#
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
GNT      GNT '(-)-GALANTHAMINE                    ' non-polymer        42  21 .
#
data_comp_GNT
#
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
 GNT           O18    O    OH1       0.000      0.065   -0.134    0.060
 GNT           H18    H    H         0.000      0.531   -0.979    0.104
 GNT           C3     C    CH1       0.000      1.010    0.922    0.048
 GNT           H3     H    H         0.000      1.694    0.894    0.908
 GNT           C2     C    C1        0.000      1.727    1.015   -1.266
 GNT           H2     H    H         0.000      2.621    0.425   -1.381
 GNT           C1     C    C1        0.000      1.352    1.768   -2.310
 GNT           H1     H    H         0.000      2.023    1.803   -3.152
 GNT           C4     C    CH2       0.000      0.137    2.132    0.038
 GNT           H4_1   H    H         0.000      0.781    3.013    0.013
 GNT           H4_2   H    H         0.000     -0.445    2.135    0.962
 GNT           C41    C    CH1       0.000     -0.817    2.155   -1.172
 GNT           H41    H    H         0.000     -1.439    3.045   -0.998
 GNT           C42    C    CT        0.000      0.090    2.564   -2.415
 GNT           C14    C    CR6       0.000     -0.785    1.945   -3.493
 GNT           C13    C    CR6       0.000     -1.936    1.079   -2.959
 GNT           O5     O    O2        0.000     -1.814    1.088   -1.548
 GNT           C15    C    CR6       0.000     -0.510    2.169   -4.929
 GNT           C9     C    CH2       0.000      0.623    3.021   -5.420
 GNT           H9_1   H    H         0.000      0.720    2.875   -6.498
 GNT           H9_2   H    H         0.000      1.539    2.690   -4.925
 GNT           N10    N    NT        0.000      0.400    4.426   -5.138
 GNT           C19    C    CH3       0.000      0.979    5.275   -6.184
 GNT           H193   H    H         0.000      0.613    4.969   -7.129
 GNT           H192   H    H         0.000      0.709    6.283   -6.009
 GNT           H191   H    H         0.000      2.034    5.183   -6.167
 GNT           C11    C    CH2       0.000      0.967    4.704   -3.813
 GNT           H111   H    H         0.000      0.986    5.788   -3.684
 GNT           H112   H    H         0.000      1.989    4.319   -3.804
 GNT           C12    C    CH2       0.000      0.171    4.068   -2.675
 GNT           H122   H    H         0.000     -0.831    4.461   -2.861
 GNT           H121   H    H         0.000      0.600    4.567   -1.803
 GNT           C8     C    CR16      0.000     -1.349    1.576   -5.834
 GNT           H8     H    H         0.000     -1.188    1.721   -6.896
 GNT           C7     C    CR16      0.000     -2.414    0.785   -5.392
 GNT           H7     H    H         0.000     -3.035    0.344   -6.161
 GNT           C6     C    CR6       0.000     -2.772    0.495   -4.053
 GNT           O17    O    O2        0.000     -3.840   -0.287   -3.838
 GNT           C16    C    CH3       0.000     -4.617   -0.848   -4.890
 GNT           H163   H    H         0.000     -5.023   -0.069   -5.483
 GNT           H162   H    H         0.000     -4.003   -1.466   -5.491
 GNT           H161   H    H         0.000     -5.404   -1.425   -4.478
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
 GNT      O18    n/a    C3     START
 GNT      H18    O18    .      .
 GNT      C3     O18    C4     .
 GNT      H3     C3     .      .
 GNT      C2     C3     C1     .
 GNT      H2     C2     .      .
 GNT      C1     C2     H1     .
 GNT      H1     C1     .      .
 GNT      C4     C3     C41    .
 GNT      H4_1   C4     .      .
 GNT      H4_2   C4     .      .
 GNT      C41    C4     C42    .
 GNT      H41    C41    .      .
 GNT      C42    C41    C14    .
 GNT      C14    C42    C15    .
 GNT      C13    C14    O5     .
 GNT      O5     C13    .      .
 GNT      C15    C14    C8     .
 GNT      C9     C15    N10    .
 GNT      H9_1   C9     .      .
 GNT      H9_2   C9     .      .
 GNT      N10    C9     C11    .
 GNT      C19    N10    H191   .
 GNT      H193   C19    .      .
 GNT      H192   C19    .      .
 GNT      H191   C19    .      .
 GNT      C11    N10    C12    .
 GNT      H111   C11    .      .
 GNT      H112   C11    .      .
 GNT      C12    C11    H121   .
 GNT      H122   C12    .      .
 GNT      H121   C12    .      .
 GNT      C8     C15    C7     .
 GNT      H8     C8     .      .
 GNT      C7     C8     C6     .
 GNT      H7     C7     .      .
 GNT      C6     C7     O17    .
 GNT      O17    C6     C16    .
 GNT      C16    O17    H161   .
 GNT      H163   C16    .      .
 GNT      H162   C16    .      .
