File: LGL.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
LGL      LGL '"1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TR' non-polymer        72  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LGL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LGL           F44    F    F         0.000      0.000    0.000    0.000
 LGL           C32    C    CT        0.000     -0.223   -1.216    0.655
 LGL           F42    F    F         0.000     -0.076   -1.037    2.035
 LGL           F43    F    F         0.000      0.703   -2.164    0.206
 LGL           C21    C    CR5       0.000     -1.619   -1.699    0.357
 LGL           N33    N    NRD5      0.000     -2.002   -2.956    0.302
 LGL           N35    N    NR5       0.000     -3.374   -3.002    0.000
 LGL           C18    C    CR6       0.000     -4.154   -4.157   -0.141
 LGL           C12    C    CR16      0.000     -4.009   -5.204    0.758
 LGL           H12    H    H         0.000     -3.294   -5.129    1.568
 LGL           C15    C    CR6       0.000     -4.787   -6.352    0.614
 LGL           C22    C    CR5       0.000     -4.640   -7.472    1.569
 LGL           N36    N    NR15      0.000     -5.351   -8.655    1.541
 LGL           HN36   H    H         0.000     -6.081   -8.911    0.845
 LGL           N34    N    NRD5      0.000     -3.820   -7.507    2.582
 LGL           N37    N    NR15      0.000     -3.986   -8.736    3.234
 LGL           HN37   H    H         0.000     -3.471   -9.060    4.077
 LGL           C24    C    CR5       0.000     -4.938   -9.422    2.568
 LGL           O41    O    O         0.000     -5.351  -10.534    2.848
 LGL           C7     C    CR16      0.000     -5.706   -6.439   -0.432
 LGL           H7     H    H         0.000     -6.312   -7.329   -0.547
 LGL           C9     C    CR16      0.000     -5.071   -4.255   -1.179
 LGL           H9     H    H         0.000     -5.183   -3.437   -1.880
 LGL           C3     C    CR16      0.000     -5.842   -5.393   -1.321
 LGL           H3     H    H         0.000     -6.556   -5.464   -2.132
 LGL           C20    C    CR5       0.000     -3.802   -1.726   -0.131
 LGL           C23    C    C         0.000     -5.122   -1.161   -0.452
 LGL           O40    O    O         0.000     -6.121   -1.855   -0.494
 LGL           N38    N    N         0.000     -5.171    0.167   -0.699
 LGL           C28    C    CH2       0.000     -3.974    0.971   -0.910
 LGL           H28    H    H         0.000     -4.246    2.019   -0.771
 LGL           H28A   H    H         0.000     -3.645    0.816   -1.940
 LGL           C25    C    CH2       0.000     -2.840    0.605    0.049
 LGL           H25A   H    H         0.000     -3.065    0.984    1.048
 LGL           H25    H    H         0.000     -1.903    1.042   -0.302
 LGL           C16    C    CR5       0.000     -2.710   -0.895    0.097
 LGL           C19    C    CR6       0.000     -6.419    0.795   -0.754
 LGL           C10    C    CR16      0.000     -7.280    0.724    0.335
 LGL           H10    H    H         0.000     -6.983    0.183    1.225
 LGL           C11    C    CR16      0.000     -6.797    1.490   -1.897
 LGL           H11    H    H         0.000     -6.124    1.545   -2.744
 LGL           C6     C    CR16      0.000     -8.026    2.110   -1.953
 LGL           H6     H    H         0.000     -8.320    2.652   -2.844
 LGL           C13    C    CR6       0.000     -8.892    2.039   -0.863
 LGL           C5     C    CR16      0.000     -8.511    1.343    0.283
 LGL           H5     H    H         0.000     -9.181    1.287    1.131
