# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 21:32:02 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=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
 1F7  1F7  'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate'  ligand  87  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1F7
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
 1F7  O1P  O  O     0  -0.710    8.8713   4.4293  -1.7219
 1F7  P    P  P     0   1.450    8.2471   4.2292  -0.4008
 1F7  O2P  O  OH1   0  -0.742    6.6637   4.0787  -0.5765
 1F7  O3P  O  O2    0  -0.588    8.7332   2.9715   0.4464
 1F7  C1   C  C     0   0.270   -2.6666  -2.3762  -0.1079
 1F7  O1C  O  O     0  -0.386   -2.0035  -1.3875  -0.2916
 1F7  C2   C  CH2   0  -0.569   -4.0903  -2.5242  -0.5757
 1F7  C3   C  CH1   0   0.040   -5.0125  -1.5770   0.2038
 1F7  O3C  O  OH1   0  -0.662   -4.9128  -1.8088   1.5909
 1F7  C4   C  CH2   0  -0.453   -6.4415  -1.6671  -0.3163
 1F7  C5   C  CH2   0  -0.410   -7.4193  -0.7593   0.4208
 1F7  C6   C  CH2   0  -0.414   -8.7784  -0.6890  -0.2646
 1F7  C7   C  CH2   0  -0.412   -9.7874   0.1687   0.4885
 1F7  C8   C  CH2   0  -0.412  -11.1076   0.3323  -0.2538
 1F7  C9   C  CH2   0  -0.412  -12.1287   1.1704   0.5048
 1F7  C10  C  CH2   0  -0.412  -13.4219   1.3865  -0.2713
 1F7  C11  C  CH2   0  -0.412  -14.4493   2.2205   0.4835
 1F7  C12  C  CH2   0  -0.406  -15.7274   2.4592  -0.3106
 1F7  C13  C  CH2   0  -0.419  -16.7597   3.2928   0.4382
 1F7  C14  C  CH3   0  -0.662  -18.0258   3.5315  -0.3732
 1F7  C28  C  CH2   0  -0.158    8.6808   1.6607  -0.1361
 1F7  C29  C  CT    0  -0.159    8.6379   0.6297   0.9897
 1F7  C30  C  CH3   0  -0.647    9.8759   0.7648   1.8815
 1F7  C31  C  CH3   0  -0.672    7.3826   0.8336   1.8404
 1F7  C32  C  CH1   0  -0.034    8.6464  -0.8051   0.3877
 1F7  O33  O  OH1   0  -0.661    9.7910  -1.0603  -0.3810
 1F7  C34  C  C     0   0.517    7.4082  -1.1055  -0.4574
 1F7  O35  O  O     0  -0.497    7.3873  -0.8027  -1.6455
 1F7  N36  N  NH1   0  -0.633    6.3922  -1.6979   0.1734
 1F7  C37  C  CH2   0  -0.246    5.1173  -1.9806  -0.4518
 1F7  C38  C  CH2   0  -0.611    4.0251  -2.0404   0.6067
 1F7  C39  C  C     0   0.553    2.6597  -2.2229  -0.0244
 1F7  O40  O  O     0  -0.493    2.2694  -1.4883  -0.9200
 1F7  N41  N  NH1   0  -0.633    1.9339  -3.2352   0.4799
 1F7  C42  C  CH2   0  -0.264    0.5871  -3.5614   0.0785
 1F7  C43  C  CH2   0  -0.587   -0.3972  -3.2901   1.2112
 1F7  S44  S  S2    0   0.008   -2.0815  -3.7877   0.7795
 1F7  O1   O  OH1   0  -0.731    8.5114   5.3305   0.7206
 1F7  H1   H  HOH1  0   0.492    6.1532   4.0042   0.2406
 1F7  H2   H  HCH2  0   0.288   -4.1241  -2.2749  -1.6390
 1F7  H3   H  HCH2  0   0.264   -4.4366  -3.5565  -0.4725
 1F7  H4   H  HCH1  0   0.239   -4.6551  -0.5534   0.0539
