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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
OSC OSC '(2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO' non-polymer 89 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSC
#
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
OSC O26 O O 0.000 0.000 0.000 0.000
OSC C21 C C 0.000 -0.681 0.736 -0.682
OSC C25 C CH1 0.000 -0.190 2.121 -1.019
OSC H25 H H 0.000 -0.195 2.256 -2.110
OSC O31 O OH1 0.000 1.140 2.287 -0.524
OSC H31 H H 0.000 1.143 2.169 0.436
OSC C30 C CH2 0.000 -1.109 3.159 -0.373
OSC H301 H H 0.000 -1.037 3.082 0.714
OSC H302 H H 0.000 -2.140 2.974 -0.682
OSC C35 C CR6 0.000 -0.692 4.540 -0.809
OSC C39 C CR16 0.000 -1.242 5.100 -1.947
OSC H39 H H 0.000 -1.972 4.547 -2.524
OSC C42 C CR16 0.000 -0.859 6.367 -2.347
OSC H42 H H 0.000 -1.289 6.807 -3.239
OSC C45 C CR16 0.000 0.073 7.073 -1.609
OSC H45 H H 0.000 0.372 8.065 -1.923
OSC C41 C CR16 0.000 0.622 6.513 -0.472
OSC H41 H H 0.000 1.354 7.064 0.105
OSC C38 C CR16 0.000 0.236 5.247 -0.069
OSC H38 H H 0.000 0.661 4.811 0.826
OSC N16 N NH1 0.000 -1.878 0.316 -1.139
OSC H16 H H 0.000 -2.445 0.929 -1.707
OSC C9 C CH1 0.000 -2.355 -1.030 -0.812
OSC H9 H H 0.000 -2.026 -1.300 0.201
OSC C15 C CH2 0.000 -1.785 -2.032 -1.817
OSC H151 H H 0.000 -2.053 -1.725 -2.829
OSC H152 H H 0.000 -2.198 -3.023 -1.617
OSC C20 C CR6 0.000 -0.284 -2.076 -1.685
OSC C24 C CR16 0.000 0.503 -1.229 -2.442
OSC H24 H H 0.000 0.041 -0.535 -3.133
OSC C29 C CR16 0.000 1.879 -1.267 -2.318
OSC H29 H H 0.000 2.494 -0.598 -2.907
OSC C34 C CR16 0.000 2.470 -2.158 -1.442
OSC H34 H H 0.000 3.548 -2.189 -1.346
OSC C28 C CR16 0.000 1.684 -3.009 -0.688
OSC H28 H H 0.000 2.147 -3.708 -0.002
OSC C23 C CR16 0.000 0.307 -2.969 -0.810
OSC H23 H H 0.000 -0.309 -3.636 -0.219
OSC C4 C C 0.000 -3.861 -1.058 -0.874
OSC O10 O O 0.000 -4.478 -0.036 -1.087
OSC N1 N N 0.000 -4.521 -2.219 -0.695
OSC C3 C CH1 0.000 -5.971 -2.430 -0.855
OSC H3 H H 0.000 -6.264 -2.236 -1.896
OSC C7 C CH2 0.000 -6.265 -3.902 -0.492
OSC H71 H H 0.000 -6.285 -4.557 -1.366
OSC H72 H H 0.000 -7.193 -4.021 0.072
OSC C5 C CH1 0.000 -5.052 -4.279 0.414
OSC H5 H H 0.000 -4.864 -5.362 0.439
OSC C11 C CH2 0.000 -5.347 -3.702 1.800
OSC H111 H H 0.000 -6.085 -4.336 2.296
OSC H112 H H 0.000 -5.753 -2.695 1.684
