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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
AM2 AM2 'APRAMYCIN ' non-polymer 78 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM2
#
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
AM2 OC3 O OH1 0.000 0.000 0.000 0.000
AM2 H4 H H 0.000 0.062 -0.831 0.490
AM2 CC3 C CH1 0.000 -1.306 0.554 0.168
AM2 HC3 H H 0.000 -1.489 0.742 1.235
AM2 CC2 C CH1 0.000 -2.351 -0.430 -0.363
AM2 HC2 H H 0.000 -2.168 -0.619 -1.430
AM2 OC2 O OH1 0.000 -2.258 -1.659 0.361
AM2 H3 H H 0.000 -1.374 -2.033 0.247
AM2 CC4 C CH1 0.000 -1.406 1.870 -0.607
AM2 HC4 H H 0.000 -1.223 1.681 -1.674
AM2 NC4 N NH2 0.000 -0.403 2.815 -0.098
AM2 HC42 H H 0.000 0.217 2.545 0.657
AM2 HC41 H H 0.000 -0.325 3.742 -0.498
AM2 CC5 C CH2 0.000 -2.804 2.464 -0.427
AM2 HC51 H H 0.000 -2.874 3.403 -0.980
AM2 HC52 H H 0.000 -2.986 2.652 0.633
AM2 CC6 C CH1 0.000 -3.848 1.479 -0.958
AM2 HC6 H H 0.000 -3.665 1.291 -2.025
AM2 NC6 N NH2 0.000 -5.191 2.049 -0.785
AM2 HC62 H H 0.000 -5.915 1.519 -0.314
AM2 HC61 H H 0.000 -5.403 2.976 -1.136
AM2 CC1 C CH1 0.000 -3.749 0.163 -0.182
AM2 HC1 H H 0.000 -3.932 0.352 0.885
AM2 OA1 O O2 0.000 -4.724 -0.756 -0.677
AM2 CA1 C CH1 0.000 -5.122 -1.572 0.426
AM2 HA1 H H 0.000 -4.230 -1.894 0.982
AM2 OA4 O O2 0.000 -5.973 -0.821 1.289
AM2 CA5 C CH1 0.000 -7.019 -0.265 0.493
AM2 HA5 H H 0.000 -6.584 0.290 -0.350
AM2 CA6 C CH1 0.000 -7.853 0.687 1.360
AM2 HA6 H H 0.000 -7.244 1.557 1.643
AM2 OA6 O OH1 0.000 -8.290 0.006 2.538
AM2 H1 H H 0.000 -8.823 0.606 3.077
AM2 CA7 C CH1 0.000 -9.070 1.152 0.554
AM2 HA7 H H 0.000 -8.736 1.767 -0.294
AM2 NA7 N NH1 0.000 -9.958 1.942 1.416
AM2 H2 H H 0.000 -10.027 1.888 2.422
AM2 CA9 C CH3 0.000 -10.727 2.827 0.532
AM2 HA93 H H 0.000 -11.289 2.246 -0.155
AM2 HA92 H H 0.000 -11.389 3.422 1.109
AM2 HA91 H H 0.000 -10.066 3.459 -0.005
AM2 CA8 C CH1 0.000 -9.820 -0.075 0.031
AM2 HA8 H H 0.000 -10.123 -0.706 0.879
AM2 OA5 O O2 0.000 -8.968 -0.827 -0.840
AM2 CA4 C CH1 0.000 -7.924 -1.380 -0.039
AM2 HA4 H H 0.000 -8.361 -1.932 0.804
AM2 CA3 C CH2 0.000 -7.089 -2.336 -0.899
AM2 HA31 H H 0.000 -6.754 -1.820 -1.802
AM2 HA32 H H 0.000 -7.693 -3.201 -1.179