 1F7  H5   H  HOH1  0   0.443   -5.2772  -2.6797   1.7849
 1F7  H6   H  HCH2  0   0.228   -6.4299  -1.4027  -1.3784
 1F7  H7   H  HCH2  0   0.223   -6.7890  -2.7060  -0.2653
 1F7  H8   H  HCH2  0   0.215   -7.5468  -1.1055   1.4502
 1F7  H9   H  HCH2  0   0.211   -7.0017   0.2515   0.4874
 1F7  H10  H  HCH2  0   0.208   -8.6473  -0.2904  -1.2767
 1F7  H11  H  HCH2  0   0.209   -9.1824  -1.6999  -0.3893
 1F7  H12  H  HCH2  0   0.207   -9.9735  -0.2702   1.4749
 1F7  H13  H  HCH2  0   0.206   -9.3548   1.1581   0.6756
 1F7  H14  H  HCH2  0   0.206  -10.9147   0.7930  -1.2293
 1F7  H15  H  HCH2  0   0.207  -11.5342  -0.6545  -0.4665
 1F7  H16  H  HCH2  0   0.207  -12.3542   0.6894   1.4631
 1F7  H17  H  HCH2  0   0.206  -11.6886   2.1431   0.7520
 1F7  H18  H  HCH2  0   0.206  -13.1915   1.8735  -1.2255
 1F7  H19  H  HCH2  0   0.206  -13.8605   0.4155  -0.5275
 1F7  H20  H  HCH2  0   0.206  -14.6954   1.7251   1.4294
 1F7  H21  H  HCH2  0   0.206  -14.0055   3.1851   0.7548
 1F7  H22  H  HCH2  0   0.205  -15.4788   2.9559  -1.2553
 1F7  H23  H  HCH2  0   0.206  -16.1709   1.4954  -0.5855
 1F7  H24  H  HCH2  0   0.210  -17.0137   2.7937   1.3785
 1F7  H25  H  HCH2  0   0.210  -16.3151   4.2534   0.7168
 1F7  H26  H  HCH3  0   0.215  -17.8029   4.0595  -1.3024
 1F7  H27  H  HCH3  0   0.215  -18.5059   2.5879  -0.6401
 1F7  H28  H  HCH3  0   0.225  -18.7529   4.1280   0.1792
 1F7  H29  H  HCH2  0   0.245    7.7980   1.5673  -0.7734
 1F7  H30  H  HCH2  0   0.248    9.5654   1.5259  -0.7623
 1F7  H31  H  HCH3  0   0.239    9.8971   1.7333   2.3806
 1F7  H32  H  HCH3  0   0.231    9.8693   0.0001   2.6609
 1F7  H33  H  HCH3  0   0.236   10.8012   0.6609   1.3152
 1F7  H34  H  HCH3  0   0.235    6.4700   0.8740   1.2439
 1F7  H35  H  HCH3  0   0.237    7.2701   0.0304   2.5718
 1F7  H36  H  HCH3  0   0.248    7.4453   1.7656   2.4016
 1F7  H37  H  HCH1  0   0.258    8.6722  -1.4930   1.2407
 1F7  H38  H  HOH1  0   0.447    9.5984  -0.8184  -1.2955
 1F7  H39  H  HNH1  0   0.407    6.5352  -2.0152   1.1194
 1F7  H40  H  HCH2  0   0.255    4.9007  -1.1935  -1.1718
 1F7  H41  H  HCH2  0   0.252    5.1597  -2.9255  -1.0015
 1F7  H42  H  HCH2  0   0.265    4.2384  -2.8346   1.3257
 1F7  H43  H  HCH2  0   0.281    4.0076  -1.0998   1.1648
 1F7  H44  H  HNH1  0   0.405    2.3466  -3.8030   1.2026
 1F7  H45  H  HCH2  0   0.264    0.3310  -2.9703  -0.7977
 1F7  H46  H  HCH2  0   0.256    0.5400  -4.6138  -0.2071
 1F7  H47  H  HCH2  0   0.296   -0.1375  -3.8736   2.0956
 1F7  H48  H  HCH2  0   0.292   -0.3971  -2.2374   1.4935
 1F7  H49  H  HOH1  0   0.504    8.4642   6.2400   0.3968

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
 1F7  C14  C13  single  1.523  0.020  1.523
 1F7  C7   C6   single  1.523  0.020  1.523
 1F7  C7   C8   single  1.523  0.020  1.523
 1F7  C13  C12  single  1.524  0.020  1.524
