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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
GAN GAN '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer 93 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAN
#
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
GAN O36 O O -0.500 0.000 0.000 0.000
GAN C40 C C 0.000 0.005 -1.241 -0.156
GAN O41 O O2 -0.500 1.064 -1.887 0.010
GAN C42 C CH3 0.000 2.362 -1.244 0.394
GAN H423 H H 0.000 2.656 -0.532 -0.342
GAN H422 H H 0.000 2.266 -0.744 1.329
GAN H421 H H 0.000 3.129 -1.978 0.480
GAN C35 C CH1 0.000 -1.263 -1.958 -0.541
GAN H35 H H 0.000 -1.519 -2.693 0.234
GAN C37 C CH1 0.000 -1.056 -2.676 -1.876
GAN H37 H H 0.000 -1.981 -3.198 -2.158
GAN C39 C CH3 0.000 0.082 -3.690 -1.738
GAN H393 H H 0.000 -0.164 -4.399 -0.990
GAN H392 H H 0.000 0.225 -4.189 -2.662
GAN H391 H H 0.000 0.974 -3.187 -1.467
GAN C38 C CH3 0.000 -0.700 -1.653 -2.956
GAN H383 H H 0.000 -1.486 -0.950 -3.052
GAN H382 H H 0.000 0.192 -1.149 -2.686
GAN H381 H H 0.000 -0.557 -2.150 -3.881
GAN N34 N NH1 0.000 -2.352 -0.987 -0.673
GAN HN4 H H 0.000 -2.152 -0.040 -0.960
GAN C32 C C 0.000 -3.621 -1.358 -0.412
GAN O33 O O 0.000 -3.872 -2.515 -0.152
GAN C28 C CH1 0.000 -4.727 -0.336 -0.444
GAN H28 H H 0.000 -4.501 0.425 -1.204
GAN C29 C CH1 0.000 -4.843 0.333 0.928
GAN H29 H H 0.000 -5.706 1.014 0.932
GAN C31 C CH3 0.000 -3.567 1.126 1.218
GAN H313 H H 0.000 -3.466 1.907 0.509
GAN H312 H H 0.000 -3.620 1.539 2.192
GAN H311 H H 0.000 -2.727 0.483 1.154
GAN C30 C CH3 0.000 -5.032 -0.738 2.004
GAN H303 H H 0.000 -5.915 -1.288 1.805
GAN H302 H H 0.000 -4.200 -1.394 2.001
GAN H301 H H 0.000 -5.112 -0.275 2.954
GAN N27 N NH1 0.000 -5.993 -0.995 -0.772
GAN HN7 H H 0.000 -6.147 -1.956 -0.504
GAN C25 C C 0.000 -6.954 -0.319 -1.433
GAN O26 O O 0.000 -6.770 0.836 -1.755
GAN C23 C CH1 0.000 -8.254 -0.997 -1.771
GAN H23 H H 0.000 -8.569 -1.628 -0.928
GAN C24 C CH3 0.000 -8.068 -1.866 -3.017
GAN H243 H H 0.000 -7.224 -2.493 -2.889
GAN H242 H H 0.000 -8.930 -2.463 -3.165
GAN H241 H H 0.000 -7.920 -1.245 -3.863
GAN N22 N NT 0.000 -9.282 0.019 -2.033
GAN C21 C CH2 0.000 -9.468 0.751 -0.795
GAN H211 H H 0.000 -8.493 1.098 -0.447
GAN H212 H H 0.000 -9.899 0.076 -0.053
GAN C20 C CH2 0.000 -10.397 1.952 -0.995
GAN H201 H H 0.000 -10.272 2.359 -2.001
GAN H202 H H 0.000 -10.171 2.727 -0.259
GAN C9 C C 0.000 -11.827 1.481 -0.813
GAN C7 C CH1 0.000 -12.617 1.913 0.397
