File: R6G.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
R6G      R6G 'RHODAMINE 6G                        ' non-polymer        81  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R6G
#
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
 R6G           O4     O    O         0.000      0.000    0.000    0.000
 R6G           C23    C    C         0.000     -1.053    0.274    0.540
 R6G           N2     N    NH1       0.000     -1.057    0.817    1.774
 R6G           HB     H    H         0.000     -1.932    1.046    2.223
 R6G           C24    C    CH2       0.000      0.209    1.076    2.464
 R6G           H241   H    H         0.000      0.811    1.768    1.872
 R6G           H242   H    H         0.000      0.753    0.137    2.589
 R6G           C25    C    CH2       0.000     -0.075    1.689    3.837
 R6G           H251   H    H         0.000     -0.677    0.996    4.427
 R6G           H252   H    H         0.000     -0.620    2.627    3.710
 R6G           C26    C    CH2       0.000      1.247    1.960    4.557
 R6G           H261   H    H         0.000      1.849    2.652    3.965
 R6G           H262   H    H         0.000      1.791    1.021    4.683
 R6G           C27    C    CH2       0.000      0.964    2.574    5.929
 R6G           H271   H    H         0.000      0.361    1.881    6.520
 R6G           H272   H    H         0.000      0.420    3.512    5.802
 R6G           C28    C    CH2       0.000      2.287    2.844    6.650
 R6G           H281   H    H         0.000      2.889    3.536    6.058
 R6G           H282   H    H         0.000      2.831    1.905    6.775
 R6G           C      C    CH2       0.000      2.004    3.458    8.023
 R6G           HC1    H    H         0.000      1.401    2.765    8.614
 R6G           HC2    H    H         0.000      1.458    4.395    7.896
 R6G           O      O    OH1       0.000      3.238    3.710    8.696
 R6G           HO1    H    H         0.000      3.058    4.098    9.563
 R6G           C17    C    CR6       0.000     -2.329    0.014   -0.155
 R6G           C16    C    CR16      0.000     -3.542    0.331    0.469
 R6G           H16    H    H         0.000     -3.539    0.766    1.461
 R6G           C15    C    CR16      0.000     -4.728    0.095   -0.163
 R6G           H15    H    H         0.000     -5.660    0.344    0.328
 R6G           C18    C    CR16      0.000     -2.323   -0.548   -1.431
 R6G           H18    H    H         0.000     -1.384   -0.790   -1.914
 R6G           C19    C    CR6       0.000     -3.529   -0.796   -2.082
 R6G           C22    C    C         0.000     -3.536   -1.395   -3.428
 R6G           O3     O    OC       -0.500     -4.621   -1.612   -4.011
 R6G           O2     O    OC       -0.500     -2.456   -1.686   -3.989
 R6G           C14    C    CR6       0.000     -4.745   -0.467   -1.443
 R6G           C7     C    CR6       0.000     -6.027   -0.720   -2.122
 R6G           C3     C    CR66      0.000     -6.584   -2.087   -2.249
 R6G           C4     C    CR16      0.000     -6.022   -3.145   -1.534
 R6G           H4     H    H         0.000     -5.164   -2.974   -0.897
 R6G           C5     C    CR6       0.000     -6.563   -4.408   -1.641
 R6G           C21    C    CH3       0.000     -5.959   -5.553   -0.870
 R6G           H213   H    H         0.000     -6.106   -6.456   -1.404
 R6G           H212   H    H         0.000     -4.922   -5.384   -0.741
 R6G           H211   H    H         0.000     -6.425   -5.625    0.079
 R6G           C6     C    CR6       0.000     -7.667   -4.627   -2.460
 R6G           C1     C    CR16      0.000     -8.229   -3.580   -3.179
 R6G           HA     H    H         0.000     -9.088   -3.758   -3.813
 R6G           N      N    NH1       0.000     -8.213   -5.907   -2.559