 1F7  C9   C10  single  1.524  0.020  1.524
 1F7  C9   C8   single  1.523  0.020  1.523
 1F7  C6   C5   single  1.524  0.020  1.524
 1F7  C12  C11  single  1.524  0.020  1.524
 1F7  C10  C11  single  1.523  0.020  1.523
 1F7  C4   C5   single  1.524  0.020  1.524
 1F7  C4   C3   single  1.523  0.020  1.523
 1F7  O3C  C3   single  1.410  0.020  1.410
 1F7  C3   C2   single  1.535  0.020  1.535
 1F7  C31  C29  single  1.530  0.020  1.530
 1F7  O40  C39  double  1.222  0.020  1.222
 1F7  C30  C29  single  1.532  0.020  1.532
 1F7  C2   C1   single  1.506  0.020  1.506
 1F7  C39  C38  single  1.515  0.020  1.515
 1F7  C39  N41  single  1.344  0.020  1.344
 1F7  O35  C34  double  1.226  0.020  1.226
 1F7  C29  C28  single  1.527  0.020  1.527
 1F7  C29  C32  single  1.556  0.020  1.556
 1F7  C42  N41  single  1.443  0.020  1.443
 1F7  C42  C43  single  1.525  0.020  1.525
 1F7  C1   O1C  double  1.205  0.020  1.205
 1F7  C1   S44  single  1.767  0.020  1.767
 1F7  C38  C37  single  1.522  0.020  1.522
 1F7  C28  O3P  single  1.435  0.020  1.435
 1F7  O3P  P    single  1.592  0.020  1.592
 1F7  C34  C32  single  1.529  0.020  1.529
 1F7  C34  N36  single  1.335  0.020  1.335
 1F7  S44  C43  single  1.809  0.020  1.809
 1F7  C32  O33  single  1.402  0.020  1.402
 1F7  C37  N36  single  1.448  0.020  1.448
 1F7  O1P  P    double  1.475  0.020  1.475
 1F7  P    O2P  single  1.600  0.020  1.600
 1F7  P    O1   single  1.594  0.020  1.594
 1F7  O2P  H1   single  0.850  0.020  0.980
 1F7  C2   H2   single  0.970  0.020  1.090
 1F7  C2   H3   single  0.970  0.020  1.090
 1F7  C3   H4   single  0.970  0.020  1.090
 1F7  O3C  H5   single  0.850  0.020  0.980
 1F7  C4   H6   single  0.970  0.020  1.090
 1F7  C4   H7   single  0.970  0.020  1.090
 1F7  C5   H8   single  0.970  0.020  1.090
 1F7  C5   H9   single  0.970  0.020  1.090
 1F7  C6   H10  single  0.970  0.020  1.090
 1F7  C6   H11  single  0.970  0.020  1.090
 1F7  C7   H12  single  0.970  0.020  1.090
 1F7  C7   H13  single  0.970  0.020  1.090
 1F7  C8   H14  single  0.970  0.020  1.090
 1F7  C8   H15  single  0.970  0.020  1.090
 1F7  C9   H16  single  0.970  0.020  1.090
 1F7  C9   H17  single  0.970  0.020  1.090
 1F7  C10  H18  single  0.970  0.020  1.090
 1F7  C10  H19  single  0.970  0.020  1.090
 1F7  C11  H20  single  0.970  0.020  1.090
 1F7  C11  H21  single  0.970  0.020  1.090
 1F7  C12  H22  single  0.970  0.020  1.090
 1F7  C12  H23  single  0.970  0.020  1.090
 1F7  C13  H24  single  0.970  0.020  1.090
 1F7  C13  H25  single  0.970  0.020  1.090
 1F7  C14  H26  single  0.970  0.020  1.090
 1F7  C14  H27  single  0.970  0.020  1.090
 1F7  C14  H28  single  0.970  0.020  1.090
 1F7  C28  H29  single  0.970  0.020  1.090
 1F7  C28  H30  single  0.970  0.020  1.090
 1F7  C30  H31  single  0.970  0.020  1.090
 1F7  C30  H32  single  0.970  0.020  1.090