 LGL           C14    C    CR6       0.000    -10.216    2.705   -0.921
 LGL           C4     C    CR16      0.000    -11.379    1.968   -0.706
 LGL           H4     H    H         0.000    -11.318    0.908   -0.496
 LGL           C1     C    CR16      0.000    -12.609    2.593   -0.762
 LGL           H1     H    H         0.000    -13.514    2.021   -0.594
 LGL           C17    C    CR6       0.000    -10.302    4.069   -1.193
 LGL           C8     C    CR16      0.000    -11.537    4.683   -1.247
 LGL           H8     H    H         0.000    -11.604    5.743   -1.458
 LGL           C2     C    CR16      0.000    -12.688    3.947   -1.031
 LGL           H2     H    H         0.000    -13.655    4.434   -1.074
 LGL           C31    C    CH2       0.000     -9.049    4.873   -1.428
 LGL           H31    H    H         0.000     -9.312    5.837   -1.867
 LGL           H31A   H    H         0.000     -8.392    4.330   -2.111
 LGL           N39    N    NT        0.000     -8.357    5.087   -0.150
 LGL           C30    C    CH2       0.000     -9.112    6.035    0.710
 LGL           H30    H    H         0.000     -9.916    5.536    1.255
 LGL           H30A   H    H         0.000     -9.524    6.866    0.134
 LGL           C27    C    CH2       0.000     -8.065    6.569    1.712
 LGL           H27A   H    H         0.000     -8.075    6.002    2.645
 LGL           H27    H    H         0.000     -8.220    7.628    1.929
 LGL           C29    C    CH2       0.000     -7.044    5.750   -0.359
 LGL           H29    H    H         0.000     -7.101    6.533   -1.119
 LGL           H29A   H    H         0.000     -6.267    5.034   -0.634
 LGL           C26    C    CH2       0.000     -6.705    6.381    1.008
 LGL           H26A   H    H         0.000     -6.216    7.351    0.893
 LGL           H26    H    H         0.000     -6.071    5.725    1.608
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 LGL      F44    n/a    C32    START
 LGL      C32    F44    C21    .
 LGL      F42    C32    .      .
 LGL      F43    C32    .      .
 LGL      C21    C32    N33    .
 LGL      N33    C21    N35    .
 LGL      N35    N33    C20    .
 LGL      C18    N35    C9     .
 LGL      C12    C18    C15    .
 LGL      H12    C12    .      .
 LGL      C15    C12    C7     .
 LGL      C22    C15    N34    .
 LGL      N36    C22    HN36   .
 LGL      HN36   N36    .      .
 LGL      N34    C22    N37    .
 LGL      N37    N34    C24    .
 LGL      HN37   N37    .      .
 LGL      C24    N37    O41    .
 LGL      O41    C24    .      .
 LGL      C7     C15    H7     .
 LGL      H7     C7     .      .
 LGL      C9     C18    C3     .
 LGL      H9     C9     .      .
 LGL      C3     C9     H3     .
 LGL      H3     C3     .      .
 LGL      C20    N35    C23    .
 LGL      C23    C20    N38    .
 LGL      O40    C23    .      .
 LGL      N38    C23    C19    .
 LGL      C28    N38    C25    .
 LGL      H28    C28    .      .
 LGL      H28A   C28    .      .
 LGL      C25    C28    C16    .
 LGL      H25A   C25    .      .
 LGL      H25    C25    .      .
 LGL      C16    C25    .      .
 LGL      C19    N38    C11    .
 LGL      C10    C19    H10    .
 LGL      H10    C10    .      .
 LGL      C11    C19    C6     .
 LGL      H11    C11    .      .
 LGL      C6     C11    C13    .
 LGL      H6     C6     .      .
 LGL      C13    C6     C14    .
 LGL      C5     C13    H5     .
 LGL      H5     C5     .      .
 LGL      C14    C13    C17    .
 LGL      C4     C14    C1     .
 LGL      H4     C4     .      .
 LGL      C1     C4     H1     .
 LGL      H1     C1     .      .
 LGL      C17    C14    C31    .