 R6G           H      H    H         0.000     -7.807   -6.671   -2.037
 R6G           C31    C    CH2       0.000     -9.375   -6.143   -3.419
 R6G           H311   H    H         0.000     -9.123   -5.883   -4.449
 R6G           H312   H    H         0.000    -10.209   -5.525   -3.082
 R6G           C32    C    CH3       0.000     -9.770   -7.620   -3.347
 R6G           H323   H    H         0.000    -10.014   -7.876   -2.348
 R6G           H322   H    H         0.000    -10.611   -7.795   -3.969
 R6G           H321   H    H         0.000     -8.962   -8.222   -3.675
 R6G           C8     C    CR66      0.000     -6.773    0.308   -2.673
 R6G           C13    C    CR16      0.000     -6.360    1.715   -2.623
 R6G           H13    H    H         0.000     -5.323    1.986   -2.471
 R6G           C12    C    CR6       0.000     -7.299    2.653   -2.769
 R6G           C20    C    CH3       0.000     -6.893    4.103   -2.761
 R6G           H203   H    H         0.000     -5.910    4.196   -3.144
 R6G           H202   H    H         0.000     -7.561    4.660   -3.366
 R6G           H201   H    H         0.000     -6.923    4.473   -1.770
 R6G           C11    C    CH1       0.000     -8.747    2.304   -2.942
 R6G           H11    H    H         0.000     -9.212    3.044   -3.608
 R6G           N1     N    NH1       0.000     -9.409    2.363   -1.632
 R6G           H1     H    H         0.000     -8.946    2.197   -0.750
 R6G           C29    C    CH2       0.000    -10.832    2.694   -1.775
 R6G           H291   H    H         0.000    -11.323    1.932   -2.383
 R6G           H292   H    H         0.000    -10.931    3.666   -2.262
 R6G           C30    C    CH3       0.000    -11.486    2.746   -0.392
 R6G           H303   H    H         0.000    -11.012    3.487    0.200
 R6G           H302   H    H         0.000    -12.515    2.985   -0.493
 R6G           H301   H    H         0.000    -11.391    1.804    0.084
 R6G           C10    C    CR16      0.000     -8.947    0.934   -3.525
 R6G           H10    H    H         0.000     -9.854    0.720   -4.078
 R6G           C9     C    CR66      0.000     -8.031   -0.023   -3.376
 R6G           O1     O    O2        0.000     -8.227   -1.292   -3.809
 R6G           C2     C    CR66      0.000     -7.690   -2.308   -3.084
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
 R6G      O4     n/a    C23    START
 R6G      C23    O4     C17    .
 R6G      N2     C23    C24    .
 R6G      HB     N2     .      .
 R6G      C24    N2     C25    .
 R6G      H241   C24    .      .
 R6G      H242   C24    .      .
 R6G      C25    C24    C26    .
 R6G      H251   C25    .      .
 R6G      H252   C25    .      .
 R6G      C26    C25    C27    .
 R6G      H261   C26    .      .
 R6G      H262   C26    .      .
 R6G      C27    C26    C28    .
 R6G      H271   C27    .      .
 R6G      H272   C27    .      .
 R6G      C28    C27    C      .
 R6G      H281   C28    .      .
 R6G      H282   C28    .      .
 R6G      C      C28    O      .
 R6G      HC1    C      .      .
 R6G      HC2    C      .      .
 R6G      O      C      HO1    .
 R6G      HO1    O      .      .
 R6G      C17    C23    C18    .
 R6G      C16    C17    C15    .
 R6G      H16    C16    .      .
 R6G      C15    C16    H15    .
 R6G      H15    C15    .      .
 R6G      C18    C17    C19    .
 R6G      H18    C18    .      .
 R6G      C19    C18    C14    .
 R6G      C22    C19    O2     .
 R6G      O3     C22    .      .
 R6G      O2     C22    .      .
 R6G      C14    C19    C7     .
 R6G      C7     C14    C8     .
 R6G      C3     C7     C4     .
 R6G      C4     C3     C5     .
 R6G      H4     C4     .      .
 R6G      C5     C4     C6     .
 R6G      C21    C5     H211   .