AM2 CA2 C CH1 0.000 -5.871 -2.801 -0.093
AM2 HA2 H H 0.000 -6.204 -3.414 0.756
AM2 NA2 N NH2 0.000 -4.981 -3.593 -0.953
AM2 HA22 H H 0.000 -5.224 -3.763 -1.922
AM2 HA21 H H 0.000 -4.119 -3.975 -0.582
AM2 OA8 O O2 0.000 -10.981 0.346 -0.687
AM2 CB1 C CH1 0.000 -11.761 -0.825 -0.938
AM2 HB1 H H 0.000 -11.120 -1.605 -1.374
AM2 OB1 O O2 0.000 -12.314 -1.298 0.288
AM2 CB5 C CH1 0.000 -12.989 -0.204 0.907
AM2 HB5 H H 0.000 -12.307 0.655 0.976
AM2 CB6 C CH2 0.000 -13.436 -0.612 2.312
AM2 HB61 H H 0.000 -14.041 -1.519 2.252
AM2 HB62 H H 0.000 -14.031 0.192 2.752
AM2 OB6 O OH1 0.000 -12.287 -0.856 3.126
AM2 HB6 H H 0.000 -12.570 -1.114 4.014
AM2 CB4 C CH1 0.000 -14.215 0.185 0.078
AM2 HB4 H H 0.000 -14.887 -0.680 -0.011
AM2 NB4 N NH2 0.000 -14.923 1.292 0.734
AM2 HB42 H H 0.000 -14.576 1.677 1.605
AM2 HB41 H H 0.000 -15.763 1.679 0.320
AM2 CB3 C CH1 0.000 -13.756 0.623 -1.318
AM2 HB3 H H 0.000 -13.169 1.549 -1.240
AM2 OB3 O OH1 0.000 -14.895 0.847 -2.150
AM2 H6 H H 0.000 -14.602 1.123 -3.029
AM2 CB2 C CH1 0.000 -12.886 -0.487 -1.917
AM2 HB2 H H 0.000 -13.501 -1.380 -2.094
AM2 OB2 O OH1 0.000 -12.327 -0.041 -3.154
AM2 H5 H H 0.000 -11.779 -0.742 -3.530
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
AM2 OC3 n/a CC3 START
AM2 H4 OC3 . .
AM2 CC3 OC3 CC4 .
AM2 HC3 CC3 . .
AM2 CC2 CC3 OC2 .
AM2 HC2 CC2 . .
AM2 OC2 CC2 H3 .
AM2 H3 OC2 . .
AM2 CC4 CC3 CC5 .
AM2 HC4 CC4 . .
AM2 NC4 CC4 HC41 .
AM2 HC42 NC4 . .
AM2 HC41 NC4 . .
AM2 CC5 CC4 CC6 .
AM2 HC51 CC5 . .
AM2 HC52 CC5 . .
AM2 CC6 CC5 CC1 .
AM2 HC6 CC6 . .
AM2 NC6 CC6 HC61 .
AM2 HC62 NC6 . .
AM2 HC61 NC6 . .
AM2 CC1 CC6 OA1 .
AM2 HC1 CC1 . .
AM2 OA1 CC1 CA1 .
AM2 CA1 OA1 OA4 .
AM2 HA1 CA1 . .
AM2 OA4 CA1 CA5 .
AM2 CA5 OA4 CA6 .
AM2 HA5 CA5 . .
AM2 CA6 CA5 CA7 .
AM2 HA6 CA6 . .
AM2 OA6 CA6 H1 .
AM2 H1 OA6 . .
AM2 CA7 CA6 CA8 .
AM2 HA7 CA7 . .
AM2 NA7 CA7 CA9 .
AM2 H2 NA7 . .
AM2 CA9 NA7 HA91 .
AM2 HA93 CA9 . .
AM2 HA92 CA9 . .
AM2 HA91 CA9 . .
AM2 CA8 CA7 OA8 .
AM2 HA8 CA8 . .
AM2 OA5 CA8 CA4 .
AM2 CA4 OA5 CA3 .
AM2 HA4 CA4 . .
AM2 CA3 CA4 CA2 .
AM2 HA31 CA3 . .
AM2 HA32 CA3 . .
AM2 CA2 CA3 NA2 .
AM2 HA2 CA2 . .
AM2 NA2 CA2 HA21 .
AM2 HA22 NA2 . .
AM2 HA21 NA2 . .