GAN H7 H H 0.000 -13.624 1.474 0.352
GAN C8 C CH3 0.000 -12.727 3.439 0.416
GAN H83 H H 0.000 -13.218 3.770 -0.463
GAN H82 H H 0.000 -13.281 3.744 1.265
GAN H81 H H 0.000 -11.757 3.864 0.458
GAN N6 N NH1 0.000 -11.938 1.457 1.612
GAN HN6 H H 0.000 -10.933 1.360 1.623
GAN C4 C C 0.000 -12.655 1.168 2.715
GAN O5 O O 0.000 -13.862 1.284 2.703
GAN C2 C CH1 0.000 -11.957 0.698 3.965
GAN H2 H H 0.000 -10.950 1.137 4.009
GAN C3 C CH3 0.000 -11.847 -0.828 3.946
GAN H33 H H 0.000 -12.817 -1.253 3.904
GAN H32 H H 0.000 -11.292 -1.133 3.097
GAN H31 H H 0.000 -11.356 -1.159 4.825
GAN N1 N NH2 0.000 -12.726 1.119 5.144
GAN HN12 H H 0.000 -13.534 1.722 5.038
GAN HN11 H H 0.000 -12.455 0.810 6.070
GAN C19 C CH2 0.000 -10.477 -0.693 -2.448
GAN H191 H H 0.000 -10.844 -1.277 -1.602
GAN H192 H H 0.000 -10.213 -1.366 -3.266
GAN C11 C CH1 0.000 -11.568 0.275 -2.913
GAN H11 H H 0.000 -12.228 -0.229 -3.633
GAN C10 C C1 0.000 -12.369 0.706 -1.699
GAN H10 H H 0.000 -13.384 0.369 -1.573
GAN C12 C CH2 0.000 -10.927 1.499 -3.569
GAN H121 H H 0.000 -9.909 1.621 -3.194
GAN H122 H H 0.000 -11.512 2.389 -3.328
GAN C13 C CR6 0.000 -10.894 1.307 -5.063
GAN C18 C CR16 0.000 -9.799 0.709 -5.660
GAN H18 H H 0.000 -8.964 0.380 -5.054
GAN C17 C CR16 0.000 -9.772 0.531 -7.031
GAN H17 H H 0.000 -8.917 0.058 -7.498
GAN C16 C CR16 0.000 -10.834 0.957 -7.805
GAN H16 H H 0.000 -10.811 0.817 -8.879
GAN C15 C CR16 0.000 -11.926 1.560 -7.210
GAN H15 H H 0.000 -12.757 1.896 -7.818
GAN C14 C CR16 0.000 -11.956 1.736 -5.839
GAN H14 H H 0.000 -12.812 2.208 -5.372
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
GAN O36 n/a C40 START
GAN C40 O36 C35 .
GAN O41 C40 C42 .
GAN C42 O41 H421 .
GAN H423 C42 . .
GAN H422 C42 . .
GAN H421 C42 . .
GAN C35 C40 N34 .
GAN H35 C35 . .
GAN C37 C35 C38 .
GAN H37 C37 . .
GAN C39 C37 H391 .
GAN H393 C39 . .
GAN H392 C39 . .
GAN H391 C39 . .
GAN C38 C37 H381 .
GAN H383 C38 . .
GAN H382 C38 . .
GAN H381 C38 . .
GAN N34 C35 C32 .
GAN HN4 N34 . .
GAN C32 N34 C28 .
GAN O33 C32 . .
GAN C28 C32 N27 .
GAN H28 C28 . .
GAN C29 C28 C30 .
GAN H29 C29 . .
GAN C31 C29 H311 .
GAN H313 C31 . .
GAN H312 C31 . .
GAN H311 C31 . .
GAN C30 C29 H301 .
GAN H303 C30 . .
GAN H302 C30 . .
GAN H301 C30 . .
GAN N27 C28 C25 .
GAN HN7 N27 . .
GAN C25 N27 C23 .
GAN O26 C25 . .
GAN C23 C25 N22 .
GAN H23 C23 . .
GAN C24 C23 H241 .
GAN H243 C24 . .
GAN H242 C24 . .
GAN H241 C24 . .
GAN N22 C23 C19 .
GAN C21 N22 C20 .