 R6G      H213   C21    .      .
 R6G      H212   C21    .      .
 R6G      H211   C21    .      .
 R6G      C6     C5     N      .
 R6G      C1     C6     HA     .
 R6G      HA     C1     .      .
 R6G      N      C6     C31    .
 R6G      H      N      .      .
 R6G      C31    N      C32    .
 R6G      H311   C31    .      .
 R6G      H312   C31    .      .
 R6G      C32    C31    H321   .
 R6G      H323   C32    .      .
 R6G      H322   C32    .      .
 R6G      H321   C32    .      .
 R6G      C8     C7     C13    .
 R6G      C13    C8     C12    .
 R6G      H13    C13    .      .
 R6G      C12    C13    C11    .
 R6G      C20    C12    H201   .
 R6G      H203   C20    .      .
 R6G      H202   C20    .      .
 R6G      H201   C20    .      .
 R6G      C11    C12    C10    .
 R6G      H11    C11    .      .
 R6G      N1     C11    C29    .
 R6G      H1     N1     .      .
 R6G      C29    N1     C30    .
 R6G      H291   C29    .      .
 R6G      H292   C29    .      .
 R6G      C30    C29    H301   .
 R6G      H303   C30    .      .
 R6G      H302   C30    .      .
 R6G      H301   C30    .      .
 R6G      C10    C11    C9     .
 R6G      H10    C10    .      .
 R6G      C9     C10    O1     .
 R6G      O1     C9     C2     .
 R6G      C2     O1     .      END
 R6G      C1     C2     .    ADD
 R6G      C2     C3     .    ADD
 R6G      C8     C9     .    ADD
 R6G      C14    C15    .    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
 R6G      O      C         single      1.432    0.020
 R6G      C      C28       single      1.524    0.020
 R6G      HC1    C         single      1.092    0.020
 R6G      HC2    C         single      1.092    0.020
 R6G      HO1    O         single      0.967    0.020
 R6G      N      C6        single      1.350    0.020
 R6G      C31    N         single      1.450    0.020
 R6G      H      N         single      1.010    0.020
 R6G      N1     C11       single      1.450    0.020
 R6G      C29    N1        single      1.450    0.020
 R6G      H1     N1        single      1.010    0.020
 R6G      C1     C2        double      1.390    0.020
 R6G      C1     C6        single      1.390    0.020
 R6G      HA     C1        single      1.083    0.020
 R6G      C2     C3        single      1.490    0.020
 R6G      C2     O1        single      1.370    0.020
 R6G      C4     C3        double      1.390    0.020
 R6G      C3     C7        single      1.490    0.020
 R6G      C5     C4        single      1.390    0.020
 R6G      H4     C4        single      1.083    0.020
 R6G      C6     C5        double      1.487    0.020
 R6G      C21    C5        single      1.506    0.020
 R6G      C8     C7        double      1.490    0.020
 R6G      C7     C14       single      1.487    0.020
 R6G      C8     C9        single      1.490    0.020
 R6G      C13    C8        single      1.390    0.020
 R6G      O1     C9        single      1.370    0.020
 R6G      C9     C10       double      1.390    0.020
 R6G      C10    C11       single      1.460    0.020
 R6G      H10    C10       single      1.083    0.020
 R6G      H11    C11       single      1.099    0.020
 R6G      C11    C12       single      1.480    0.020
 R6G      C12    C13       double      1.390    0.020
 R6G      C20    C12       single      1.506    0.020
 R6G      H13    C13       single      1.083    0.020
 R6G      C14    C15       single      1.390    0.020
 R6G      C14    C19       double      1.487    0.020
 R6G      C15    C16       double      1.390    0.020
 R6G      H15    C15       single      1.083    0.020
 R6G      C16    C17       single      1.390    0.020
 R6G      H16    C16       single      1.083    0.020