 LGL      C8     C17    C2     .
 LGL      H8     C8     .      .
 LGL      C2     C8     H2     .
 LGL      H2     C2     .      .
 LGL      C31    C17    N39    .
 LGL      H31    C31    .      .
 LGL      H31A   C31    .      .
 LGL      N39    C31    C29    .
 LGL      C30    N39    C27    .
 LGL      H30    C30    .      .
 LGL      H30A   C30    .      .
 LGL      C27    C30    H27    .
 LGL      H27A   C27    .      .
 LGL      H27    C27    .      .
 LGL      C29    N39    C26    .
 LGL      H29    C29    .      .
 LGL      H29A   C29    .      .
 LGL      C26    C29    H26    .
 LGL      H26A   C26    .      .
 LGL      H26    C26    .      END
 LGL      C1     C2     .    ADD
 LGL      C3     C7     .    ADD
 LGL      C5     C10    .    ADD
 LGL      C16    C20    .    ADD
 LGL      C16    C21    .    ADD
 LGL      C24    N36    .    ADD
 LGL      C26    C27    .    ADD
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
 LGL      C1     C2        double      1.390    0.020
 LGL      C1     C4        single      1.390    0.020
 LGL      C2     C8        single      1.390    0.020
 LGL      C3     C7        double      1.390    0.020
 LGL      C3     C9        single      1.390    0.020
 LGL      C4     C14       double      1.390    0.020
 LGL      C5     C10       double      1.390    0.020
 LGL      C5     C13       single      1.390    0.020
 LGL      C6     C11       single      1.390    0.020
 LGL      C13    C6        double      1.390    0.020
 LGL      C7     C15       single      1.390    0.020
 LGL      C8     C17       double      1.390    0.020
 LGL      C9     C18       double      1.390    0.020
 LGL      C10    C19       single      1.390    0.020
 LGL      C11    C19       double      1.390    0.020
 LGL      C15    C12       double      1.390    0.020
 LGL      C12    C18       single      1.390    0.020
 LGL      C14    C13       single      1.487    0.020
 LGL      C17    C14       single      1.487    0.020
 LGL      C22    C15       single      1.490    0.020
 LGL      C16    C20       double      1.490    0.020
 LGL      C16    C21       single      1.490    0.020
 LGL      C16    C25       single      1.510    0.020
 LGL      C31    C17       single      1.511    0.020
 LGL      C18    N35       single      1.337    0.020
 LGL      C19    N38       single      1.400    0.020
 LGL      C23    C20       single      1.490    0.020
 LGL      C20    N35       single      1.337    0.020
 LGL      C21    C32       single      1.500    0.020
 LGL      N33    C21       double      1.350    0.020
 LGL      N34    C22       double      1.350    0.020
 LGL      N36    C22       single      1.340    0.020
 LGL      N38    C23       single      1.330    0.020
 LGL      O40    C23       double      1.220    0.020
 LGL      C24    N36       single      1.340    0.020
 LGL      C24    N37       single      1.340    0.020
 LGL      O41    C24       double      1.285    0.020
 LGL      C25    C28       single      1.524    0.020
 LGL      C26    C27       single      1.524    0.020
 LGL      C26    C29       single      1.524    0.020
 LGL      C27    C30       single      1.524    0.020
 LGL      C28    N38       single      1.455    0.020
 LGL      C29    N39       single      1.469    0.020
 LGL      C30    N39       single      1.469    0.020
 LGL      N39    C31       single      1.469    0.020
 LGL      F42    C32       single      1.320    0.020
 LGL      F43    C32       single      1.320    0.020
 LGL      C32    F44       single      1.320    0.020