OSC C17 C CH2 0.000 -4.075 -3.645 2.642
OSC H171 H H 0.000 -3.643 -4.645 2.729
OSC H172 H H 0.000 -4.306 -3.262 3.638
OSC C12 C CH1 0.000 -3.072 -2.712 1.954
OSC H12 H H 0.000 -3.527 -1.722 1.810
OSC O18 O OH1 0.000 -1.899 -2.588 2.760
OSC H18 H H 0.000 -2.138 -2.223 3.622
OSC C6 C CH2 0.000 -2.706 -3.313 0.597
OSC H62 H H 0.000 -2.229 -4.280 0.770
OSC H61 H H 0.000 -1.998 -2.642 0.107
OSC C2 C CH1 0.000 -3.925 -3.498 -0.286
OSC H2 H H 0.000 -3.624 -4.049 -1.188
OSC C8 C C 0.000 -6.728 -1.513 0.071
OSC O14 O O 0.000 -6.128 -0.839 0.882
OSC N13 N NH1 0.000 -8.072 -1.440 -0.002
OSC H13 H H 0.000 -8.572 -2.001 -0.677
OSC C19 C CH2 0.000 -8.807 -0.549 0.898
OSC H191 H H 0.000 -8.477 0.480 0.740
OSC H192 H H 0.000 -8.613 -0.836 1.934
OSC C22 C CH2 0.000 -10.306 -0.656 0.610
OSC H221 H H 0.000 -10.634 -1.686 0.768
OSC H222 H H 0.000 -10.498 -0.369 -0.426
OSC C27 C C 0.000 -11.063 0.261 1.536
OSC C33 C C1 0.000 -11.436 1.476 1.243
OSC H33 H H 0.000 -11.248 1.970 0.305
OSC C37 C CH2 0.000 -12.168 2.088 2.408
OSC H371 H H 0.000 -13.189 2.351 2.125
OSC H372 H H 0.000 -11.648 2.980 2.763
OSC N36 N N 0.000 -12.199 1.080 3.478
OSC C32 C CH2 0.000 -11.492 -0.089 2.936
OSC H322 H H 0.000 -12.153 -0.958 2.909
OSC H321 H H 0.000 -10.613 -0.320 3.541
OSC C40 C C 0.000 -12.765 1.206 4.724
OSC N44 N NH2 0.000 -13.390 2.379 5.080
OSC H442 H H 0.000 -13.439 3.161 4.430
OSC H441 H H 0.000 -13.814 2.485 6.000
OSC N43 N N 0.000 -12.711 0.215 5.568
OSC H43 H H 0.000 -12.277 -0.610 5.332
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
OSC O26 n/a C21 START
OSC C21 O26 N16 .
OSC C25 C21 C30 .
OSC H25 C25 . .
OSC O31 C25 H31 .
OSC H31 O31 . .
OSC C30 C25 C35 .
OSC H301 C30 . .
OSC H302 C30 . .
OSC C35 C30 C39 .
OSC C39 C35 C42 .
OSC H39 C39 . .
OSC C42 C39 C45 .
OSC H42 C42 . .
OSC C45 C42 C41 .
OSC H45 C45 . .
OSC C41 C45 C38 .
OSC H41 C41 . .
OSC C38 C41 H38 .
OSC H38 C38 . .
OSC N16 C21 C9 .
OSC H16 N16 . .
OSC C9 N16 C4 .
OSC H9 C9 . .
OSC C15 C9 C20 .
OSC H151 C15 . .
OSC H152 C15 . .
OSC C20 C15 C24 .
OSC C24 C20 C29 .
OSC H24 C24 . .
OSC C29 C24 C34 .
OSC H29 C29 . .
OSC C34 C29 C28 .
OSC H34 C34 . .
OSC C28 C34 C23 .
OSC H28 C28 . .
OSC C23 C28 H23 .
OSC H23 C23 . .
OSC C4 C9 N1 .
OSC O10 C4 . .
OSC N1 C4 C3 .
OSC C3 N1 C8 .
OSC H3 C3 . .
OSC C7 C3 C5 .
OSC H71 C7 . .
OSC H72 C7 . .