 R6G      C18    C17       double      1.390    0.020
 R6G      C17    C23       single      1.500    0.020
 R6G      C19    C18       single      1.390    0.020
 R6G      H18    C18       single      1.083    0.020
 R6G      C22    C19       single      1.500    0.020
 R6G      H201   C20       single      1.059    0.020
 R6G      H202   C20       single      1.059    0.020
 R6G      H203   C20       single      1.059    0.020
 R6G      H211   C21       single      1.059    0.020
 R6G      H212   C21       single      1.059    0.020
 R6G      H213   C21       single      1.059    0.020
 R6G      O2     C22       deloc       1.250    0.020
 R6G      O3     C22       deloc       1.250    0.020
 R6G      C23    O4        double      1.220    0.020
 R6G      N2     C23       single      1.330    0.020
 R6G      C24    N2        single      1.450    0.020
 R6G      HB     N2        single      1.010    0.020
 R6G      C25    C24       single      1.524    0.020
 R6G      H241   C24       single      1.092    0.020
 R6G      H242   C24       single      1.092    0.020
 R6G      C26    C25       single      1.524    0.020
 R6G      H251   C25       single      1.092    0.020
 R6G      H252   C25       single      1.092    0.020
 R6G      C27    C26       single      1.524    0.020
 R6G      H261   C26       single      1.092    0.020
 R6G      H262   C26       single      1.092    0.020
 R6G      C28    C27       single      1.524    0.020
 R6G      H271   C27       single      1.092    0.020
 R6G      H272   C27       single      1.092    0.020
 R6G      H281   C28       single      1.092    0.020
 R6G      H282   C28       single      1.092    0.020
 R6G      C30    C29       single      1.513    0.020
 R6G      H291   C29       single      1.092    0.020
 R6G      H292   C29       single      1.092    0.020
 R6G      H301   C30       single      1.059    0.020
 R6G      H302   C30       single      1.059    0.020
 R6G      H303   C30       single      1.059    0.020
 R6G      C32    C31       single      1.513    0.020
 R6G      H311   C31       single      1.092    0.020
 R6G      H312   C31       single      1.092    0.020
 R6G      H321   C32       single      1.059    0.020
 R6G      H322   C32       single      1.059    0.020
 R6G      H323   C32       single      1.059    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
 R6G      O4     C23    N2      123.000    3.000
 R6G      O4     C23    C17     120.500    3.000
 R6G      N2     C23    C17     120.000    3.000
 R6G      C23    N2     HB      120.000    3.000
 R6G      C23    N2     C24     121.500    3.000
 R6G      HB     N2     C24     118.500    3.000
 R6G      N2     C24    H241    109.470    3.000
 R6G      N2     C24    H242    109.470    3.000
 R6G      N2     C24    C25     112.000    3.000
 R6G      H241   C24    H242    107.900    3.000
 R6G      H241   C24    C25     109.470    3.000
 R6G      H242   C24    C25     109.470    3.000
 R6G      C24    C25    H251    109.470    3.000
 R6G      C24    C25    H252    109.470    3.000
 R6G      C24    C25    C26     111.000    3.000
 R6G      H251   C25    H252    107.900    3.000
 R6G      H251   C25    C26     109.470    3.000
 R6G      H252   C25    C26     109.470    3.000
 R6G      C25    C26    H261    109.470    3.000
 R6G      C25    C26    H262    109.470    3.000
 R6G      C25    C26    C27     111.000    3.000
 R6G      H261   C26    H262    107.900    3.000
 R6G      H261   C26    C27     109.470    3.000
 R6G      H262   C26    C27     109.470    3.000
 R6G      C26    C27    H271    109.470    3.000
 R6G      C26    C27    H272    109.470    3.000
 R6G      C26    C27    C28     111.000    3.000