AM2 OA8 CA8 CB1 .
AM2 CB1 OA8 OB1 .
AM2 HB1 CB1 . .
AM2 OB1 CB1 CB5 .
AM2 CB5 OB1 CB4 .
AM2 HB5 CB5 . .
AM2 CB6 CB5 OB6 .
AM2 HB61 CB6 . .
AM2 HB62 CB6 . .
AM2 OB6 CB6 HB6 .
AM2 HB6 OB6 . .
AM2 CB4 CB5 CB3 .
AM2 HB4 CB4 . .
AM2 NB4 CB4 HB41 .
AM2 HB42 NB4 . .
AM2 HB41 NB4 . .
AM2 CB3 CB4 CB2 .
AM2 HB3 CB3 . .
AM2 OB3 CB3 H6 .
AM2 H6 OB3 . .
AM2 CB2 CB3 OB2 .
AM2 HB2 CB2 . .
AM2 OB2 CB2 H5 .
AM2 H5 OB2 . END
AM2 CA1 CA2 . ADD
AM2 CA4 CA5 . ADD
AM2 CB1 CB2 . ADD
AM2 CC1 CC2 . 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
AM2 CA1 CA2 single 1.524 0.020
AM2 OA4 CA1 single 1.426 0.020
AM2 CA1 OA1 single 1.426 0.020
AM2 HA1 CA1 single 1.099 0.020
AM2 CA2 CA3 single 1.524 0.020
AM2 NA2 CA2 single 1.450 0.020
AM2 HA2 CA2 single 1.099 0.020
AM2 CA3 CA4 single 1.524 0.020
AM2 HA31 CA3 single 1.092 0.020
AM2 HA32 CA3 single 1.092 0.020
AM2 CA4 CA5 single 1.524 0.020
AM2 CA4 OA5 single 1.426 0.020
AM2 HA4 CA4 single 1.099 0.020
AM2 CA6 CA5 single 1.524 0.020
AM2 CA5 OA4 single 1.426 0.020
AM2 HA5 CA5 single 1.099 0.020
AM2 CA7 CA6 single 1.524 0.020
AM2 OA6 CA6 single 1.432 0.020
AM2 HA6 CA6 single 1.099 0.020
AM2 CA8 CA7 single 1.524 0.020
AM2 NA7 CA7 single 1.450 0.020
AM2 HA7 CA7 single 1.099 0.020
AM2 OA5 CA8 single 1.426 0.020
AM2 OA8 CA8 single 1.426 0.020
AM2 HA8 CA8 single 1.099 0.020
AM2 CA9 NA7 single 1.450 0.020
AM2 HA91 CA9 single 1.059 0.020
AM2 HA92 CA9 single 1.059 0.020
AM2 HA93 CA9 single 1.059 0.020
AM2 HA21 NA2 single 1.010 0.020
AM2 HA22 NA2 single 1.010 0.020
AM2 H2 NA7 single 1.010 0.020
AM2 H1 OA6 single 0.967 0.020
AM2 CB1 OA8 single 1.426 0.020
AM2 OA1 CC1 single 1.426 0.020
AM2 CB1 CB2 single 1.524 0.020
AM2 OB1 CB1 single 1.426 0.020
AM2 HB1 CB1 single 1.099 0.020
AM2 CB2 CB3 single 1.524 0.020
AM2 OB2 CB2 single 1.432 0.020
AM2 HB2 CB2 single 1.099 0.020
AM2 CB3 CB4 single 1.524 0.020
AM2 OB3 CB3 single 1.432 0.020
AM2 HB3 CB3 single 1.099 0.020
AM2 CB4 CB5 single 1.524 0.020
AM2 NB4 CB4 single 1.450 0.020
AM2 HB4 CB4 single 1.099 0.020
AM2 CB6 CB5 single 1.524 0.020
AM2 CB5 OB1 single 1.426 0.020
AM2 HB5 CB5 single 1.099 0.020
AM2 OB6 CB6 single 1.432 0.020
AM2 HB61 CB6 single 1.092 0.020