OSC C5 C7 C2 .
OSC H5 C5 . .
OSC C11 C5 C17 .
OSC H111 C11 . .
OSC H112 C11 . .
OSC C17 C11 C12 .
OSC H171 C17 . .
OSC H172 C17 . .
OSC C12 C17 C6 .
OSC H12 C12 . .
OSC O18 C12 H18 .
OSC H18 O18 . .
OSC C6 C12 H61 .
OSC H62 C6 . .
OSC H61 C6 . .
OSC C2 C5 H2 .
OSC H2 C2 . .
OSC C8 C3 N13 .
OSC O14 C8 . .
OSC N13 C8 C19 .
OSC H13 N13 . .
OSC C19 N13 C22 .
OSC H191 C19 . .
OSC H192 C19 . .
OSC C22 C19 C27 .
OSC H221 C22 . .
OSC H222 C22 . .
OSC C27 C22 C33 .
OSC C33 C27 C37 .
OSC H33 C33 . .
OSC C37 C33 N36 .
OSC H371 C37 . .
OSC H372 C37 . .
OSC N36 C37 C40 .
OSC C32 N36 H321 .
OSC H322 C32 . .
OSC H321 C32 . .
OSC C40 N36 N43 .
OSC N44 C40 H441 .
OSC H442 N44 . .
OSC H441 N44 . .
OSC N43 C40 H43 .
OSC H43 N43 . END
OSC N1 C2 . ADD
OSC C2 C6 . ADD
OSC C20 C23 . ADD
OSC C27 C32 . ADD
OSC C35 C38 . 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
OSC N1 C2 single 1.455 0.020
OSC C3 N1 single 1.455 0.020
OSC N1 C4 single 1.330 0.020
OSC C2 C5 single 1.524 0.020
OSC C2 C6 single 1.524 0.020
OSC H2 C2 single 1.099 0.020
OSC C7 C3 single 1.524 0.020
OSC C8 C3 single 1.500 0.020
OSC H3 C3 single 1.099 0.020
OSC C4 C9 single 1.500 0.020
OSC O10 C4 double 1.220 0.020
OSC C5 C7 single 1.524 0.020
OSC C11 C5 single 1.524 0.020
OSC H5 C5 single 1.099 0.020
OSC C6 C12 single 1.524 0.020
OSC H61 C6 single 1.092 0.020
OSC H62 C6 single 1.092 0.020
OSC H71 C7 single 1.092 0.020
OSC H72 C7 single 1.092 0.020
OSC N13 C8 single 1.330 0.020
OSC O14 C8 double 1.220 0.020
OSC C15 C9 single 1.524 0.020
OSC C9 N16 single 1.450 0.020
OSC H9 C9 single 1.099 0.020
OSC C17 C11 single 1.524 0.020
OSC H111 C11 single 1.092 0.020
OSC H112 C11 single 1.092 0.020
OSC C12 C17 single 1.524 0.020
OSC O18 C12 single 1.432 0.020
OSC H12 C12 single 1.099 0.020
OSC C19 N13 single 1.450 0.020
OSC H13 N13 single 1.010 0.020
OSC C20 C15 single 1.511 0.020
OSC H151 C15 single 1.092 0.020
OSC H152 C15 single 1.092 0.020
OSC N16 C21 single 1.330 0.020
OSC H16 N16 single 1.010 0.020
OSC H171 C17 single 1.092 0.020
OSC H172 C17 single 1.092 0.020
OSC H18 O18 single 0.967 0.020
OSC C22 C19 single 1.524 0.020
OSC H191 C19 single 1.092 0.020
OSC H192 C19 single 1.092 0.020
OSC C20 C23 double 1.390 0.020
OSC C24 C20 single 1.390 0.020
OSC C25 C21 single 1.500 0.020
OSC C21 O26 double 1.220 0.020
OSC C27 C22 single 1.510 0.020
OSC H221 C22 single 1.092 0.020
OSC H222 C22 single 1.092 0.020