 LGL      N35    N33       single      1.402    0.020
 LGL      N37    N34       single      1.402    0.020
 LGL      H1     C1        single      1.083    0.020
 LGL      H2     C2        single      1.083    0.020
 LGL      H3     C3        single      1.083    0.020
 LGL      H4     C4        single      1.083    0.020
 LGL      H5     C5        single      1.083    0.020
 LGL      H6     C6        single      1.083    0.020
 LGL      H7     C7        single      1.083    0.020
 LGL      H8     C8        single      1.083    0.020
 LGL      H9     C9        single      1.083    0.020
 LGL      H10    C10       single      1.083    0.020
 LGL      H11    C11       single      1.083    0.020
 LGL      H12    C12       single      1.083    0.020
 LGL      H25    C25       single      1.092    0.020
 LGL      H25A   C25       single      1.092    0.020
 LGL      H26    C26       single      1.092    0.020
 LGL      H26A   C26       single      1.092    0.020
 LGL      H27    C27       single      1.092    0.020
 LGL      H27A   C27       single      1.092    0.020
 LGL      H28    C28       single      1.092    0.020
 LGL      H28A   C28       single      1.092    0.020
 LGL      H29    C29       single      1.092    0.020
 LGL      H29A   C29       single      1.092    0.020
 LGL      H30    C30       single      1.092    0.020
 LGL      H30A   C30       single      1.092    0.020
 LGL      H31    C31       single      1.092    0.020
 LGL      H31A   C31       single      1.092    0.020
 LGL      HN36   N36       single      1.040    0.020
 LGL      HN37   N37       single      1.040    0.020
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
 LGL      F44    C32    F42     109.470    3.000
 LGL      F44    C32    F43     109.470    3.000
 LGL      F44    C32    C21     109.500    3.000
 LGL      F42    C32    F43     109.470    3.000
 LGL      F42    C32    C21     109.500    3.000
 LGL      F43    C32    C21     109.500    3.000
 LGL      C32    C21    N33     108.000    3.000
 LGL      C32    C21    C16     126.000    3.000
 LGL      N33    C21    C16     108.000    3.000
 LGL      C21    N33    N35     108.000    3.000
 LGL      N33    N35    C18     108.000    3.000
 LGL      N33    N35    C20     108.000    3.000
 LGL      C18    N35    C20     108.000    3.000
 LGL      N35    C18    C12     132.000    3.000
 LGL      N35    C18    C9      132.000    3.000
 LGL      C12    C18    C9      120.000    3.000
 LGL      C18    C12    H12     120.000    3.000
 LGL      C18    C12    C15     120.000    3.000
 LGL      H12    C12    C15     120.000    3.000
 LGL      C12    C15    C22     120.000    3.000
 LGL      C12    C15    C7      120.000    3.000
 LGL      C22    C15    C7      120.000    3.000
 LGL      C15    C22    N36     108.000    3.000
 LGL      C15    C22    N34     126.000    3.000
 LGL      N36    C22    N34     108.000    3.000
 LGL      C22    N36    HN36    126.000    3.000
 LGL      C22    N36    C24     108.000    3.000
 LGL      HN36   N36    C24     126.000    3.000
 LGL      C22    N34    N37     108.000    3.000
 LGL      N34    N37    HN37    108.000    3.000
 LGL      N34    N37    C24     108.000    3.000
 LGL      HN37   N37    C24     126.000    3.000
 LGL      N37    C24    O41     108.000    3.000
 LGL      N37    C24    N36     108.000    3.000
 LGL      O41    C24    N36     108.000    3.000
 LGL      C15    C7     H7      120.000    3.000
 LGL      C15    C7     C3      120.000    3.000
