File: VG6.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
VG6      VG6 'N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-' non-polymer        76  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG6
#
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
 VG6           F76    F    F         0.000      0.000    0.000    0.000
 VG6           C73    C    CT        0.000     -0.484   -0.577    1.102
 VG6           F74    F    F         0.000     -0.941    0.375    1.917
 VG6           F75    F    F         0.000     -1.470   -1.386    0.761
 VG6           C67    C    CR6       0.000      0.602   -1.431    1.848
 VG6           C66    C    CR16      0.000      1.872   -1.739    1.242
 VG6           H66    H    H         0.000      2.090   -1.375    0.246
 VG6           C65    C    CR16      0.000      2.838   -2.510    1.929
 VG6           H65    H    H         0.000      3.787   -2.730    1.457
 VG6           C64    C    CR16      0.000      2.568   -2.995    3.230
 VG6           H64    H    H         0.000      3.315   -3.584    3.747
 VG6           C68    C    CR16      0.000      0.363   -1.943    3.178
 VG6           H68    H    H         0.000     -0.582   -1.729    3.663
 VG6           C61    C    CR6       0.000      1.329   -2.717    3.866
 VG6           C59    C    CH2       0.000      1.060   -3.254    5.267
 VG6           H591   H    H         0.000      0.894   -2.385    5.907
 VG6           H592   H    H         0.000      1.971   -3.768    5.583
 VG6           N16    N    NH1       0.000     -0.098   -4.182    5.378
 VG6           H16    H    H         0.000     -0.858   -4.043    6.029
 VG6           C15    C    CH2       0.000     -0.032   -5.317    4.449
 VG6           H151   H    H         0.000      0.618   -6.070    4.900
 VG6           H152   H    H         0.000      0.420   -4.956    3.523
 VG6           C12    C    CH1       0.000     -1.393   -5.934    4.145
 VG6           H12    H    H         0.000     -1.835   -6.329    5.071
 VG6           O13    O    OH1       0.000     -2.193   -4.892    3.645
 VG6           H13    H    H         0.000     -1.838   -4.047    3.947
 VG6           C10    C    CH1       0.000     -1.240   -7.080    3.109
 VG6           H10    H    H         0.000     -0.443   -6.736    2.435
 VG6           C11    C    CH2       0.000     -2.451   -7.342    2.172
 VG6           H111   H    H         0.000     -2.224   -6.838    1.230
 VG6           H112   H    H         0.000     -3.311   -6.861    2.643
 VG6           C14    C    CR6       0.000     -2.770   -8.801    1.903
 VG6           C21    C    CR16      0.000     -2.030   -9.463    0.880
 VG6           H21    H    H         0.000     -1.267   -8.917    0.339
 VG6           C20    C    CR16      0.000     -2.272  -10.813    0.560
 VG6           H20    H    H         0.000     -1.698  -11.300   -0.218
 VG6           C19    C    CR16      0.000     -3.267  -11.526    1.259
 VG6           H19    H    H         0.000     -3.461  -12.563    1.017
 VG6           C18    C    CR16      0.000     -4.013  -10.885    2.279
 VG6           H18    H    H         0.000     -4.775  -11.438    2.815
 VG6           C17    C    CR16      0.000     -3.771   -9.527    2.603
 VG6           H17    H    H         0.000     -4.347   -9.044    3.383
 VG6           N8     N    NH1       0.000     -0.720   -8.312    3.688
 VG6           H8     H    H         0.000     -1.333   -8.883    4.251
 VG6           C7     C    C         0.000      0.551   -8.715    3.499
 VG6           O9     O    O         0.000      1.343   -8.053    2.826
 VG6           C3     C    CR6       0.000      0.888  -10.006    4.109
 VG6           C2     C    CR16      0.000     -0.061  -11.064    4.172
 VG6           H2     H    H         0.000     -1.056  -10.915    3.772
 VG6           C4     C    CR16      0.000      2.188  -10.209    4.629
 VG6           H4     H    H         0.000      2.915   -9.408    4.580
 VG6           C5     C    CR6       0.000      2.549  -11.453    5.215
 VG6           C6     C    CR16      0.000      1.578  -12.496    5.266
 VG6           H6     H    H         0.000      1.847  -13.448    5.707