 GNT      H161   C16    .      END
 GNT      C1     C42    .    ADD
 GNT      C41    O5     .    ADD
 GNT      C42    C12    .    ADD
 GNT      C6     C13    .    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
 GNT      C1     C2        double      1.330    0.020
 GNT      C1     C42       single      1.510    0.020
 GNT      H1     C1        single      1.077    0.020
 GNT      C2     C3        single      1.510    0.020
 GNT      H2     C2        single      1.077    0.020
 GNT      C4     C3        single      1.524    0.020
 GNT      C3     O18       single      1.432    0.020
 GNT      H3     C3        single      1.099    0.020
 GNT      C41    C4        single      1.524    0.020
 GNT      H4_1   C4        single      1.092    0.020
 GNT      H4_2   C4        single      1.092    0.020
 GNT      C42    C41       single      1.524    0.020
 GNT      C41    O5        single      1.426    0.020
 GNT      H41    C41       single      1.099    0.020
 GNT      C42    C12       single      1.524    0.020
 GNT      C14    C42       single      1.500    0.020
 GNT      O5     C13       single      1.370    0.020
 GNT      C6     C7        double      1.390    0.020
 GNT      C6     C13       single      1.487    0.020
 GNT      O17    C6        single      1.370    0.020
 GNT      C7     C8        single      1.390    0.020
 GNT      H7     C7        single      1.083    0.020
 GNT      C8     C15       double      1.390    0.020
 GNT      H8     C8        single      1.083    0.020
 GNT      N10    C9        single      1.469    0.020
 GNT      C9     C15       single      1.511    0.020
 GNT      H9_1   C9        single      1.092    0.020
 GNT      H9_2   C9        single      1.092    0.020
 GNT      C11    N10       single      1.469    0.020
 GNT      C19    N10       single      1.469    0.020
 GNT      C12    C11       single      1.524    0.020
 GNT      H111   C11       single      1.092    0.020
 GNT      H112   C11       single      1.092    0.020
 GNT      H121   C12       single      1.092    0.020
 GNT      H122   C12       single      1.092    0.020
 GNT      C13    C14       double      1.487    0.020
 GNT      C15    C14       single      1.487    0.020
 GNT      C16    O17       single      1.426    0.020
 GNT      H161   C16       single      1.059    0.020
 GNT      H162   C16       single      1.059    0.020
 GNT      H163   C16       single      1.059    0.020
 GNT      H18    O18       single      0.967    0.020
 GNT      H191   C19       single      1.059    0.020
 GNT      H192   C19       single      1.059    0.020
 GNT      H193   C19       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
 GNT      H18    O18    C3      109.470    3.000
 GNT      O18    C3     H3      109.470    3.000
 GNT      O18    C3     C2      109.470    3.000
 GNT      O18    C3     C4      109.470    3.000
 GNT      H3     C3     C2      108.810    3.000
 GNT      H3     C3     C4      108.340    3.000
 GNT      C2     C3     C4      109.470    3.000
 GNT      C3     C2     H2      120.000    3.000
 GNT      C3     C2     C1      120.000    3.000
 GNT      H2     C2     C1      120.000    3.000
 GNT      C2     C1     H1      120.000    3.000
 GNT      C2     C1     C42     120.000    3.000
 GNT      H1     C1     C42     120.000    3.000
 GNT      C3     C4     H4_1    109.470    3.000
 GNT      C3     C4     H4_2    109.470    3.000
 GNT      C3     C4     C41     111.000    3.000
 GNT      H4_1   C4     H4_2    107.900    3.000
 GNT      H4_1   C4     C41     109.470    3.000
 GNT      H4_2   C4     C41     109.470    3.000
 GNT      C4     C41    H41     108.340    3.000
 GNT      C4     C41    C42     111.000    3.000
 GNT      C4     C41    O5      109.470    3.000
 GNT      H41    C41    C42     108.340    3.000
 GNT      H41    C41    O5      109.470    3.000
 GNT      C42    C41    O5      109.470    3.000
 GNT      C41    C42    C14     109.500    3.000
 GNT      C41    C42    C1      109.470    3.000
 GNT      C41    C42    C12     111.000    3.000
 GNT      C1     C42    C12     109.470    3.000
 GNT      C14    C42    C1      109.500    3.000
 GNT      C14    C42    C12     109.500    3.000
 GNT      C42    C14    C13     120.000    3.000
 GNT      C42    C14    C15     120.000    3.000
 GNT      C13    C14    C15     120.000    3.000
 GNT      C14    C13    O5      120.000    3.000
 GNT      C14    C13    C6      120.000    3.000
 GNT      O5     C13    C6      120.000    3.000
 GNT      C13    O5     C41     120.000    3.000
 GNT      C14    C15    C9      120.000    3.000
 GNT      C14    C15    C8      120.000    3.000
 GNT      C9     C15    C8      120.000    3.000
 GNT      C15    C9     H9_1    109.470    3.000