 LGL      H7     C7     C3      120.000    3.000
 LGL      C18    C9     H9      120.000    3.000
 LGL      C18    C9     C3      120.000    3.000
 LGL      H9     C9     C3      120.000    3.000
 LGL      C9     C3     H3      120.000    3.000
 LGL      C9     C3     C7      120.000    3.000
 LGL      H3     C3     C7      120.000    3.000
 LGL      N35    C20    C23     126.000    3.000
 LGL      N35    C20    C16     108.000    3.000
 LGL      C23    C20    C16     117.000    3.000
 LGL      C20    C23    O40     120.500    3.000
 LGL      C20    C23    N38     120.000    3.000
 LGL      O40    C23    N38     123.000    3.000
 LGL      C23    N38    C28     127.000    3.000
 LGL      C23    N38    C19     120.000    3.000
 LGL      C28    N38    C19     120.000    3.000
 LGL      N38    C28    H28     109.470    3.000
 LGL      N38    C28    H28A    109.470    3.000
 LGL      N38    C28    C25     105.000    3.000
 LGL      H28    C28    H28A    107.900    3.000
 LGL      H28    C28    C25     109.470    3.000
 LGL      H28A   C28    C25     109.470    3.000
 LGL      C28    C25    H25A    109.470    3.000
 LGL      C28    C25    H25     109.470    3.000
 LGL      C28    C25    C16     109.470    3.000
 LGL      H25A   C25    H25     107.900    3.000
 LGL      H25A   C25    C16     109.470    3.000
 LGL      H25    C25    C16     109.470    3.000
 LGL      C25    C16    C20     126.000    3.000
 LGL      C25    C16    C21     126.000    3.000
 LGL      C20    C16    C21     108.000    3.000
 LGL      N38    C19    C10     120.000    3.000
 LGL      N38    C19    C11     120.000    3.000
 LGL      C10    C19    C11     120.000    3.000
 LGL      C19    C10    H10     120.000    3.000
 LGL      C19    C10    C5      120.000    3.000
 LGL      H10    C10    C5      120.000    3.000
 LGL      C19    C11    H11     120.000    3.000
 LGL      C19    C11    C6      120.000    3.000
 LGL      H11    C11    C6      120.000    3.000
 LGL      C11    C6     H6      120.000    3.000
 LGL      C11    C6     C13     120.000    3.000
 LGL      H6     C6     C13     120.000    3.000
 LGL      C6     C13    C5      120.000    3.000
 LGL      C6     C13    C14     120.000    3.000
 LGL      C5     C13    C14     120.000    3.000
 LGL      C13    C5     H5      120.000    3.000
 LGL      C13    C5     C10     120.000    3.000
 LGL      H5     C5     C10     120.000    3.000
 LGL      C13    C14    C4      120.000    3.000
 LGL      C13    C14    C17     120.000    3.000
 LGL      C4     C14    C17     120.000    3.000
 LGL      C14    C4     H4      120.000    3.000
 LGL      C14    C4     C1      120.000    3.000
 LGL      H4     C4     C1      120.000    3.000
 LGL      C4     C1     H1      120.000    3.000
 LGL      C4     C1     C2      120.000    3.000
 LGL      H1     C1     C2      120.000    3.000
 LGL      C14    C17    C8      120.000    3.000
 LGL      C14    C17    C31     120.000    3.000
 LGL      C8     C17    C31     120.000    3.000
 LGL      C17    C8     H8      120.000    3.000
 LGL      C17    C8     C2      120.000    3.000
 LGL      H8     C8     C2      120.000    3.000
 LGL      C8     C2     H2      120.000    3.000
 LGL      C8     C2     C1      120.000    3.000
 LGL      H2     C2     C1      120.000    3.000
 LGL      C17    C31    H31     109.470    3.000
 LGL      C17    C31    H31A    109.470    3.000
 LGL      C17    C31    N39     109.500    3.000
 LGL      H31    C31    H31A    107.900    3.000
 LGL      H31    C31    N39     109.470    3.000