 VG6           C1     C    CR6       0.000      0.282  -12.316    4.756
 VG6           N38    N    NH1       0.000     -0.594  -13.376    4.845
 VG6           H38    H    H         0.000     -0.283  -14.196    5.347
 VG6           C39    C    CH2       0.000     -1.942  -13.411    4.269
 VG6           H391   H    H         0.000     -2.147  -14.415    3.892
 VG6           H392   H    H         0.000     -2.000  -12.696    3.446
 VG6           C41    C    CH3       0.000     -2.972  -13.045    5.339
 VG6           H413   H    H         0.000     -3.315  -12.054    5.181
 VG6           H412   H    H         0.000     -3.795  -13.712    5.286
 VG6           H411   H    H         0.000     -2.529  -13.112    6.300
 VG6           N47    N    N         0.000      3.825  -11.636    5.711
 VG6           C51    C    CH2       0.000      5.027  -11.337    4.930
 VG6           H511   H    H         0.000      5.220  -10.263    4.879
 VG6           H512   H    H         0.000      4.965  -11.743    3.919
 VG6           C50    C    CH2       0.000      6.157  -12.022    5.686
 VG6           H501   H    H         0.000      7.068  -11.420    5.678
 VG6           H502   H    H         0.000      6.372  -13.011    5.275
 VG6           C49    C    CH2       0.000      5.651  -12.164    7.120
 VG6           H491   H    H         0.000      5.982  -11.346    7.763
 VG6           H492   H    H         0.000      5.934  -13.117    7.571
 VG6           C48    C    C         0.000      4.133  -12.106    6.959
 VG6           O58    O    O         0.000      3.346  -12.440    7.836
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
 VG6      F76    n/a    C73    START
 VG6      C73    F76    C67    .
 VG6      F74    C73    .      .
 VG6      F75    C73    .      .
 VG6      C67    C73    C68    .
 VG6      C66    C67    C65    .
 VG6      H66    C66    .      .
 VG6      C65    C66    C64    .
 VG6      H65    C65    .      .
 VG6      C64    C65    H64    .
 VG6      H64    C64    .      .
 VG6      C68    C67    C61    .
 VG6      H68    C68    .      .
 VG6      C61    C68    C59    .
 VG6      C59    C61    N16    .
 VG6      H591   C59    .      .
 VG6      H592   C59    .      .
 VG6      N16    C59    C15    .
 VG6      H16    N16    .      .
 VG6      C15    N16    C12    .
 VG6      H151   C15    .      .
 VG6      H152   C15    .      .
 VG6      C12    C15    C10    .
 VG6      H12    C12    .      .
 VG6      O13    C12    H13    .
 VG6      H13    O13    .      .
 VG6      C10    C12    N8     .
 VG6      H10    C10    .      .
 VG6      C11    C10    C14    .
 VG6      H111   C11    .      .
 VG6      H112   C11    .      .
 VG6      C14    C11    C21    .
 VG6      C21    C14    C20    .
 VG6      H21    C21    .      .
 VG6      C20    C21    C19    .
 VG6      H20    C20    .      .
 VG6      C19    C20    C18    .
 VG6      H19    C19    .      .
 VG6      C18    C19    C17    .
 VG6      H18    C18    .      .
 VG6      C17    C18    H17    .
 VG6      H17    C17    .      .
 VG6      N8     C10    C7     .
 VG6      H8     N8     .      .
 VG6      C7     N8     C3     .
 VG6      O9     C7     .      .
 VG6      C3     C7     C4     .
 VG6      C2     C3     H2     .
 VG6      H2     C2     .      .
 VG6      C4     C3     C5     .
 VG6      H4     C4     .      .
 VG6      C5     C4     N47    .
 VG6      C6     C5     C1     .
 VG6      H6     C6     .      .
 VG6      C1     C6     N38    .
 VG6      N38    C1     C39    .
 VG6      H38    N38    .      .
 VG6      C39    N38    C41    .
 VG6      H391   C39    .      .
 VG6      H392   C39    .      .
 VG6      C41    C39    H411   .
 VG6      H413   C41    .      .
 VG6      H412   C41    .      .
 VG6      H411   C41    .      .
 VG6      N47    C5     C51    .
 VG6      C51    N47    C50    .
 VG6      H511   C51    .      .
 VG6      H512   C51    .      .
 VG6      C50    C51    C49    .
 VG6      H501   C50    .      .
 VG6      H502   C50    .      .
 VG6      C49    C50    C48    .
 VG6      H491   C49    .      .
 VG6      H492   C49    .      .
 VG6      C48    C49    O58    .