OSC C23 C28 single 1.390 0.020
OSC H23 C23 single 1.083 0.020
OSC C29 C24 double 1.390 0.020
OSC H24 C24 single 1.083 0.020
OSC C30 C25 single 1.524 0.020
OSC O31 C25 single 1.432 0.020
OSC H25 C25 single 1.099 0.020
OSC C27 C32 single 1.510 0.020
OSC C33 C27 double 1.340 0.020
OSC C28 C34 double 1.390 0.020
OSC H28 C28 single 1.083 0.020
OSC C34 C29 single 1.390 0.020
OSC H29 C29 single 1.083 0.020
OSC C35 C30 single 1.511 0.020
OSC H301 C30 single 1.092 0.020
OSC H302 C30 single 1.092 0.020
OSC H31 O31 single 0.967 0.020
OSC C32 N36 single 1.455 0.020
OSC H321 C32 single 1.092 0.020
OSC H322 C32 single 1.092 0.020
OSC C37 C33 single 1.510 0.020
OSC H33 C33 single 1.077 0.020
OSC H34 C34 single 1.083 0.020
OSC C35 C38 single 1.390 0.020
OSC C39 C35 double 1.390 0.020
OSC N36 C37 single 1.455 0.020
OSC C40 N36 single 1.330 0.020
OSC H371 C37 single 1.092 0.020
OSC H372 C37 single 1.092 0.020
OSC C38 C41 double 1.390 0.020
OSC H38 C38 single 1.083 0.020
OSC C42 C39 single 1.390 0.020
OSC H39 C39 single 1.083 0.020
OSC N43 C40 double 1.260 0.020
OSC N44 C40 single 1.332 0.020
OSC C41 C45 single 1.390 0.020
OSC H41 C41 single 1.083 0.020
OSC C45 C42 double 1.390 0.020
OSC H42 C42 single 1.083 0.020
OSC H43 N43 single 0.954 0.020
OSC H441 N44 single 1.010 0.020
OSC H442 N44 single 1.010 0.020
OSC H45 C45 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
OSC O26 C21 C25 120.500 3.000
OSC O26 C21 N16 123.000 3.000
OSC C25 C21 N16 116.500 3.000
OSC C21 C25 H25 108.810 3.000
OSC C21 C25 O31 109.470 3.000
OSC C21 C25 C30 109.470 3.000
OSC H25 C25 O31 109.470 3.000
OSC H25 C25 C30 108.340 3.000
OSC O31 C25 C30 109.470 3.000
OSC C25 O31 H31 109.470 3.000
OSC C25 C30 H301 109.470 3.000
OSC C25 C30 H302 109.470 3.000
OSC C25 C30 C35 109.470 3.000
OSC H301 C30 H302 107.900 3.000
OSC H301 C30 C35 109.470 3.000
OSC H302 C30 C35 109.470 3.000
OSC C30 C35 C39 120.000 3.000
OSC C30 C35 C38 120.000 3.000
OSC C39 C35 C38 120.000 3.000
OSC C35 C39 H39 120.000 3.000
OSC C35 C39 C42 120.000 3.000
OSC H39 C39 C42 120.000 3.000
OSC C39 C42 H42 120.000 3.000
OSC C39 C42 C45 120.000 3.000
OSC H42 C42 C45 120.000 3.000
OSC C42 C45 H45 120.000 3.000
OSC C42 C45 C41 120.000 3.000
OSC H45 C45 C41 120.000 3.000
OSC C45 C41 H41 120.000 3.000
OSC C45 C41 C38 120.000 3.000
OSC H41 C41 C38 120.000 3.000
OSC C41 C38 H38 120.000 3.000