 LGL      H31A   C31    N39     109.470    3.000
 LGL      C31    N39    C30     109.470    3.000
 LGL      C31    N39    C29     109.470    3.000
 LGL      C30    N39    C29     109.470    3.000
 LGL      N39    C30    H30     109.470    3.000
 LGL      N39    C30    H30A    109.470    3.000
 LGL      N39    C30    C27     109.470    3.000
 LGL      H30    C30    H30A    107.900    3.000
 LGL      H30    C30    C27     109.470    3.000
 LGL      H30A   C30    C27     109.470    3.000
 LGL      C30    C27    H27A    109.470    3.000
 LGL      C30    C27    H27     109.470    3.000
 LGL      C30    C27    C26     111.000    3.000
 LGL      H27A   C27    H27     107.900    3.000
 LGL      H27A   C27    C26     109.470    3.000
 LGL      H27    C27    C26     109.470    3.000
 LGL      N39    C29    H29     109.470    3.000
 LGL      N39    C29    H29A    109.470    3.000
 LGL      N39    C29    C26     109.470    3.000
 LGL      H29    C29    H29A    107.900    3.000
 LGL      H29    C29    C26     109.470    3.000
 LGL      H29A   C29    C26     109.470    3.000
 LGL      C29    C26    H26A    109.470    3.000
 LGL      C29    C26    H26     109.470    3.000
 LGL      C29    C26    C27     111.000    3.000
 LGL      H26A   C26    H26     107.900    3.000
 LGL      H26A   C26    C27     109.470    3.000
 LGL      H26    C26    C27     109.470    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
 LGL      var_1    F44    C32    C21    N33      150.022   20.000   1
 LGL      CONST_1  C32    C21    N33    N35      180.000    0.000   0
 LGL      CONST_2  C21    N33    N35    C20        0.000    0.000   0
 LGL      var_2    N33    N35    C18    C9      -137.142   20.000   1
 LGL      CONST_3  N35    C18    C12    C15      180.000    0.000   0
 LGL      CONST_4  C18    C12    C15    C7         0.000    0.000   0
 LGL      var_3    C12    C15    C22    N34       -0.052   20.000   1
 LGL      CONST_5  C15    C22    N36    C24      180.000    0.000   0
 LGL      CONST_6  C15    C22    N34    N37      180.000    0.000   0
 LGL      CONST_7  C22    N34    N37    C24        0.000    0.000   0
 LGL      CONST_8  N34    N37    C24    O41      180.000    0.000   0
 LGL      CONST_9  N37    C24    N36    C22        0.000    0.000   0
 LGL      CONST_10 C12    C15    C7     C3         0.000    0.000   0
 LGL      CONST_11 N35    C18    C9     C3       180.000    0.000   0
 LGL      CONST_12 C18    C9     C3     C7         0.000    0.000   0
 LGL      CONST_13 C9     C3     C7     C15        0.000    0.000   0
 LGL      CONST_14 N33    N35    C20    C23      180.000    0.000   0
 LGL      var_4    N35    C20    C23    N38      180.000   20.000   1
 LGL      CONST_15 C20    C23    N38    C19      180.000    0.000   0
 LGL      var_5    C23    N38    C28    C25      -30.000   20.000   1
 LGL      var_6    N38    C28    C25    C16       60.000   20.000   3
 LGL      var_7    C28    C25    C16    C20      -30.000   20.000   2
 LGL      CONST_16 C25    C16    C20    N35      180.000    0.000   0
 LGL      CONST_17 C25    C16    C21    C32        0.000    0.000   0
 LGL      var_8    C23    N38    C19    C11     -122.819   20.000   1
 LGL      CONST_18 N38    C19    C10    C5       180.000    0.000   0
 LGL      CONST_19 N38    C19    C11    C6       180.000    0.000   0
 LGL      CONST_20 C19    C11    C6     C13        0.000    0.000   0
 LGL      CONST_21 C11    C6     C13    C14      180.000    0.000   0
 LGL      CONST_22 C6     C13    C5     C10        0.000    0.000   0
