C11  C10  113.87  3.000
 MU4  H30  C12  H29  105.41  3.000
 MU4  H30  C12  C13  110.49  3.000
 MU4  H29  C12  C13  108.42  3.000
 MU4  H30  C12  C11  109.41  3.000
 MU4  H29  C12  C11  109.37  3.000
 MU4  C13  C12  C11  113.42  3.000
 MU4  H32  C13  H31  106.05  3.000
 MU4  H32  C13  C12  109.24  3.000
 MU4  H31  C13  C12  108.65  3.000
 MU4  H32  C13  C1   109.13  3.000
 MU4  H31  C13  C1   108.57  3.000
 MU4  C12  C13  C1   114.83  3.000
 MU4  H34  C14  H33  105.82  3.000
 MU4  H34  C14  C15  108.75  3.000
 MU4  H33  C14  C15  109.41  3.000
 MU4  H34  C14  C1   110.09  3.000
 MU4  H33  C14  C1   109.31  3.000
 MU4  C15  C14  C1   113.19  3.000
 MU4  H36  C15  H35  105.96  3.000
 MU4  H36  C15  C16  109.63  3.000
 MU4  H35  C15  C16  109.73  3.000
 MU4  H36  C15  C14  109.36  3.000
 MU4  H35  C15  C14  109.12  3.000
 MU4  C16  C15  C14  112.82  3.000
 MU4  H39  C16  H38  107.47  3.000
 MU4  H39  C16  H37  107.62  3.000
 MU4  H38  C16  H37  107.62  3.000
 MU4  H39  C16  C15  111.01  3.000
 MU4  H38  C16  C15  111.15  3.000
 MU4  H37  C16  C15  111.77  3.000
 MU4  O14  C2   N1   122.16  3.000
 MU4  O14  C2   C3   122.38  3.000
 MU4  N1   C2   C3   115.46  3.000
 MU4  H41  C3   H40  107.01  3.000
 MU4  H41  C3   C4   109.64  3.000
 MU4  H40  C3   C4   110.01  3.000
 MU4  H41  C3   C2   107.32  3.000
 MU4  H40  C3   C2   109.34  3.000
 MU4  C4   C3   C2   113.29  3.000
 MU4  H43  C4   H42  105.55  3.000
 MU4  H43  C4   C5   110.23  3.000
 MU4  H42  C4   C5   108.25  3.000
 MU4  H43  C4   C3   110.98  3.000
 MU4  H42  C4   C3   109.20  3.000
 MU4  C5   C4   C3   112.36  3.000
 MU4  H45  C5   H44  105.80  3.000
 MU4  H45  C5   C6   109.75  3.000
 MU4  H44  C5   C6   108.32  3.000
 MU4  H45  C5   C4   108.68  3.000
 MU4  H44  C5   C4   108.23  3.000
 MU4  C6   C5   C4   115.60  3.000
 MU4  H47  C6   H46  105.61  3.000
 MU4  H47  C6   C7   108.22  3.000
 MU4  H46  C6   C7   109.34  3.000
 MU4  H47  C6   C5   108.01  3.000
 MU4  H46  C6   C5   109.59  3.000
 MU4  C7   C6   C5   115.59  3.000
 MU4  H49  C7   H48  105.78  3.000
 MU4  H49  C7   C8   109.31  3.000
 MU4  H48  C7   C8   109.74  3.000
 MU4  H49  C7   C6   108.16  3.000
 MU4  H48  C7   C6   110.47  3.000
 MU4  C8   C7   C6   113.10  3.000
 MU4  H51  C8   H50  106.18  3.000
 MU4  H51  C8   C9   108.78  3.000
 MU4  H50  C8   C9   108.56  3.000
 MU4  H51  C8   C7   109.22  3.000
 MU4  H50  C8   C7   108.96  3.000
 MU4  C9   C8   C7   114.78  3.000
 MU4  H53  C9   H52  105.59  3.000
 MU4  H53  C9   C8   108.18  3.000
 MU4  H52  C9   C8   109.87  3.000
 MU4  H53  C9   C10  108.83  3.000
 MU4  H52  C9   C10  109.11  3.000