AM2 HB62 CB6 single 1.092 0.020
AM2 HB41 NB4 single 1.010 0.020
AM2 HB42 NB4 single 1.010 0.020
AM2 H5 OB2 single 0.967 0.020
AM2 H6 OB3 single 0.967 0.020
AM2 HB6 OB6 single 0.967 0.020
AM2 CC1 CC2 single 1.524 0.020
AM2 CC1 CC6 single 1.524 0.020
AM2 HC1 CC1 single 1.099 0.020
AM2 CC2 CC3 single 1.524 0.020
AM2 OC2 CC2 single 1.432 0.020
AM2 HC2 CC2 single 1.099 0.020
AM2 CC4 CC3 single 1.524 0.020
AM2 CC3 OC3 single 1.432 0.020
AM2 HC3 CC3 single 1.099 0.020
AM2 CC5 CC4 single 1.524 0.020
AM2 NC4 CC4 single 1.450 0.020
AM2 HC4 CC4 single 1.099 0.020
AM2 CC6 CC5 single 1.524 0.020
AM2 HC51 CC5 single 1.092 0.020
AM2 HC52 CC5 single 1.092 0.020
AM2 NC6 CC6 single 1.450 0.020
AM2 HC6 CC6 single 1.099 0.020
AM2 HC41 NC4 single 1.010 0.020
AM2 HC42 NC4 single 1.010 0.020
AM2 HC61 NC6 single 1.010 0.020
AM2 HC62 NC6 single 1.010 0.020
AM2 H3 OC2 single 0.967 0.020
AM2 H4 OC3 single 0.967 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
AM2 H4 OC3 CC3 109.470 3.000
AM2 OC3 CC3 HC3 109.470 3.000
AM2 OC3 CC3 CC2 109.470 3.000
AM2 OC3 CC3 CC4 109.470 3.000
AM2 HC3 CC3 CC2 108.340 3.000
AM2 HC3 CC3 CC4 108.340 3.000
AM2 CC2 CC3 CC4 111.000 3.000
AM2 CC3 CC2 HC2 108.340 3.000
AM2 CC3 CC2 OC2 109.470 3.000
AM2 CC3 CC2 CC1 111.000 3.000
AM2 HC2 CC2 OC2 109.470 3.000
AM2 HC2 CC2 CC1 108.340 3.000
AM2 OC2 CC2 CC1 109.470 3.000
AM2 CC2 OC2 H3 109.470 3.000
AM2 CC3 CC4 HC4 108.340 3.000
AM2 CC3 CC4 NC4 109.470 3.000
AM2 CC3 CC4 CC5 111.000 3.000
AM2 HC4 CC4 NC4 109.470 3.000
AM2 HC4 CC4 CC5 108.340 3.000
AM2 NC4 CC4 CC5 109.470 3.000
AM2 CC4 NC4 HC42 120.000 3.000
AM2 CC4 NC4 HC41 120.000 3.000
AM2 HC42 NC4 HC41 120.000 3.000
AM2 CC4 CC5 HC51 109.470 3.000
AM2 CC4 CC5 HC52 109.470 3.000
AM2 CC4 CC5 CC6 111.000 3.000
AM2 HC51 CC5 HC52 107.900 3.000
AM2 HC51 CC5 CC6 109.470 3.000
AM2 HC52 CC5 CC6 109.470 3.000
AM2 CC5 CC6 HC6 108.340 3.000
AM2 CC5 CC6 NC6 109.470 3.000
AM2 CC5 CC6 CC1 111.000 3.000
AM2 HC6 CC6 NC6 109.470 3.000
AM2 HC6 CC6 CC1 108.340 3.000
AM2 NC6 CC6 CC1 109.470 3.000
AM2 CC6 NC6 HC62 120.000 3.000
AM2 CC6 NC6 HC61 120.000 3.000
AM2 HC62 NC6 HC61 120.000 3.000
AM2 CC6 CC1 HC1 108.340 3.000