 R6G      H271   C27    H272    107.900    3.000
 R6G      H271   C27    C28     109.470    3.000
 R6G      H272   C27    C28     109.470    3.000
 R6G      C27    C28    H281    109.470    3.000
 R6G      C27    C28    H282    109.470    3.000
 R6G      C27    C28    C       111.000    3.000
 R6G      H281   C28    H282    107.900    3.000
 R6G      H281   C28    C       109.470    3.000
 R6G      H282   C28    C       109.470    3.000
 R6G      C28    C      HC1     109.470    3.000
 R6G      C28    C      HC2     109.470    3.000
 R6G      C28    C      O       109.470    3.000
 R6G      HC1    C      HC2     107.900    3.000
 R6G      HC1    C      O       109.470    3.000
 R6G      HC2    C      O       109.470    3.000
 R6G      C      O      HO1     109.470    3.000
 R6G      C23    C17    C16     120.000    3.000
 R6G      C23    C17    C18     120.000    3.000
 R6G      C16    C17    C18     120.000    3.000
 R6G      C17    C16    H16     120.000    3.000
 R6G      C17    C16    C15     120.000    3.000
 R6G      H16    C16    C15     120.000    3.000
 R6G      C16    C15    H15     120.000    3.000
 R6G      C16    C15    C14     120.000    3.000
 R6G      H15    C15    C14     120.000    3.000
 R6G      C17    C18    H18     120.000    3.000
 R6G      C17    C18    C19     120.000    3.000
 R6G      H18    C18    C19     120.000    3.000
 R6G      C18    C19    C22     120.000    3.000
 R6G      C18    C19    C14     120.000    3.000
 R6G      C22    C19    C14     120.000    3.000
 R6G      C19    C22    O3      120.000    3.000
 R6G      C19    C22    O2      120.000    3.000
 R6G      O3     C22    O2      123.000    3.000
 R6G      C19    C14    C7      120.000    3.000
 R6G      C19    C14    C15     120.000    3.000
 R6G      C7     C14    C15     120.000    3.000
 R6G      C14    C7     C3      120.000    3.000
 R6G      C14    C7     C8      120.000    3.000
 R6G      C3     C7     C8      120.000    3.000
 R6G      C7     C3     C4      120.000    3.000
 R6G      C7     C3     C2      120.000    3.000
 R6G      C4     C3     C2      120.000    3.000
 R6G      C3     C4     H4      120.000    3.000
 R6G      C3     C4     C5      120.000    3.000
 R6G      H4     C4     C5      120.000    3.000
 R6G      C4     C5     C21     120.000    3.000
 R6G      C4     C5     C6      120.000    3.000
 R6G      C21    C5     C6      120.000    3.000
 R6G      C5     C21    H213    109.470    3.000
 R6G      C5     C21    H212    109.470    3.000
 R6G      C5     C21    H211    109.470    3.000
 R6G      H213   C21    H212    109.470    3.000
 R6G      H213   C21    H211    109.470    3.000
 R6G      H212   C21    H211    109.470    3.000
 R6G      C5     C6     C1      120.000    3.000
 R6G      C5     C6     N       120.000    3.000
 R6G      C1     C6     N       120.000    3.000
 R6G      C6     C1     HA      120.000    3.000
 R6G      C6     C1     C2      120.000    3.000
 R6G      HA     C1     C2      120.000    3.000
 R6G      C6     N      H       120.000    3.000
 R6G      C6     N      C31     120.000    3.000
 R6G      H      N      C31     118.500    3.000
 R6G      N      C31    H311    109.470    3.000
 R6G      N      C31    H312    109.470    3.000
 R6G      N      C31    C32     112.000    3.000
 R6G      H311   C31    H312    107.900    3.000
 R6G      H311   C31    C32     109.470    3.000
 R6G      H312   C31    C32     109.470    3.000
 R6G      C31    C32    H323    109.470    3.000
 R6G      C31    C32    H322    109.470    3.000
 R6G      C31    C32    H321    109.470    3.000
 R6G      H323   C32    H322    109.470    3.000
 R6G      H323   C32    H321    109.470    3.000
 R6G      H322   C32    H321    109.470    3.000