 LGL      CONST_23 C13    C5     C10    C19        0.000    0.000   0
 LGL      CONST_24 C6     C13    C14    C17        0.000    0.000   0
 LGL      CONST_25 C13    C14    C4     C1       180.000    0.000   0
 LGL      CONST_26 C14    C4     C1     C2         0.000    0.000   0
 LGL      CONST_27 C4     C1     C2     C8         0.000    0.000   0
 LGL      CONST_28 C13    C14    C17    C31        0.000    0.000   0
 LGL      CONST_29 C14    C17    C8     C2         0.000    0.000   0
 LGL      CONST_30 C17    C8     C2     C1         0.000    0.000   0
 LGL      var_9    C14    C17    C31    N39      -74.149   20.000   2
 LGL      var_10   C17    C31    N39    C29      173.955   20.000   1
 LGL      var_11   C31    N39    C30    C27     -150.000   20.000   1
 LGL      var_12   N39    C30    C27    C26       30.000   20.000   3
 LGL      var_13   C31    N39    C29    C26      150.000   20.000   1
 LGL      var_14   N39    C29    C26    C27      -30.000   20.000   3
 LGL      var_15   C29    C26    C27    C30        0.000   20.000   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
 LGL      chir_01  C32    C21    F42    F43       negativ
 LGL      chir_02  N39    C29    C30    C31       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
 LGL      plan-1    C1        0.020
 LGL      plan-1    C2        0.020
 LGL      plan-1    C4        0.020
 LGL      plan-1    H1        0.020
 LGL      plan-1    C8        0.020
 LGL      plan-1    C14       0.020
 LGL      plan-1    C17       0.020
 LGL      plan-1    H2        0.020
 LGL      plan-1    H4        0.020
 LGL      plan-1    H8        0.020
 LGL      plan-1    C13       0.020
 LGL      plan-1    C31       0.020
 LGL      plan-2    C3        0.020
 LGL      plan-2    C7        0.020
 LGL      plan-2    C9        0.020
 LGL      plan-2    H3        0.020
 LGL      plan-2    C12       0.020
 LGL      plan-2    C15       0.020
 LGL      plan-2    C18       0.020
 LGL      plan-2    H7        0.020
 LGL      plan-2    H9        0.020
 LGL      plan-2    H12       0.020
 LGL      plan-2    C22       0.020
 LGL      plan-2    N35       0.020
 LGL      plan-3    C5        0.020
 LGL      plan-3    C10       0.020
 LGL      plan-3    C13       0.020
 LGL      plan-3    H5        0.020
 LGL      plan-3    C6        0.020
 LGL      plan-3    C11       0.020
 LGL      plan-3    C19       0.020
 LGL      plan-3    H6        0.020
 LGL      plan-3    H10       0.020
 LGL      plan-3    H11       0.020
 LGL      plan-3    C14       0.020
 LGL      plan-3    N38       0.020
 LGL      plan-4    C16       0.020
 LGL      plan-4    C20       0.020
 LGL      plan-4    C21       0.020
 LGL      plan-4    C25       0.020
 LGL      plan-4    N33       0.020
 LGL      plan-4    N35       0.020
 LGL      plan-4    C23       0.020
 LGL      plan-4    C32       0.020
 LGL      plan-4    C18       0.020
 LGL      plan-5    C22       0.020
 LGL      plan-5    C15       0.020
 LGL      plan-5    N34       0.020
 LGL      plan-5    N36       0.020
 LGL      plan-5    C24       0.020
 LGL      plan-5    N37       0.020
 LGL      plan-5    O41       0.020
 LGL      plan-5    HN36      0.020
 LGL      plan-5    HN37      0.020
 LGL      plan-6    C23       0.020
 LGL      plan-6    C20       0.020
 LGL      plan-6    N38       0.020
 LGL      plan-6    O40       0.020
 LGL      plan-7    N38       0.020
 LGL      plan-7    C19       0.020
 LGL      plan-7    C23       0.020
 LGL      plan-7    C28       0.020
# ------------------------------------------------------