 1F7  C30  H33  single  0.970  0.020  1.090
 1F7  C31  H34  single  0.970  0.020  1.090
 1F7  C31  H35  single  0.970  0.020  1.090
 1F7  C31  H36  single  0.970  0.020  1.090
 1F7  C32  H37  single  0.970  0.020  1.090
 1F7  O33  H38  single  0.850  0.020  0.980
 1F7  N36  H39  single  0.860  0.020  1.020
 1F7  C37  H40  single  0.970  0.020  1.090
 1F7  C37  H41  single  0.970  0.020  1.090
 1F7  C38  H42  single  0.970  0.020  1.090
 1F7  C38  H43  single  0.970  0.020  1.090
 1F7  N41  H44  single  0.860  0.020  1.020
 1F7  C42  H45  single  0.970  0.020  1.090
 1F7  C42  H46  single  0.970  0.020  1.090
 1F7  C43  H47  single  0.970  0.020  1.090
 1F7  C43  H48  single  0.970  0.020  1.090
 1F7  O1   H49  single  0.850  0.020  0.980

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
 1F7  O1   P    O3P   96.94  3.000
 1F7  O1   P    O2P  107.84  3.000
 1F7  O3P  P    O2P  106.63  3.000
 1F7  O1   P    O1P  117.80  3.000
 1F7  O2P  P    O1P  109.46  3.000
 1F7  O3P  P    O1P  117.04  3.000
 1F7  H1   O2P  P    115.92  3.000
 1F7  C28  O3P  P    119.62  3.000
 1F7  S44  C1   C2   112.99  3.000
 1F7  S44  C1   O1C  123.37  3.000
 1F7  C2   C1   O1C  123.62  3.000
 1F7  H3   C2   H2   107.30  3.000
 1F7  H3   C2   C3   110.14  3.000
 1F7  H2   C2   C3   109.56  3.000
 1F7  H3   C2   C1   111.27  3.000
 1F7  H2   C2   C1   108.01  3.000
 1F7  C3   C2   C1   110.47  3.000
 1F7  H4   C3   C4   108.35  3.000
 1F7  H4   C3   O3C  105.39  3.000
 1F7  C4   C3   O3C  113.11  3.000
 1F7  H4   C3   C2   108.14  3.000
 1F7  O3C  C3   C2   110.84  3.000
 1F7  C4   C3   C2   110.72  3.000
 1F7  H5   O3C  C3   108.65  3.000
 1F7  H7   C4   H6   106.10  3.000
 1F7  H7   C4   C5   109.78  3.000
 1F7  H6   C4   C5   109.40  3.000
 1F7  H7   C4   C3   109.72  3.000
 1F7  H6   C4   C3   107.88  3.000
 1F7  C5   C4   C3   113.67  3.000
 1F7  H9   C5   H8   106.21  3.000
 1F7  H9   C5   C6   108.95  3.000
 1F7  H8   C5   C6   109.52  3.000
 1F7  H9   C5   C4   109.53  3.000
 1F7  H8   C5   C4   109.97  3.000
 1F7  C6   C5   C4   112.47  3.000
 1F7  H11  C6   H10  105.94  3.000
 1F7  H11  C6   C7   109.36  3.000
 1F7  H10  C6   C7   109.33  3.000
 1F7  H11  C6   C5   109.72  3.000
 1F7  H10  C6   C5   109.00  3.000
 1F7  C7   C6   C5   113.23  3.000
 1F7  H13  C7   H12  105.96  3.000
 1F7  H13  C7   C8   109.17  3.000
 1F7  H12  C7   C8   109.54  3.000
 1F7  H13  C7   C6   109.35  3.000
 1F7  H12  C7   C6   109.39  3.000
 1F7  C8   C7   C6   113.18  3.000
 1F7  H15  C8   H14  105.92  3.000
 1F7  H15  C8   C9   109.33  3.000
 1F7  H14  C8   C9   109.27  3.000
 1F7  H15  C8   C7   109.58  3.000
 1F7  H14  C8   C7   109.04  3.000
 1F7  C9   C8   C7   113.41  3.000
 1F7  H17  C9   H16  105.96  3.000
 1F7  H17  C9   C10  109.26  3.000
 1F7  H16  C9   C10  109.46  3.000
 1F7  H17  C9   C8   109.36  3.000