 R6G      C7     C8     C13     120.000    3.000
 R6G      C7     C8     C9      120.000    3.000
 R6G      C13    C8     C9      120.000    3.000
 R6G      C8     C13    H13     120.000    3.000
 R6G      C8     C13    C12     120.000    3.000
 R6G      H13    C13    C12     120.000    3.000
 R6G      C13    C12    C20     120.000    3.000
 R6G      C13    C12    C11     120.000    3.000
 R6G      C20    C12    C11     120.000    3.000
 R6G      C12    C20    H203    109.470    3.000
 R6G      C12    C20    H202    109.470    3.000
 R6G      C12    C20    H201    109.470    3.000
 R6G      H203   C20    H202    109.470    3.000
 R6G      H203   C20    H201    109.470    3.000
 R6G      H202   C20    H201    109.470    3.000
 R6G      C12    C11    H11     109.470    3.000
 R6G      C12    C11    N1      109.470    3.000
 R6G      C12    C11    C10     109.500    3.000
 R6G      H11    C11    N1      108.550    3.000
 R6G      H11    C11    C10     109.500    3.000
 R6G      N1     C11    C10     109.500    3.000
 R6G      C11    N1     H1      118.500    3.000
 R6G      C11    N1     C29     120.000    3.000
 R6G      H1     N1     C29     118.500    3.000
 R6G      N1     C29    H291    109.470    3.000
 R6G      N1     C29    H292    109.470    3.000
 R6G      N1     C29    C30     112.000    3.000
 R6G      H291   C29    H292    107.900    3.000
 R6G      H291   C29    C30     109.470    3.000
 R6G      H292   C29    C30     109.470    3.000
 R6G      C29    C30    H303    109.470    3.000
 R6G      C29    C30    H302    109.470    3.000
 R6G      C29    C30    H301    109.470    3.000
 R6G      H303   C30    H302    109.470    3.000
 R6G      H303   C30    H301    109.470    3.000
 R6G      H302   C30    H301    109.470    3.000
 R6G      C11    C10    H10     120.000    3.000
 R6G      C11    C10    C9      120.000    3.000
 R6G      H10    C10    C9      120.000    3.000
 R6G      C10    C9     O1      120.000    3.000
 R6G      C10    C9     C8      120.000    3.000
 R6G      O1     C9     C8      120.000    3.000
 R6G      C9     O1     C2      120.000    3.000
 R6G      O1     C2     C1      120.000    3.000
 R6G      O1     C2     C3      120.000    3.000
 R6G      C1     C2     C3      120.000    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
 R6G      CONST_1  O4     C23    N2     C24        0.000    0.000   0
 R6G      var_1    C23    N2     C24    C25     -179.992   20.000   3
 R6G      var_2    N2     C24    C25    C26     -179.983   20.000   3
 R6G      var_3    C24    C25    C26    C27      179.977   20.000   3
 R6G      var_4    C25    C26    C27    C28      179.972   20.000   3
 R6G      var_5    C26    C27    C28    C       -179.977   20.000   3
 R6G      var_6    C27    C28    C      O       -179.977   20.000   3
 R6G      var_7    C28    C      O      HO1     -179.990   20.000   1
 R6G      var_8    O4     C23    C17    C18        0.060   20.000   1
 R6G      CONST_2  C23    C17    C16    C15      180.000    0.000   0
 R6G      CONST_3  C17    C16    C15    C14        0.000    0.000   0
 R6G      CONST_4  C23    C17    C18    C19      180.000    0.000   0
 R6G      CONST_5  C17    C18    C19    C14        0.000    0.000   0
 R6G      var_9    C18    C19    C22    O2         0.206   20.000   1
 R6G      CONST_6  C18    C19    C14    C7       180.000    0.000   0
 R6G      CONST_7  C19    C14    C15    C16        0.000    0.000   0
 R6G      CONST_8  C19    C14    C7     C8       180.000    0.000   0
 R6G      CONST_9  C14    C7     C3     C4         0.000    0.000   0
 R6G      CONST_10 C7     C3     C4     C5       180.000    0.000   0
 R6G      CONST_11 C3     C4     C5     C6         0.000    0.000   0