 VG6      O58    C48    .      END
 VG6      C1     C2     .    ADD
 VG6      C14    C17    .    ADD
 VG6      N47    C48    .    ADD
 VG6      C61    C64    .    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
 VG6      C1     C2        single      1.390    0.020
 VG6      C1     C6        double      1.390    0.020
 VG6      N38    C1        single      1.350    0.020
 VG6      C2     C3        double      1.390    0.020
 VG6      C4     C3        single      1.390    0.020
 VG6      C3     C7        single      1.500    0.020
 VG6      C5     C4        double      1.390    0.020
 VG6      C6     C5        single      1.390    0.020
 VG6      N47    C5        single      1.400    0.020
 VG6      C7     N8        single      1.330    0.020
 VG6      O9     C7        double      1.220    0.020
 VG6      N8     C10       single      1.450    0.020
 VG6      C11    C10       single      1.524    0.020
 VG6      C10    C12       single      1.524    0.020
 VG6      C14    C11       single      1.511    0.020
 VG6      O13    C12       single      1.432    0.020
 VG6      C12    C15       single      1.524    0.020
 VG6      C14    C17       single      1.390    0.020
 VG6      C21    C14       double      1.390    0.020
 VG6      C15    N16       single      1.450    0.020
 VG6      N16    C59       single      1.450    0.020
 VG6      C17    C18       double      1.390    0.020
 VG6      C18    C19       single      1.390    0.020
 VG6      C19    C20       double      1.390    0.020
 VG6      C20    C21       single      1.390    0.020
 VG6      C39    N38       single      1.450    0.020
 VG6      C41    C39       single      1.513    0.020
 VG6      N47    C48       single      1.330    0.020
 VG6      C51    N47       single      1.455    0.020
 VG6      C48    C49       single      1.510    0.020
 VG6      O58    C48       double      1.220    0.020
 VG6      C49    C50       single      1.524    0.020
 VG6      C50    C51       single      1.524    0.020
 VG6      C59    C61       single      1.511    0.020
 VG6      C61    C64       single      1.390    0.020
 VG6      C61    C68       double      1.390    0.020
 VG6      C64    C65       double      1.390    0.020
 VG6      C65    C66       single      1.390    0.020
 VG6      C66    C67       double      1.390    0.020
 VG6      C68    C67       single      1.390    0.020
 VG6      C67    C73       single      1.500    0.020
 VG6      F74    C73       single      1.320    0.020
 VG6      F75    C73       single      1.320    0.020
 VG6      C73    F76       single      1.320    0.020
 VG6      H2     C2        single      1.083    0.020
 VG6      H6     C6        single      1.083    0.020
 VG6      H38    N38       single      1.010    0.020
 VG6      H4     C4        single      1.083    0.020
 VG6      H8     N8        single      1.010    0.020
 VG6      H10    C10       single      1.099    0.020
 VG6      H111   C11       single      1.092    0.020
 VG6      H112   C11       single      1.092    0.020
 VG6      H12    C12       single      1.099    0.020
 VG6      H13    O13       single      0.967    0.020
 VG6      H151   C15       single      1.092    0.020
 VG6      H152   C15       single      1.092    0.020
 VG6      H17    C17       single      1.083    0.020
 VG6      H21    C21       single      1.083    0.020
 VG6      H16    N16       single      1.010    0.020
 VG6      H591   C59       single      1.092    0.020
 VG6      H592   C59       single      1.092    0.020
 VG6      H18    C18       single      1.083    0.020
 VG6      H19    C19       single      1.083    0.020
 VG6      H20    C20       single      1.083    0.020
 VG6      H391   C39       single      1.092    0.020
 VG6      H392   C39       single      1.092    0.020
 VG6      H411   C41       single      1.059    0.020
 VG6      H412   C41       single      1.059    0.020
 VG6      H413   C41       single      1.059    0.020
 VG6      H511   C51       single      1.092    0.020
 VG6      H512   C51       single      1.092    0.020
 VG6      H491   C49       single      1.092    0.020
 VG6      H492   C49       single      1.092    0.020