AM2 CC6 CC1 OA1 109.470 3.000
AM2 CC6 CC1 CC2 111.000 3.000
AM2 HC1 CC1 OA1 109.470 3.000
AM2 HC1 CC1 CC2 108.340 3.000
AM2 OA1 CC1 CC2 109.470 3.000
AM2 CC1 OA1 CA1 111.800 3.000
AM2 OA1 CA1 HA1 109.470 3.000
AM2 OA1 CA1 OA4 109.470 3.000
AM2 OA1 CA1 CA2 109.470 3.000
AM2 HA1 CA1 OA4 109.470 3.000
AM2 HA1 CA1 CA2 108.340 3.000
AM2 OA4 CA1 CA2 109.470 3.000
AM2 CA1 OA4 CA5 111.800 3.000
AM2 OA4 CA5 HA5 109.470 3.000
AM2 OA4 CA5 CA6 109.470 3.000
AM2 OA4 CA5 CA4 109.470 3.000
AM2 HA5 CA5 CA6 108.340 3.000
AM2 HA5 CA5 CA4 108.340 3.000
AM2 CA6 CA5 CA4 111.000 3.000
AM2 CA5 CA6 HA6 108.340 3.000
AM2 CA5 CA6 OA6 109.470 3.000
AM2 CA5 CA6 CA7 111.000 3.000
AM2 HA6 CA6 OA6 109.470 3.000
AM2 HA6 CA6 CA7 108.340 3.000
AM2 OA6 CA6 CA7 109.470 3.000
AM2 CA6 OA6 H1 109.470 3.000
AM2 CA6 CA7 HA7 108.340 3.000
AM2 CA6 CA7 NA7 110.000 3.000
AM2 CA6 CA7 CA8 111.000 3.000
AM2 HA7 CA7 NA7 108.550 3.000
AM2 HA7 CA7 CA8 108.340 3.000
AM2 NA7 CA7 CA8 110.000 3.000
AM2 CA7 NA7 H2 118.500 3.000
AM2 CA7 NA7 CA9 120.000 3.000
AM2 H2 NA7 CA9 118.500 3.000
AM2 NA7 CA9 HA93 109.470 3.000
AM2 NA7 CA9 HA92 109.470 3.000
AM2 NA7 CA9 HA91 109.470 3.000
AM2 HA93 CA9 HA92 109.470 3.000
AM2 HA93 CA9 HA91 109.470 3.000
AM2 HA92 CA9 HA91 109.470 3.000
AM2 CA7 CA8 HA8 108.340 3.000
AM2 CA7 CA8 OA5 109.470 3.000
AM2 CA7 CA8 OA8 109.470 3.000
AM2 HA8 CA8 OA5 109.470 3.000
AM2 HA8 CA8 OA8 109.470 3.000
AM2 OA5 CA8 OA8 109.470 3.000
AM2 CA8 OA5 CA4 111.800 3.000
AM2 OA5 CA4 HA4 109.470 3.000
AM2 OA5 CA4 CA3 109.470 3.000
AM2 OA5 CA4 CA5 109.470 3.000
AM2 HA4 CA4 CA3 108.340 3.000
AM2 HA4 CA4 CA5 108.340 3.000
AM2 CA3 CA4 CA5 111.000 3.000
AM2 CA4 CA3 HA31 109.470 3.000
AM2 CA4 CA3 HA32 109.470 3.000
AM2 CA4 CA3 CA2 111.000 3.000
AM2 HA31 CA3 HA32 107.900 3.000
AM2 HA31 CA3 CA2 109.470 3.000
AM2 HA32 CA3 CA2 109.470 3.000
AM2 CA3 CA2 HA2 108.340 3.000
AM2 CA3 CA2 NA2 109.470 3.000
AM2 CA3 CA2 CA1 111.000 3.000
AM2 HA2 CA2 NA2 109.470 3.000
AM2 HA2 CA2 CA1 108.340 3.000
AM2 NA2 CA2 CA1 109.470 3.000
AM2 CA2 NA2 HA22 120.000 3.000
AM2 CA2 NA2 HA21 120.000 3.000
AM2 HA22 NA2 HA21 120.000 3.000
AM2 CA8 OA8 CB1 111.800 3.000
AM2 OA8 CB1 HB1 109.470 3.000