 1F7  H16  C9   C8   109.39  3.000
 1F7  C10  C9   C8   113.17  3.000
 1F7  H19  C10  H18  105.92  3.000
 1F7  H19  C10  C11  109.33  3.000
 1F7  H18  C10  C11  109.27  3.000
 1F7  H19  C10  C9   109.45  3.000
 1F7  H18  C10  C9   109.15  3.000
 1F7  C11  C10  C9   113.44  3.000
 1F7  H21  C11  H20  105.97  3.000
 1F7  H21  C11  C12  109.32  3.000
 1F7  H20  C11  C12  109.41  3.000
 1F7  H21  C11  C10  109.36  3.000
 1F7  H20  C11  C10  109.37  3.000
 1F7  C12  C11  C10  113.16  3.000
 1F7  H23  C12  H22  105.91  3.000
 1F7  H23  C12  C13  109.29  3.000
 1F7  H22  C12  C13  109.23  3.000
 1F7  H23  C12  C11  109.42  3.000
 1F7  H22  C12  C11  109.27  3.000
 1F7  C13  C12  C11  113.45  3.000
 1F7  H25  C13  H24  106.01  3.000
 1F7  H25  C13  C14  109.62  3.000
 1F7  H24  C13  C14  109.66  3.000
 1F7  H25  C13  C12  109.27  3.000
 1F7  H24  C13  C12  109.26  3.000
 1F7  C14  C13  C12  112.78  3.000
 1F7  H28  C14  H27  107.66  3.000
 1F7  H28  C14  H26  107.62  3.000
 1F7  H27  C14  H26  107.43  3.000
 1F7  H28  C14  C13  111.73  3.000
 1F7  H27  C14  C13  111.13  3.000
 1F7  H26  C14  C13  111.07  3.000
 1F7  H30  C28  H29  108.03  3.000
 1F7  H30  C28  C29  111.23  3.000
 1F7  H29  C28  C29  110.46  3.000
 1F7  H30  C28  O3P  108.41  3.000
 1F7  H29  C28  O3P  110.13  3.000
 1F7  C29  C28  O3P  108.57  3.000
 1F7  C32  C29  C31  110.03  3.000
 1F7  C32  C29  C30  107.59  3.000
 1F7  C31  C29  C30  109.12  3.000
 1F7  C32  C29  C28  109.71  3.000
 1F7  C30  C29  C28  110.30  3.000
 1F7  C31  C29  C28  110.05  3.000
 1F7  H33  C30  H32  108.01  3.000
 1F7  H33  C30  H31  107.83  3.000
 1F7  H32  C30  H31  107.19  3.000
 1F7  H33  C30  C29  112.05  3.000
 1F7  H32  C30  C29  110.43  3.000
 1F7  H31  C30  C29  111.15  3.000
 1F7  H36  C31  H35  106.86  3.000
 1F7  H36  C31  H34  107.34  3.000
 1F7  H35  C31  H34  107.89  3.000
 1F7  H36  C31  C29  110.68  3.000
 1F7  H35  C31  C29  111.03  3.000
 1F7  H34  C31  C29  112.78  3.000
 1F7  H37  C32  C34  109.02  3.000
 1F7  H37  C32  O33  107.05  3.000
 1F7  C34  C32  O33  108.80  3.000
 1F7  H37  C32  C29  106.13  3.000
 1F7  O33  C32  C29  112.61  3.000
 1F7  C34  C32  C29  112.99  3.000
 1F7  H38  O33  C32  108.11  3.000
 1F7  N36  C34  O35  123.68  3.000
 1F7  N36  C34  C32  116.26  3.000
 1F7  O35  C34  C32  120.06  3.000
 1F7  H39  N36  C37  117.95  3.000
 1F7  H39  N36  C34  118.38  3.000
 1F7  C37  N36  C34  123.57  3.000
 1F7  H41  C37  H40  107.45  3.000
 1F7  H41  C37  C38  110.08  3.000
 1F7  H40  C37  C38  110.21  3.000
 1F7  H41  C37  N36  110.58  3.000
 1F7  H40  C37  N36  108.64  3.000
 1F7  C38  C37  N36  109.83  3.000
 1F7  H43  C38  H42  107.00  3.000
 1F7  H43  C38  C39  107.56  3.000
 1F7  H42  C38  C39  111.26  3.000
 1F7  H43  C38  C37  109.42  3.000
 1F7  H42  C38  C37  110.25  3.000