 R6G      var_10   C4     C5     C21    H211      89.924   20.000   1
 R6G      CONST_12 C4     C5     C6     N        180.000    0.000   0
 R6G      CONST_13 C5     C6     C1     C2         0.000    0.000   0
 R6G      CONST_14 C6     C1     C2     O1       180.000    0.000   0
 R6G      var_11   C5     C6     N      C31     -179.990   20.000   1
 R6G      var_12   C6     N      C31    C32      179.998   20.000   3
 R6G      var_13   N      C31    C32    H321     -60.034   20.000   3
 R6G      CONST_15 C14    C7     C8     C13        0.000    0.000   0
 R6G      CONST_16 C7     C8     C9     C10      150.000    0.000   0
 R6G      CONST_17 C7     C8     C13    C12     -150.000    0.000   0
 R6G      CONST_18 C8     C13    C12    C11        0.000    0.000   0
 R6G      var_14   C13    C12    C20    H201     -90.024   20.000   1
 R6G      CONST_19 C13    C12    C11    C10      -30.000    0.000   0
 R6G      var_15   C12    C11    N1     C29      151.829   20.000   3
 R6G      var_16   C11    N1     C29    C30      179.976   20.000   3
 R6G      var_17   N1     C29    C30    H301     -59.948   20.000   3
 R6G      CONST_20 C12    C11    C10    C9        30.000    0.000   0
 R6G      CONST_21 C11    C10    C9     O1       180.000    0.000   0
 R6G      CONST_22 C10    C9     O1     C2      -150.000    0.000   0
 R6G      CONST_23 C9     O1     C2     C1       150.000    0.000   0
 R6G      CONST_24 O1     C2     C3     C7         0.000    0.000   0
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
 R6G      chir_01  C11    N1     C10    C12       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
 R6G      plan-1    N         0.020
 R6G      plan-1    C6        0.020
 R6G      plan-1    C31       0.020
 R6G      plan-1    H         0.020
 R6G      plan-2    N1        0.020
 R6G      plan-2    C11       0.020
 R6G      plan-2    C29       0.020
 R6G      plan-2    H1        0.020
 R6G      plan-3    C1        0.020
 R6G      plan-3    C2        0.020
 R6G      plan-3    C6        0.020
 R6G      plan-3    HA        0.020
 R6G      plan-3    C4        0.020
 R6G      plan-3    C5        0.020
 R6G      plan-3    C3        0.020
 R6G      plan-3    O1        0.020
 R6G      plan-3    C7        0.020
 R6G      plan-3    H4        0.020
 R6G      plan-3    C21       0.020
 R6G      plan-3    N         0.020
 R6G      plan-3    C8        0.020
 R6G      plan-3    C14       0.020
 R6G      plan-3    C9        0.020
 R6G      plan-3    C13       0.020
 R6G      plan-3    C10       0.020
 R6G      plan-3    C11       0.020
 R6G      plan-3    C12       0.020
 R6G      plan-3    H10       0.020
 R6G      plan-3    C20       0.020
 R6G      plan-3    H13       0.020
 R6G      plan-3    H         0.020
 R6G      plan-4    C14       0.020
 R6G      plan-4    C7        0.020
 R6G      plan-4    C15       0.020
 R6G      plan-4    C19       0.020
 R6G      plan-4    C16       0.020
 R6G      plan-4    C17       0.020
 R6G      plan-4    C18       0.020
 R6G      plan-4    H15       0.020
 R6G      plan-4    H16       0.020
 R6G      plan-4    C23       0.020
 R6G      plan-4    H18       0.020
 R6G      plan-4    C22       0.020
 R6G      plan-5    C22       0.020
 R6G      plan-5    C19       0.020
 R6G      plan-5    O2        0.020
 R6G      plan-5    O3        0.020
 R6G      plan-6    C23       0.020
 R6G      plan-6    C17       0.020
 R6G      plan-6    O4        0.020
 R6G      plan-6    N2        0.020
 R6G      plan-6    HB        0.020
 R6G      plan-7    N2        0.020
 R6G      plan-7    C23       0.020
 R6G      plan-7    C24       0.020
 R6G      plan-7    HB        0.020
# ------------------------------------------------------