GAN H211 C21 . .
GAN H212 C21 . .
GAN C20 C21 C9 .
GAN H201 C20 . .
GAN H202 C20 . .
GAN C9 C20 C7 .
GAN C7 C9 N6 .
GAN H7 C7 . .
GAN C8 C7 H81 .
GAN H83 C8 . .
GAN H82 C8 . .
GAN H81 C8 . .
GAN N6 C7 C4 .
GAN HN6 N6 . .
GAN C4 N6 C2 .
GAN O5 C4 . .
GAN C2 C4 N1 .
GAN H2 C2 . .
GAN C3 C2 H31 .
GAN H33 C3 . .
GAN H32 C3 . .
GAN H31 C3 . .
GAN N1 C2 HN11 .
GAN HN12 N1 . .
GAN HN11 N1 . .
GAN C19 N22 C11 .
GAN H191 C19 . .
GAN H192 C19 . .
GAN C11 C19 C12 .
GAN H11 C11 . .
GAN C10 C11 H10 .
GAN H10 C10 . .
GAN C12 C11 C13 .
GAN H121 C12 . .
GAN H122 C12 . .
GAN C13 C12 C18 .
GAN C18 C13 C17 .
GAN H18 C18 . .
GAN C17 C18 C16 .
GAN H17 C17 . .
GAN C16 C17 C15 .
GAN H16 C16 . .
GAN C15 C16 C14 .
GAN H15 C15 . .
GAN C14 C15 H14 .
GAN H14 C14 . END
GAN C9 C10 . ADD
GAN C13 C14 . 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
GAN N1 C2 single 1.450 0.020
GAN HN11 N1 single 1.010 0.020
GAN HN12 N1 single 1.010 0.020
GAN C3 C2 single 1.524 0.020
GAN C2 C4 single 1.500 0.020
GAN H2 C2 single 1.099 0.020
GAN H31 C3 single 1.059 0.020
GAN H32 C3 single 1.059 0.020
GAN H33 C3 single 1.059 0.020
GAN O5 C4 double 1.220 0.020
GAN C4 N6 single 1.330 0.020
GAN N6 C7 single 1.450 0.020
GAN HN6 N6 single 1.010 0.020
GAN C8 C7 single 1.524 0.020
GAN C7 C9 single 1.500 0.020
GAN H7 C7 single 1.099 0.020
GAN H81 C8 single 1.059 0.020
GAN H82 C8 single 1.059 0.020
GAN H83 C8 single 1.059 0.020
GAN C9 C10 double 1.340 0.020
GAN C9 C20 single 1.510 0.020
GAN C10 C11 single 1.510 0.020
GAN H10 C10 single 1.077 0.020
GAN C12 C11 single 1.524 0.020
GAN C11 C19 single 1.524 0.020
GAN H11 C11 single 1.099 0.020
GAN C13 C12 single 1.511 0.020
GAN H121 C12 single 1.092 0.020
GAN H122 C12 single 1.092 0.020
GAN C13 C14 double 1.390 0.020
GAN C18 C13 single 1.390 0.020
GAN C14 C15 single 1.390 0.020
GAN H14 C14 single 1.083 0.020
GAN C15 C16 double 1.390 0.020
GAN H15 C15 single 1.083 0.020
GAN C16 C17 single 1.390 0.020
GAN H16 C16 single 1.083 0.020
GAN C17 C18 double 1.390 0.020
GAN H17 C17 single 1.083 0.020
GAN H18 C18 single 1.083 0.020
GAN C19 N22 single 1.469 0.020
GAN H191 C19 single 1.092 0.020
GAN H192 C19 single 1.092 0.020
GAN C20 C21 single 1.524 0.020
GAN H201 C20 single 1.092 0.020
GAN H202 C20 single 1.092 0.020
GAN C21 N22 single 1.469 0.020
GAN H211 C21 single 1.092 0.020
GAN H212 C21 single 1.092 0.020
GAN N22 C23 single 1.469 0.020
GAN C24 C23 single 1.524 0.020
GAN C23 C25 single 1.500 0.020
GAN H23 C23 single 1.099 0.020