AM2 OA8 CB1 OB1 109.470 3.000
AM2 OA8 CB1 CB2 109.470 3.000
AM2 HB1 CB1 OB1 109.470 3.000
AM2 HB1 CB1 CB2 108.340 3.000
AM2 OB1 CB1 CB2 109.470 3.000
AM2 CB1 OB1 CB5 111.800 3.000
AM2 OB1 CB5 HB5 109.470 3.000
AM2 OB1 CB5 CB6 109.470 3.000
AM2 OB1 CB5 CB4 109.470 3.000
AM2 HB5 CB5 CB6 108.340 3.000
AM2 HB5 CB5 CB4 108.340 3.000
AM2 CB6 CB5 CB4 111.000 3.000
AM2 CB5 CB6 HB61 109.470 3.000
AM2 CB5 CB6 HB62 109.470 3.000
AM2 CB5 CB6 OB6 109.470 3.000
AM2 HB61 CB6 HB62 107.900 3.000
AM2 HB61 CB6 OB6 109.470 3.000
AM2 HB62 CB6 OB6 109.470 3.000
AM2 CB6 OB6 HB6 109.470 3.000
AM2 CB5 CB4 HB4 108.340 3.000
AM2 CB5 CB4 NB4 109.470 3.000
AM2 CB5 CB4 CB3 111.000 3.000
AM2 HB4 CB4 NB4 109.470 3.000
AM2 HB4 CB4 CB3 108.340 3.000
AM2 NB4 CB4 CB3 109.470 3.000
AM2 CB4 NB4 HB42 120.000 3.000
AM2 CB4 NB4 HB41 120.000 3.000
AM2 HB42 NB4 HB41 120.000 3.000
AM2 CB4 CB3 HB3 108.340 3.000
AM2 CB4 CB3 OB3 109.470 3.000
AM2 CB4 CB3 CB2 111.000 3.000
AM2 HB3 CB3 OB3 109.470 3.000
AM2 HB3 CB3 CB2 108.340 3.000
AM2 OB3 CB3 CB2 109.470 3.000
AM2 CB3 OB3 H6 109.470 3.000
AM2 CB3 CB2 HB2 108.340 3.000
AM2 CB3 CB2 OB2 109.470 3.000
AM2 CB3 CB2 CB1 111.000 3.000
AM2 HB2 CB2 OB2 109.470 3.000
AM2 HB2 CB2 CB1 108.340 3.000
AM2 OB2 CB2 CB1 109.470 3.000
AM2 CB2 OB2 H5 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
AM2 var_1 H4 OC3 CC3 CC4 179.989 20.000 1
AM2 var_2 OC3 CC3 CC2 OC2 60.000 20.000 3
AM2 var_3 CC3 CC2 OC2 H3 -59.975 20.000 1
AM2 var_4 OC3 CC3 CC4 CC5 180.000 20.000 3
AM2 var_5 CC3 CC4 NC4 HC41 179.933 20.000 1
AM2 var_6 CC3 CC4 CC5 CC6 -60.000 20.000 3
AM2 var_7 CC4 CC5 CC6 CC1 60.000 20.000 3
AM2 var_8 CC5 CC6 NC6 HC61 52.601 20.000 1
AM2 var_9 CC5 CC6 CC1 OA1 180.000 20.000 3
AM2 var_10 CC6 CC1 CC2 CC3 60.000 20.000 3
AM2 var_11 CC6 CC1 OA1 CA1 -148.275 20.000 1
AM2 var_12 CC1 OA1 CA1 OA4 74.719 20.000 1
AM2 var_13 OA1 CA1 CA2 CA3 -60.000 20.000 3
AM2 var_14 OA1 CA1 OA4 CA5 60.000 20.000 1
AM2 var_15 CA1 OA4 CA5 CA6 180.000 20.000 1
AM2 var_16 OA4 CA5 CA6 CA7 180.000 20.000 3
AM2 var_17 CA5 CA6 OA6 H1 -179.398 20.000 1
AM2 var_18 CA5 CA6 CA7 CA8 60.000 20.000 3
AM2 var_19 CA6 CA7 NA7 CA9 155.239 20.000 3