 VG6      H501   C50       single      1.092    0.020
 VG6      H502   C50       single      1.092    0.020
 VG6      H64    C64       single      1.083    0.020
 VG6      H68    C68       single      1.083    0.020
 VG6      H65    C65       single      1.083    0.020
 VG6      H66    C66       single      1.083    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
 VG6      F76    C73    F74     109.470    3.000
 VG6      F76    C73    F75     109.470    3.000
 VG6      F76    C73    C67     109.470    3.000
 VG6      F74    C73    F75     109.470    3.000
 VG6      F74    C73    C67     109.470    3.000
 VG6      F75    C73    C67     109.470    3.000
 VG6      C73    C67    C66     120.000    3.000
 VG6      C73    C67    C68     120.000    3.000
 VG6      C66    C67    C68     120.000    3.000
 VG6      C67    C66    H66     120.000    3.000
 VG6      C67    C66    C65     120.000    3.000
 VG6      H66    C66    C65     120.000    3.000
 VG6      C66    C65    H65     120.000    3.000
 VG6      C66    C65    C64     120.000    3.000
 VG6      H65    C65    C64     120.000    3.000
 VG6      C65    C64    H64     120.000    3.000
 VG6      C65    C64    C61     120.000    3.000
 VG6      H64    C64    C61     120.000    3.000
 VG6      C67    C68    H68     120.000    3.000
 VG6      C67    C68    C61     120.000    3.000
 VG6      H68    C68    C61     120.000    3.000
 VG6      C68    C61    C59     120.000    3.000
 VG6      C68    C61    C64     120.000    3.000
 VG6      C59    C61    C64     120.000    3.000
 VG6      C61    C59    H591    109.470    3.000
 VG6      C61    C59    H592    109.470    3.000
 VG6      C61    C59    N16     109.500    3.000
 VG6      H591   C59    H592    107.900    3.000
 VG6      H591   C59    N16     109.470    3.000
 VG6      H592   C59    N16     109.470    3.000
 VG6      C59    N16    H16     118.500    3.000
 VG6      C59    N16    C15     120.000    3.000
 VG6      H16    N16    C15     118.500    3.000
 VG6      N16    C15    H151    109.470    3.000
 VG6      N16    C15    H152    109.470    3.000
 VG6      N16    C15    C12     110.000    3.000
 VG6      H151   C15    H152    107.900    3.000
 VG6      H151   C15    C12     109.470    3.000
 VG6      H152   C15    C12     109.470    3.000
 VG6      C15    C12    H12     108.340    3.000
 VG6      C15    C12    O13     109.470    3.000
 VG6      C15    C12    C10     111.000    3.000
 VG6      H12    C12    O13     109.470    3.000
 VG6      H12    C12    C10     108.340    3.000
 VG6      O13    C12    C10     109.470    3.000
 VG6      C12    O13    H13     109.470    3.000
 VG6      C12    C10    H10     108.340    3.000
 VG6      C12    C10    C11     111.000    3.000
 VG6      C12    C10    N8      110.000    3.000
 VG6      H10    C10    C11     108.340    3.000
 VG6      H10    C10    N8      108.550    3.000
 VG6      C11    C10    N8      110.000    3.000
 VG6      C10    C11    H111    109.470    3.000
 VG6      C10    C11    H112    109.470    3.000
 VG6      C10    C11    C14     109.470    3.000
 VG6      H111   C11    H112    107.900    3.000
 VG6      H111   C11    C14     109.470    3.000
 VG6      H112   C11    C14     109.470    3.000
 VG6      C11    C14    C21     120.000    3.000
 VG6      C11    C14    C17     120.000    3.000
 VG6      C21    C14    C17     120.000    3.000
 VG6      C14    C21    H21     120.000    3.000
 VG6      C14    C21    C20     120.000    3.000
 VG6      H21    C21    C20     120.000    3.000
 VG6      C21    C20    H20     120.000    3.000
 VG6      C21    C20    C19     120.000    3.000
 VG6      H20    C20    C19     120.000    3.000
 VG6      C20    C19    H19     120.000    3.000
 VG6      C20    C19    C18     120.000    3.000
 VG6      H19    C19    C18     120.000    3.000
 VG6      C19    C18    H18     120.000    3.000
 VG6      C19    C18    C17     120.000    3.000
 VG6      H18    C18    C17     120.000    3.000
 VG6      C18    C17    H17     120.000    3.000
 VG6      C18    C17    C14     120.000    3.000
 VG6      H17    C17    C14     120.000    3.000
 VG6      C10    N8     H8      118.500    3.000
 VG6      C10    N8     C7      121.500    3.000