 1F7  C39  C38  C37  111.21  3.000
 1F7  N41  C39  O40  123.73  3.000
 1F7  N41  C39  C38  114.91  3.000
 1F7  O40  C39  C38  121.36  3.000
 1F7  H44  N41  C42  117.04  3.000
 1F7  H44  N41  C39  118.19  3.000
 1F7  C42  N41  C39  124.76  3.000
 1F7  H46  C42  H45  107.64  3.000
 1F7  H46  C42  C43  109.76  3.000
 1F7  H45  C42  C43  110.48  3.000
 1F7  H46  C42  N41  109.33  3.000
 1F7  H45  C42  N41  108.73  3.000
 1F7  C43  C42  N41  110.83  3.000
 1F7  H48  C43  H47  107.86  3.000
 1F7  H48  C43  S44  109.12  3.000
 1F7  H47  C43  S44  105.55  3.000
 1F7  H48  C43  C42  111.36  3.000
 1F7  H47  C43  C42  110.69  3.000
 1F7  S44  C43  C42  112.01  3.000
 1F7  C43  S44  C1   102.03  3.000
 1F7  H49  O1   P    113.98  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
 1F7  CONST_01  C37  N36  C34  C32   180.00   0.0  0
 1F7  CONST_02  C37  N36  C34  O35     0.00   0.0  0
 1F7  CONST_03  C42  N41  C39  C38   180.00   0.0  0
 1F7  CONST_04  C42  N41  C39  O40     0.00   0.0  0
 1F7  CONST_05  H39  N36  C34  C32     0.00   0.0  0
 1F7  CONST_06  H44  N41  C39  C38     0.00   0.0  0
 1F7  Var_01    C29  C28  O3P  P    -157.16  30.0  2
 1F7  Var_02    C31  C29  C28  O3P    61.38  30.0  1
 1F7  Var_03    C42  C43  S44  C1    -83.97  30.0  3
 1F7  Var_04    C3   C2   C1   O1C   -68.02  30.0  1
 1F7  Var_05    C6   C5   C4   C3    170.24  30.0  3
 1F7  Var_06    C7   C6   C5   C4    177.65  30.0  1
 1F7  Var_07    C8   C7   C6   C5    175.25  30.0  1
 1F7  Var_08    C9   C8   C7   C6    179.06  30.0  3
 1F7  Var_09    C10  C9   C8   C7    177.23  30.0  1
 1F7  Var_10    C11  C10  C9   C8    179.83  30.0  3
 1F7  Var_11    C12  C11  C10  C9    178.70  30.0  3
 1F7  Var_12    C13  C12  C11  C10  -179.99  30.0  1
 1F7  Var_13    C14  C13  C12  C11   179.54  30.0  1
 1F7  Var_14    O1   P    O3P  C28   179.30  30.0  3
 1F7  Var_15    C38  C37  N36  C34  -154.05  30.0  2
 1F7  Var_16    C39  C38  C37  N36   175.39  30.0  1
 1F7  Var_17    O40  C39  C38  C37   -51.80  30.0  2
 1F7  Var_18    C43  C42  N41  C39  -112.23  30.0  2
 1F7  Var_19    S44  C43  C42  N41  -176.33  30.0  3
 1F7  Var_20    H26  C14  C13  C12   -59.91  30.0  3
 1F7  Var_21    H34  C31  C29  C28    51.65  30.0  3
 1F7  Var_22    H31  C30  C29  C28    63.66  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
 1F7  chir_01  C3   C4   O3C  C2   negativ
 1F7  chir_02  C32  C29  C34  O33  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
 1F7  plan-1  C32  0.020
 1F7  plan-1  C34  0.020
 1F7  plan-1  O35  0.020
 1F7  plan-1  N36  0.020
 1F7  plan-1  C37  0.020
 1F7  plan-1  H39  0.020
 1F7  plan-2  C38  0.020
 1F7  plan-2  C39  0.020
 1F7  plan-2  O40  0.020
 1F7  plan-2  N41  0.020
 1F7  plan-2  C42  0.020
 1F7  plan-2  H44  0.020
 1F7  plan-3  C1   0.020
 1F7  plan-3  O1C  0.020
 1F7  plan-3  C2   0.020
 1F7  plan-3  S44  0.020