AM2 var_20 CA7 NA7 CA9 HA91 -60.036 20.000 1
AM2 var_21 CA6 CA7 CA8 OA8 180.000 20.000 3
AM2 var_22 CA7 CA8 OA5 CA4 60.000 20.000 1
AM2 var_23 CA8 OA5 CA4 CA3 180.000 20.000 1
AM2 var_24 OA5 CA4 CA5 OA4 180.000 20.000 3
AM2 var_25 OA5 CA4 CA3 CA2 180.000 20.000 3
AM2 var_26 CA4 CA3 CA2 NA2 180.000 20.000 3
AM2 var_27 CA3 CA2 NA2 HA21 179.487 20.000 1
AM2 var_28 CA7 CA8 OA8 CB1 -169.760 20.000 1
AM2 var_29 CA8 OA8 CB1 OB1 69.872 20.000 1
AM2 var_30 OA8 CB1 CB2 CB3 -60.000 20.000 3
AM2 var_31 OA8 CB1 OB1 CB5 60.000 20.000 1
AM2 var_32 CB1 OB1 CB5 CB4 60.000 20.000 1
AM2 var_33 OB1 CB5 CB6 OB6 65.022 20.000 3
AM2 var_34 CB5 CB6 OB6 HB6 -179.996 20.000 1
AM2 var_35 OB1 CB5 CB4 CB3 -60.000 20.000 3
AM2 var_36 CB5 CB4 NB4 HB41 -179.963 20.000 1
AM2 var_37 CB5 CB4 CB3 CB2 60.000 20.000 3
AM2 var_38 CB4 CB3 OB3 H6 179.949 20.000 1
AM2 var_39 CB4 CB3 CB2 OB2 180.000 20.000 3
AM2 var_40 CB3 CB2 OB2 H5 -179.978 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
AM2 chir_01 CA1 CA2 OA4 OA1 positiv
AM2 chir_02 CA2 CA1 CA3 NA2 negativ
AM2 chir_03 CA4 CA3 CA5 OA5 negativ
AM2 chir_04 CA5 CA4 CA6 OA4 negativ
AM2 chir_05 CA6 CA5 CA7 OA6 negativ
AM2 chir_06 CA7 CA6 CA8 NA7 negativ
AM2 chir_07 CA8 CA7 OA5 OA8 positiv
AM2 chir_08 CB1 OA8 CB2 OB1 positiv
AM2 chir_09 CB2 CB1 CB3 OB2 negativ
AM2 chir_10 CB3 CB2 CB4 OB3 positiv
AM2 chir_11 CB4 CB3 CB5 NB4 negativ
AM2 chir_12 CB5 CB4 CB6 OB1 negativ
AM2 chir_13 CC1 OA1 CC2 CC6 negativ
AM2 chir_14 CC2 CC1 CC3 OC2 negativ
AM2 chir_15 CC3 CC2 CC4 OC3 positiv
AM2 chir_16 CC4 CC3 CC5 NC4 negativ
AM2 chir_17 CC6 CC1 CC5 NC6 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
AM2 plan-1 NA2 0.020
AM2 plan-1 CA2 0.020
AM2 plan-1 HA21 0.020
AM2 plan-1 HA22 0.020
AM2 plan-2 NA7 0.020
AM2 plan-2 CA7 0.020
AM2 plan-2 CA9 0.020
AM2 plan-2 H2 0.020
AM2 plan-3 NB4 0.020
AM2 plan-3 CB4 0.020
AM2 plan-3 HB41 0.020
AM2 plan-3 HB42 0.020
AM2 plan-4 NC4 0.020
AM2 plan-4 CC4 0.020
AM2 plan-4 HC41 0.020
AM2 plan-4 HC42 0.020
AM2 plan-5 NC6 0.020
AM2 plan-5 CC6 0.020
AM2 plan-5 HC61 0.020
AM2 plan-5 HC62 0.020
# ------------------------------------------------------
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