 VG6      H8     N8     C7      120.000    3.000
 VG6      N8     C7     O9      123.000    3.000
 VG6      N8     C7     C3      120.000    3.000
 VG6      O9     C7     C3      120.500    3.000
 VG6      C7     C3     C2      120.000    3.000
 VG6      C7     C3     C4      120.000    3.000
 VG6      C2     C3     C4      120.000    3.000
 VG6      C3     C2     H2      120.000    3.000
 VG6      C3     C2     C1      120.000    3.000
 VG6      H2     C2     C1      120.000    3.000
 VG6      C3     C4     H4      120.000    3.000
 VG6      C3     C4     C5      120.000    3.000
 VG6      H4     C4     C5      120.000    3.000
 VG6      C4     C5     C6      120.000    3.000
 VG6      C4     C5     N47     120.000    3.000
 VG6      C6     C5     N47     120.000    3.000
 VG6      C5     C6     H6      120.000    3.000
 VG6      C5     C6     C1      120.000    3.000
 VG6      H6     C6     C1      120.000    3.000
 VG6      C6     C1     N38     120.000    3.000
 VG6      C6     C1     C2      120.000    3.000
 VG6      N38    C1     C2      120.000    3.000
 VG6      C1     N38    H38     120.000    3.000
 VG6      C1     N38    C39     120.000    3.000
 VG6      H38    N38    C39     118.500    3.000
 VG6      N38    C39    H391    109.470    3.000
 VG6      N38    C39    H392    109.470    3.000
 VG6      N38    C39    C41     112.000    3.000
 VG6      H391   C39    H392    107.900    3.000
 VG6      H391   C39    C41     109.470    3.000
 VG6      H392   C39    C41     109.470    3.000
 VG6      C39    C41    H413    109.470    3.000
 VG6      C39    C41    H412    109.470    3.000
 VG6      C39    C41    H411    109.470    3.000
 VG6      H413   C41    H412    109.470    3.000
 VG6      H413   C41    H411    109.470    3.000
 VG6      H412   C41    H411    109.470    3.000
 VG6      C5     N47    C51     120.000    3.000
 VG6      C5     N47    C48     120.000    3.000
 VG6      C51    N47    C48     127.000    3.000
 VG6      N47    C51    H511    109.470    3.000
 VG6      N47    C51    H512    109.470    3.000
 VG6      N47    C51    C50     105.000    3.000
 VG6      H511   C51    H512    107.900    3.000
 VG6      H511   C51    C50     109.470    3.000
 VG6      H512   C51    C50     109.470    3.000
 VG6      C51    C50    H501    109.470    3.000
 VG6      C51    C50    H502    109.470    3.000
 VG6      C51    C50    C49     111.000    3.000
 VG6      H501   C50    H502    107.900    3.000
 VG6      H501   C50    C49     109.470    3.000
 VG6      H502   C50    C49     109.470    3.000
 VG6      C50    C49    H491    109.470    3.000
 VG6      C50    C49    H492    109.470    3.000
 VG6      C50    C49    C48     109.470    3.000
 VG6      H491   C49    H492    107.900    3.000
 VG6      H491   C49    C48     109.470    3.000
 VG6      H492   C49    C48     109.470    3.000
 VG6      C49    C48    O58     120.500    3.000
 VG6      C49    C48    N47     116.500    3.000
 VG6      O58    C48    N47     123.000    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
 VG6      var_1    F76    C73    C67    C68      168.868   20.000   1
 VG6      CONST_1  C73    C67    C66    C65      180.000    0.000   0
 VG6      CONST_2  C67    C66    C65    C64        0.000    0.000   0
 VG6      CONST_3  C66    C65    C64    C61        0.000    0.000   0
 VG6      CONST_4  C73    C67    C68    C61      180.000    0.000   0
 VG6      CONST_5  C67    C68    C61    C59      180.000    0.000   0
 VG6      CONST_6  C68    C61    C64    C65        0.000    0.000   0
 VG6      var_2    C68    C61    C59    N16       60.996   20.000   2
 VG6      var_3    C61    C59    N16    C15       54.084   20.000   3
 VG6      var_4    C59    N16    C15    C12     -156.849   20.000   3
 VG6      var_5    N16    C15    C12    C10      177.361   20.000   3
 VG6      var_6    C15    C12    O13    H13      -22.754   20.000   1
 VG6      var_7    C15    C12    C10    N8        77.193   20.000   3
 VG6      var_8    C12    C10    C11    C14     -139.546   20.000   3
 VG6      var_9    C10    C11    C14    C21      -83.147   20.000   2
 VG6      CONST_7  C11    C14    C17    C18      180.000    0.000   0