 MU4  C8   C9   C10  114.84  3.000
 MU4  H54  N1   C2   118.85  3.000
 MU4  H54  N1   C43  117.74  3.000
 MU4  C2   N1   C43  123.30  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
 MU4  CONST_01  C37  N36  C34  C32   180.00   0.0  0
 MU4  CONST_02  C37  N36  C34  O35     0.00   0.0  0
 MU4  CONST_03  C42  N41  C39  C38   180.00   0.0  0
 MU4  CONST_04  C42  N41  C39  O40     0.00   0.0  0
 MU4  CONST_05  C3   C2   N1   C43   180.00   0.0  0
 MU4  CONST_06  O14  C2   N1   C43     0.00   0.0  0
 MU4  CONST_07  H13  N36  C34  C32     0.00   0.0  0
 MU4  CONST_08  H18  N41  C39  C38     0.00   0.0  0
 MU4  CONST_09  H54  N1   C2   C3      0.00   0.0  0
 MU4  Var_01    C29  C28  O27  P24   174.27  30.0  3
 MU4  Var_02    C31  C29  C28  O27    57.50  30.0  3
 MU4  Var_03    O1   P24  O27  C28    52.20  30.0  1
 MU4  Var_04    C38  C37  N36  C34   -76.58  30.0  3
 MU4  Var_05    C39  C38  C37  N36   156.56  30.0  1
 MU4  Var_06    N41  C39  C38  C37  -145.80  30.0  3
 MU4  Var_07    C43  C42  N41  C39  -109.64  30.0  3
 MU4  Var_08    N1   C43  C42  N41    56.63  30.0  1
 MU4  Var_09    C2   N1   C43  C42    80.42  30.0  3
 MU4  Var_10    C16  C15  C14  C1   -179.04  30.0  1
 MU4  Var_11    C11  C12  C13  C1     56.14  30.0  3
 MU4  Var_12    C13  C12  C11  C10   159.33  30.0  2
 MU4  Var_13    C7   C8   C9   C10    56.85  30.0  3
 MU4  Var_14    C8   C9   C10  C11   164.99  30.0  3
 MU4  Var_15    C14  C1   C13  C12    63.70  30.0  2
 MU4  Var_16    C9   C10  C11  C12   175.41  30.0  3
 MU4  Var_17    C15  C14  C1   C13  -179.48  30.0  1
 MU4  Var_18    C5   C4   C3   C2    161.86  30.0  2
 MU4  Var_19    C6   C5   C4   C3     57.46  30.0  3
 MU4  Var_20    C7   C6   C5   C4     63.59  30.0  2
 MU4  Var_21    N1   C2   C3   C4     65.13  30.0  1
 MU4  Var_22    C8   C7   C6   C5     58.30  30.0  2
 MU4  Var_23    C9   C8   C7   C6    164.70  30.0  1
 MU4  Var_24    H8   C31  C29  C28  -174.83  30.0  3
 MU4  Var_25    H5   C30  C29  C28  -177.95  30.0  3
 MU4  Var_26    H37  C16  C15  C14  -179.42  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
 MU4  chir_01  C32  C29  O33  C34  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MU4  plan-1  C32  0.020
 MU4  plan-1  C34  0.020
 MU4  plan-1  O35  0.020
 MU4  plan-1  N36  0.020
 MU4  plan-1  C37  0.020
 MU4  plan-1  H13  0.020
 MU4  plan-2  C38  0.020
 MU4  plan-2  C39  0.020
 MU4  plan-2  O40  0.020
 MU4  plan-2  N41  0.020
 MU4  plan-2  C42  0.020
 MU4  plan-2  H18  0.020
 MU4  plan-3  C43  0.020
 MU4  plan-3  C2   0.020
 MU4  plan-3  C3   0.020
 MU4  plan-3  N1   0.020
 MU4  plan-3  O14  0.020
 MU4  plan-3  H54  0.020