GAN H241 C24 single 1.059 0.020
GAN H242 C24 single 1.059 0.020
GAN H243 C24 single 1.059 0.020
GAN O26 C25 double 1.220 0.020
GAN C25 N27 single 1.330 0.020
GAN N27 C28 single 1.450 0.020
GAN HN7 N27 single 1.010 0.020
GAN C29 C28 single 1.524 0.020
GAN C28 C32 single 1.500 0.020
GAN H28 C28 single 1.099 0.020
GAN C30 C29 single 1.524 0.020
GAN C31 C29 single 1.524 0.020
GAN H29 C29 single 1.099 0.020
GAN H301 C30 single 1.059 0.020
GAN H302 C30 single 1.059 0.020
GAN H303 C30 single 1.059 0.020
GAN H311 C31 single 1.059 0.020
GAN H312 C31 single 1.059 0.020
GAN H313 C31 single 1.059 0.020
GAN O33 C32 double 1.220 0.020
GAN C32 N34 single 1.330 0.020
GAN N34 C35 single 1.450 0.020
GAN HN4 N34 single 1.010 0.020
GAN C37 C35 single 1.524 0.020
GAN C35 C40 single 1.500 0.020
GAN H35 C35 single 1.099 0.020
GAN C38 C37 single 1.524 0.020
GAN C39 C37 single 1.524 0.020
GAN H37 C37 single 1.099 0.020
GAN H381 C38 single 1.059 0.020
GAN H382 C38 single 1.059 0.020
GAN H383 C38 single 1.059 0.020
GAN H391 C39 single 1.059 0.020
GAN H392 C39 single 1.059 0.020
GAN H393 C39 single 1.059 0.020
GAN C40 O36 deloc 1.220 0.020
GAN O41 C40 deloc 1.454 0.020
GAN C42 O41 single 1.426 0.020
GAN H421 C42 single 1.059 0.020
GAN H422 C42 single 1.059 0.020
GAN H423 C42 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
GAN O36 C40 O41 119.000 3.000
GAN O36 C40 C35 120.500 3.000
GAN O41 C40 C35 120.000 3.000
GAN C40 O41 C42 120.000 3.000
GAN O41 C42 H423 109.470 3.000
GAN O41 C42 H422 109.470 3.000
GAN O41 C42 H421 109.470 3.000
GAN H423 C42 H422 109.470 3.000
GAN H423 C42 H421 109.470 3.000
GAN H422 C42 H421 109.470 3.000
GAN C40 C35 H35 108.810 3.000
GAN C40 C35 C37 109.470 3.000
GAN C40 C35 N34 111.600 3.000
GAN H35 C35 C37 108.340 3.000
GAN H35 C35 N34 108.550 3.000
GAN C37 C35 N34 110.000 3.000
GAN C35 C37 H37 108.340 3.000
GAN C35 C37 C39 111.000 3.000
GAN C35 C37 C38 111.000 3.000
GAN H37 C37 C39 108.340 3.000
GAN H37 C37 C38 108.340 3.000
GAN C39 C37 C38 111.000 3.000
GAN C37 C39 H393 109.470 3.000
GAN C37 C39 H392 109.470 3.000
GAN C37 C39 H391 109.470 3.000
GAN H393 C39 H392 109.470 3.000
GAN H393 C39 H391 109.470 3.000
GAN H392 C39 H391 109.470 3.000
GAN C37 C38 H383 109.470 3.000
GAN C37 C38 H382 109.470 3.000
GAN C37 C38 H381 109.470 3.000
GAN H383 C38 H382 109.470 3.000
GAN H383 C38 H381 109.470 3.000
GAN H382 C38 H381 109.470 3.000
GAN C35 N34 HN4 118.500 3.000
GAN C35 N34 C32 121.500 3.000