 GNT      C15    C9     H9_2    109.470    3.000
 GNT      C15    C9     N10     109.500    3.000
 GNT      H9_1   C9     H9_2    107.900    3.000
 GNT      H9_1   C9     N10     109.470    3.000
 GNT      H9_2   C9     N10     109.470    3.000
 GNT      C9     N10    C19     109.470    3.000
 GNT      C9     N10    C11     109.470    3.000
 GNT      C19    N10    C11     109.470    3.000
 GNT      N10    C19    H193    109.470    3.000
 GNT      N10    C19    H192    109.470    3.000
 GNT      N10    C19    H191    109.470    3.000
 GNT      H193   C19    H192    109.470    3.000
 GNT      H193   C19    H191    109.470    3.000
 GNT      H192   C19    H191    109.470    3.000
 GNT      N10    C11    H111    109.470    3.000
 GNT      N10    C11    H112    109.470    3.000
 GNT      N10    C11    C12     109.470    3.000
 GNT      H111   C11    H112    107.900    3.000
 GNT      H111   C11    C12     109.470    3.000
 GNT      H112   C11    C12     109.470    3.000
 GNT      C11    C12    H122    109.470    3.000
 GNT      C11    C12    H121    109.470    3.000
 GNT      C11    C12    C42     111.000    3.000
 GNT      H122   C12    H121    107.900    3.000
 GNT      H122   C12    C42     109.470    3.000
 GNT      H121   C12    C42     109.470    3.000
 GNT      C15    C8     H8      120.000    3.000
 GNT      C15    C8     C7      120.000    3.000
 GNT      H8     C8     C7      120.000    3.000
 GNT      C8     C7     H7      120.000    3.000
 GNT      C8     C7     C6      120.000    3.000
 GNT      H7     C7     C6      120.000    3.000
 GNT      C7     C6     O17     120.000    3.000
 GNT      C7     C6     C13     120.000    3.000
 GNT      O17    C6     C13     120.000    3.000
 GNT      C6     O17    C16     120.000    3.000
 GNT      O17    C16    H163    109.470    3.000
 GNT      O17    C16    H162    109.470    3.000
 GNT      O17    C16    H161    109.470    3.000
 GNT      H163   C16    H162    109.470    3.000
 GNT      H163   C16    H161    109.470    3.000
 GNT      H162   C16    H161    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
 GNT      var_1    H18    O18    C3     C4      -177.640   20.000   1
 GNT      CONST_1  O18    C3     C2     C1        90.000    0.000   0
 GNT      CONST_2  C3     C2     C1     C42        0.000    0.000   0
 GNT      CONST_3  C2     C1     C42    C41        0.000    0.000   0
 GNT      var_2    O18    C3     C4     C41      -90.000   20.000   3
 GNT      var_3    C3     C4     C41    C42      -60.000   20.000   3
 GNT      var_4    C4     C41    O5     C13     -150.000   20.000   1
 GNT      var_5    C4     C41    C42    C14      150.000   20.000   1
 GNT      var_6    C41    C42    C12    C11     -175.416   20.000   1
 GNT      var_7    C41    C42    C14    C15      180.000   20.000   1
 GNT      CONST_4  C42    C14    C13    O5         0.000    0.000   0
 GNT      CONST_5  C14    C13    O5     C41        0.000    0.000   0
 GNT      CONST_6  C42    C14    C15    C8       180.000    0.000   0
 GNT      var_8    C14    C15    C9     N10      -37.641   20.000   2
 GNT      var_9    C15    C9     N10    C11       70.531   20.000   1
 GNT      var_10   C9     N10    C19    H191     -66.217   20.000   1
 GNT      var_11   C9     N10    C11    C12      -88.247   20.000   1
 GNT      var_12   N10    C11    C12    C42       82.331   20.000   3
 GNT      CONST_7  C14    C15    C8     C7         0.000    0.000   0
 GNT      CONST_8  C15    C8     C7     C6         0.000    0.000   0
 GNT      CONST_9  C8     C7     C6     O17      180.000    0.000   0
 GNT      CONST_10 C7     C6     C13    C14        0.000    0.000   0
 GNT      var_13   C7     C6     O17    C16        0.000   20.000   1
 GNT      var_14   C6     O17    C16    H161     180.000   20.000   1
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
 GNT      chir_01  C3     C2     C4     O18       negativ
 GNT      chir_02  C41    C4     C42    O5        negativ
 GNT      chir_03  C42    C1     C41    C12       negativ
 GNT      chir_04  N10    C9     C11    C19       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
 GNT      plan-1    C1        0.020
 GNT      plan-1    C2        0.020
 GNT      plan-1    C42       0.020
 GNT      plan-1    H1        0.020
 GNT      plan-1    C3        0.020
 GNT      plan-1    H2        0.020
 GNT      plan-2    C6        0.020
 GNT      plan-2    C7        0.020
 GNT      plan-2    C13       0.020
 GNT      plan-2    O17       0.020
 GNT      plan-2    C8        0.020
 GNT      plan-2    C14       0.020
 GNT      plan-2    C15       0.020
 GNT      plan-2    H7        0.020
 GNT      plan-2    H8        0.020
 GNT      plan-2    O5        0.020
 GNT      plan-2    C42       0.020
 GNT      plan-2    C9        0.020