 VG6      CONST_8  C11    C14    C21    C20      180.000    0.000   0
 VG6      CONST_9  C14    C21    C20    C19        0.000    0.000   0
 VG6      CONST_10 C21    C20    C19    C18        0.000    0.000   0
 VG6      CONST_11 C20    C19    C18    C17        0.000    0.000   0
 VG6      CONST_12 C19    C18    C17    C14        0.000    0.000   0
 VG6      var_10   C12    C10    N8     C7      -104.716   20.000   3
 VG6      CONST_13 C10    N8     C7     C3       180.000    0.000   0
 VG6      var_11   N8     C7     C3     C4      -145.555   20.000   1
 VG6      CONST_14 C7     C3     C2     C1       180.000    0.000   0
 VG6      CONST_15 C7     C3     C4     C5       180.000    0.000   0
 VG6      CONST_16 C3     C4     C5     N47      180.000    0.000   0
 VG6      CONST_17 C4     C5     C6     C1         0.000    0.000   0
 VG6      CONST_18 C5     C6     C1     N38      180.000    0.000   0
 VG6      CONST_19 C6     C1     C2     C3         0.000    0.000   0
 VG6      var_12   C6     C1     N38    C39     -174.544   20.000   1
 VG6      var_13   C1     N38    C39    C41      -96.995   20.000   3
 VG6      var_14   N38    C39    C41    H411     -15.636   20.000   3
 VG6      var_15   C4     C5     N47    C51      -51.007   20.000   1
 VG6      CONST_20 C5     N47    C48    C49      180.000    0.000   0
 VG6      var_16   C5     N47    C51    C50      180.000   20.000   1
 VG6      var_17   N47    C51    C50    C49      -30.000   20.000   3
 VG6      var_18   C51    C50    C49    C48       30.000   20.000   3
 VG6      var_19   C50    C49    C48    O58      180.000   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
 VG6      chir_01  C10    N8     C11    C12       negativ
 VG6      chir_02  C12    C10    O13    C15       positiv
 VG6      chir_03  C73    C67    F74    F75       positiv
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
 VG6      plan-1    C1        0.020
 VG6      plan-1    C2        0.020
 VG6      plan-1    C6        0.020
 VG6      plan-1    N38       0.020
 VG6      plan-1    C3        0.020
 VG6      plan-1    C4        0.020
 VG6      plan-1    C5        0.020
 VG6      plan-1    H2        0.020
 VG6      plan-1    C7        0.020
 VG6      plan-1    H4        0.020
 VG6      plan-1    N47       0.020
 VG6      plan-1    H6        0.020
 VG6      plan-1    H38       0.020
 VG6      plan-2    C7        0.020
 VG6      plan-2    C3        0.020
 VG6      plan-2    N8        0.020
 VG6      plan-2    O9        0.020
 VG6      plan-2    H8        0.020
 VG6      plan-3    N8        0.020
 VG6      plan-3    C7        0.020
 VG6      plan-3    C10       0.020
 VG6      plan-3    H8        0.020
 VG6      plan-4    C14       0.020
 VG6      plan-4    C11       0.020
 VG6      plan-4    C17       0.020
 VG6      plan-4    C21       0.020
 VG6      plan-4    C18       0.020
 VG6      plan-4    C19       0.020
 VG6      plan-4    C20       0.020
 VG6      plan-4    H17       0.020
 VG6      plan-4    H18       0.020
 VG6      plan-4    H19       0.020
 VG6      plan-4    H20       0.020
 VG6      plan-4    H21       0.020
 VG6      plan-5    N16       0.020
 VG6      plan-5    C15       0.020
 VG6      plan-5    C59       0.020
 VG6      plan-5    H16       0.020
 VG6      plan-6    N38       0.020
 VG6      plan-6    C1        0.020
 VG6      plan-6    C39       0.020
 VG6      plan-6    H38       0.020
 VG6      plan-7    N47       0.020
 VG6      plan-7    C5        0.020
 VG6      plan-7    C48       0.020
 VG6      plan-7    C51       0.020
 VG6      plan-8    C48       0.020
 VG6      plan-8    N47       0.020
 VG6      plan-8    C49       0.020
 VG6      plan-8    O58       0.020
 VG6      plan-9    C61       0.020
 VG6      plan-9    C59       0.020
 VG6      plan-9    C64       0.020
 VG6      plan-9    C68       0.020
 VG6      plan-9    C65       0.020
 VG6      plan-9    C66       0.020
 VG6      plan-9    C67       0.020
 VG6      plan-9    H64       0.020
 VG6      plan-9    H65       0.020
 VG6      plan-9    H66       0.020
 VG6      plan-9    C73       0.020
 VG6      plan-9    H68       0.020
# ------------------------------------------------------