GAN HN4 N34 C32 120.000 3.000
GAN N34 C32 O33 123.000 3.000
GAN N34 C32 C28 116.500 3.000
GAN O33 C32 C28 120.500 3.000
GAN C32 C28 H28 108.810 3.000
GAN C32 C28 C29 109.470 3.000
GAN C32 C28 N27 111.600 3.000
GAN H28 C28 C29 108.340 3.000
GAN H28 C28 N27 108.550 3.000
GAN C29 C28 N27 110.000 3.000
GAN C28 C29 H29 108.340 3.000
GAN C28 C29 C31 111.000 3.000
GAN C28 C29 C30 111.000 3.000
GAN H29 C29 C31 108.340 3.000
GAN H29 C29 C30 108.340 3.000
GAN C31 C29 C30 111.000 3.000
GAN C29 C31 H313 109.470 3.000
GAN C29 C31 H312 109.470 3.000
GAN C29 C31 H311 109.470 3.000
GAN H313 C31 H312 109.470 3.000
GAN H313 C31 H311 109.470 3.000
GAN H312 C31 H311 109.470 3.000
GAN C29 C30 H303 109.470 3.000
GAN C29 C30 H302 109.470 3.000
GAN C29 C30 H301 109.470 3.000
GAN H303 C30 H302 109.470 3.000
GAN H303 C30 H301 109.470 3.000
GAN H302 C30 H301 109.470 3.000
GAN C28 N27 HN7 118.500 3.000
GAN C28 N27 C25 121.500 3.000
GAN HN7 N27 C25 120.000 3.000
GAN N27 C25 O26 123.000 3.000
GAN N27 C25 C23 116.500 3.000
GAN O26 C25 C23 120.500 3.000
GAN C25 C23 H23 108.810 3.000
GAN C25 C23 C24 109.470 3.000
GAN C25 C23 N22 109.500 3.000
GAN H23 C23 C24 108.340 3.000
GAN H23 C23 N22 109.500 3.000
GAN C24 C23 N22 109.500 3.000
GAN C23 C24 H243 109.470 3.000
GAN C23 C24 H242 109.470 3.000
GAN C23 C24 H241 109.470 3.000
GAN H243 C24 H242 109.470 3.000
GAN H243 C24 H241 109.470 3.000
GAN H242 C24 H241 109.470 3.000
GAN C23 N22 C21 109.470 3.000
GAN C23 N22 C19 109.470 3.000
GAN C21 N22 C19 109.470 3.000
GAN N22 C21 H211 109.470 3.000
GAN N22 C21 H212 109.470 3.000
GAN N22 C21 C20 109.470 3.000
GAN H211 C21 H212 107.900 3.000
GAN H211 C21 C20 109.470 3.000
GAN H212 C21 C20 109.470 3.000
GAN C21 C20 H201 109.470 3.000
GAN C21 C20 H202 109.470 3.000
GAN C21 C20 C9 109.470 3.000
GAN H201 C20 H202 107.900 3.000
GAN H201 C20 C9 109.470 3.000
GAN H202 C20 C9 109.470 3.000
GAN C20 C9 C7 120.000 3.000
GAN C20 C9 C10 120.000 3.000
GAN C7 C9 C10 120.000 3.000
GAN C9 C7 H7 108.810 3.000
GAN C9 C7 C8 109.470 3.000
GAN C9 C7 N6 111.600 3.000
GAN H7 C7 C8 108.340 3.000
GAN H7 C7 N6 108.550 3.000
GAN C8 C7 N6 110.000 3.000
GAN C7 C8 H83 109.470 3.000
GAN C7 C8 H82 109.470 3.000
GAN C7 C8 H81 109.470 3.000
GAN H83 C8 H82 109.470 3.000
GAN H83 C8 H81 109.470 3.000
GAN H82 C8 H81 109.470 3.000
GAN C7 N6 HN6 118.500 3.000
GAN C7 N6 C4 121.500 3.000
GAN HN6 N6 C4 120.000 3.000
GAN N6 C4 O5 123.000 3.000
GAN N6 C4 C2 116.500 3.000
GAN O5 C4 C2 120.500 3.000
GAN C4 C2 H2 108.810 3.000
GAN C4 C2 C3 109.470 3.000
GAN C4 C2 N1 109.470 3.000
GAN H2 C2 C3 108.340 3.000
GAN H2 C2 N1 109.470 3.000
GAN C3 C2 N1 109.470 3.000
GAN C2 C3 H33 109.470 3.000
GAN C2 C3 H32 109.470 3.000
GAN C2 C3 H31 109.470 3.000
GAN H33 C3 H32 109.470 3.000
GAN H33 C3 H31 109.470 3.000
GAN H32 C3 H31 109.470 3.000
GAN C2 N1 HN12 120.000 3.000
GAN C2 N1 HN11 120.000 3.000
GAN HN12 N1 HN11 120.000 3.000
GAN N22 C19 H191 109.470 3.000
GAN N22 C19 H192 109.470 3.000
GAN N22 C19 C11 109.500 3.000
GAN H191 C19 H192 107.900 3.000
GAN H191 C19 C11 109.470 3.000
GAN H192 C19 C11 109.470 3.000
GAN C19 C11 H11 108.340 3.000
GAN C19 C11 C10 109.470 3.000
GAN C19 C11 C12 109.470 3.000
GAN H11 C11 C10 108.810 3.000
GAN H11 C11 C12 108.340 3.000
GAN C10 C11 C12 109.470 3.000
GAN C11 C10 H10 120.000 3.000
GAN C11 C10 C9 120.500 3.000
GAN H10 C10 C9 120.000 3.000
GAN C11 C12 H121 109.470 3.000
GAN C11 C12 H122 109.470 3.000
GAN C11 C12 C13 109.470 3.000
GAN H121 C12 H122 107.900 3.000
GAN H121 C12 C13 109.470 3.000
GAN H122 C12 C13 109.470 3.000
GAN C12 C13 C18 120.000 3.000
GAN C12 C13 C14 120.000 3.000
GAN C18 C13 C14 120.000 3.000
GAN C13 C18 H18 120.000 3.000
GAN C13 C18 C17 120.000 3.000
GAN H18 C18 C17 120.000 3.000
GAN C18 C17 H17 120.000 3.000
GAN C18 C17 C16 120.000 3.000
GAN H17 C17 C16 120.000 3.000
GAN C17 C16 H16 120.000 3.000
GAN C17 C16 C15 120.000 3.000
GAN H16 C16 C15 120.000 3.000
GAN C16 C15 H15 120.000 3.000
GAN C16 C15 C14 120.000 3.000
GAN H15 C15 C14 120.000 3.000
GAN C15 C14 H14 120.000 3.000
GAN C15 C14 C13 120.000 3.000
GAN H14 C14 C13 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
GAN var_1 O36 C40 O41 C42 -0.049 20.000 1
GAN var_2 C40 O41 C42 H421 -179.962 20.000 1
GAN var_3 O36 C40 C35 N34 0.051 20.000 3
GAN var_4 C40 C35 C37 C38 -59.969 20.000 3
GAN var_5 C35 C37 C39 H391 -60.036 20.000 3
GAN var_6 C35 C37 C38 H381 -179.995 20.000 3
GAN var_7 C40 C35 N34 C32 -150.007 20.000 3
GAN CONST_1 C35 N34 C32 C28 180.000 0.000 0
GAN var_8 N34 C32 C28 N27 153.009 20.000 3
GAN var_9 C32 C28 C29 C30 -54.982 20.000 3
GAN var_10 C28 C29 C31 H311 -56.447 20.000 3
GAN var_11 C28 C29 C30 H301 -179.997 20.000 3
GAN var_12 C32 C28 N27 C25 -150.008 20.000 3
GAN CONST_2 C28 N27 C25 C23 180.000 0.000 0
GAN var_13 N27 C25 C23 N22 159.857 20.000 3
GAN var_14 C25 C23 C24 H241 -69.105 20.000 3
GAN var_15 C25 C23 N22 C19 175.833 20.000 1
GAN var_16 C23 N22 C21 C20 173.055 20.000 1
GAN var_17 N22 C21 C20 C9 86.966 20.000 3
GAN var_18 C21 C20 C9 C7 109.980 20.000 3
GAN CONST_3 C20 C9 C10 C11 -0.010 0.000 0
GAN var_19 C20 C9 C7 N6 -59.986 20.000 3
GAN var_20 C9 C7 C8 H81 -59.979 20.000 3
GAN var_21 C9 C7 N6 C4 -150.043 20.000 3
GAN CONST_4 C7 N6 C4 C2 180.000 0.000 0
GAN var_22 N6 C4 C2 N1 150.022 20.000 3
GAN var_23 C4 C2 C3 H31 179.982 20.000 3
GAN var_24 C4 C2 N1 HN11 173.830 20.000 1
GAN var_25 C23 N22 C19 C11 -173.076 20.000 1
GAN var_26 N22 C19 C11 C12 32.777 20.000 3
GAN var_27 C19 C11 C10 C9 69.954 20.000 1
GAN var_28 C19 C11 C12 C13 95.987 20.000 3
GAN var_29 C11 C12 C13 C18 -90.293 20.000 2
GAN CONST_5 C12 C13 C14 C15 180.000 0.000 0
GAN CONST_6 C12 C13 C18 C17 180.000 0.000 0
GAN CONST_7 C13 C18 C17 C16 0.000 0.000 0
GAN CONST_8 C18 C17 C16 C15 0.000 0.000 0
GAN CONST_9 C17 C16 C15 C14 0.000 0.000 0
GAN CONST_10 C16 C15 C14 C13 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
GAN chir_01 C2 N1 C3 C4 negativ
GAN chir_02 C7 N6 C8 C9 negativ
GAN chir_03 C11 C10 C12 C19 negativ
GAN chir_04 N22 C19 C21 C23 negativ
GAN chir_05 C23 N22 C24 C25 negativ
GAN chir_06 C28 N27 C29 C32 negativ
GAN chir_07 C29 C28 C30 C31 negativ
GAN chir_08 C35 N34 C37 C40 negativ
GAN chir_09 C37 C35 C38 C39 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
GAN plan-1 N1 0.020
GAN plan-1 C2 0.020
GAN plan-1 HN11 0.020
GAN plan-1 HN12 0.020
GAN plan-2 C4 0.020
GAN plan-2 C2 0.020
GAN plan-2 O5 0.020
GAN plan-2 N6 0.020
GAN plan-2 HN6 0.020
GAN plan-3 N6 0.020
GAN plan-3 C4 0.020
GAN plan-3 C7 0.020
GAN plan-3 HN6 0.020
GAN plan-4 C9 0.020
GAN plan-4 C7 0.020
GAN plan-4 C10 0.020
GAN plan-4 C20 0.020
GAN plan-4 C11 0.020
GAN plan-4 H10 0.020
GAN plan-5 C13 0.020
GAN plan-5 C12 0.020
GAN plan-5 C14 0.020
GAN plan-5 C18 0.020
GAN plan-5 C15 0.020
GAN plan-5 C16 0.020
GAN plan-5 C17 0.020
GAN plan-5 H14 0.020
GAN plan-5 H15 0.020
GAN plan-5 H16 0.020
GAN plan-5 H17 0.020
GAN plan-5 H18 0.020
GAN plan-6 C25 0.020
GAN plan-6 C23 0.020
GAN plan-6 O26 0.020
GAN plan-6 N27 0.020
GAN plan-6 HN7 0.020
GAN plan-7 N27 0.020
GAN plan-7 C25 0.020
GAN plan-7 C28 0.020
GAN plan-7 HN7 0.020
GAN plan-8 C32 0.020
GAN plan-8 C28 0.020
GAN plan-8 O33 0.020
GAN plan-8 N34 0.020
GAN plan-8 HN4 0.020
GAN plan-9 N34 0.020
GAN plan-9 C32 0.020
GAN plan-9 C35 0.020
GAN plan-9 HN4 0.020
GAN plan-10 C40 0.020
GAN plan-10 C35 0.020
GAN plan-10 O36 0.020
GAN plan-10 O41 0.020
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