OSC C41 C38 C35 120.000 3.000
OSC H38 C38 C35 120.000 3.000
OSC C21 N16 H16 120.000 3.000
OSC C21 N16 C9 121.500 3.000
OSC H16 N16 C9 118.500 3.000
OSC N16 C9 H9 108.550 3.000
OSC N16 C9 C15 110.000 3.000
OSC N16 C9 C4 111.600 3.000
OSC H9 C9 C15 108.340 3.000
OSC H9 C9 C4 108.810 3.000
OSC C15 C9 C4 109.470 3.000
OSC C9 C15 H151 109.470 3.000
OSC C9 C15 H152 109.470 3.000
OSC C9 C15 C20 109.470 3.000
OSC H151 C15 H152 107.900 3.000
OSC H151 C15 C20 109.470 3.000
OSC H152 C15 C20 109.470 3.000
OSC C15 C20 C24 120.000 3.000
OSC C15 C20 C23 120.000 3.000
OSC C24 C20 C23 120.000 3.000
OSC C20 C24 H24 120.000 3.000
OSC C20 C24 C29 120.000 3.000
OSC H24 C24 C29 120.000 3.000
OSC C24 C29 H29 120.000 3.000
OSC C24 C29 C34 120.000 3.000
OSC H29 C29 C34 120.000 3.000
OSC C29 C34 H34 120.000 3.000
OSC C29 C34 C28 120.000 3.000
OSC H34 C34 C28 120.000 3.000
OSC C34 C28 H28 120.000 3.000
OSC C34 C28 C23 120.000 3.000
OSC H28 C28 C23 120.000 3.000
OSC C28 C23 H23 120.000 3.000
OSC C28 C23 C20 120.000 3.000
OSC H23 C23 C20 120.000 3.000
OSC C9 C4 O10 120.500 3.000
OSC C9 C4 N1 116.500 3.000
OSC O10 C4 N1 123.000 3.000
OSC C4 N1 C3 121.000 3.000
OSC C4 N1 C2 121.000 3.000
OSC C3 N1 C2 120.000 3.000
OSC N1 C3 H3 109.470 3.000
OSC N1 C3 C7 105.000 3.000
OSC N1 C3 C8 111.600 3.000
OSC H3 C3 C7 108.340 3.000
OSC H3 C3 C8 108.810 3.000
OSC C7 C3 C8 109.470 3.000
OSC C3 C7 H71 109.470 3.000
OSC C3 C7 H72 109.470 3.000
OSC C3 C7 C5 111.000 3.000
OSC H71 C7 H72 107.900 3.000
OSC H71 C7 C5 109.470 3.000
OSC H72 C7 C5 109.470 3.000
OSC C7 C5 H5 108.340 3.000
OSC C7 C5 C11 109.470 3.000
OSC C7 C5 C2 111.000 3.000
OSC H5 C5 C11 108.340 3.000
OSC H5 C5 C2 108.340 3.000
OSC C11 C5 C2 111.000 3.000
OSC C5 C11 H111 109.470 3.000
OSC C5 C11 H112 109.470 3.000
OSC C5 C11 C17 111.000 3.000
OSC H111 C11 H112 107.900 3.000
OSC H111 C11 C17 109.470 3.000
OSC H112 C11 C17 109.470 3.000
OSC C11 C17 H171 109.470 3.000
OSC C11 C17 H172 109.470 3.000
OSC C11 C17 C12 111.000 3.000
OSC H171 C17 H172 107.900 3.000
OSC H171 C17 C12 109.470 3.000
OSC H172 C17 C12 109.470 3.000
OSC C17 C12 H12 108.340 3.000
OSC C17 C12 O18 109.470 3.000
OSC C17 C12 C6 109.470 3.000
OSC H12 C12 O18 109.470 3.000
OSC H12 C12 C6 108.340 3.000
OSC O18 C12 C6 109.470 3.000
OSC C12 O18 H18 109.470 3.000
OSC C12 C6 H62 109.470 3.000
OSC C12 C6 H61 109.470 3.000
OSC C12 C6 C2 111.000 3.000
OSC H62 C6 H61 107.900 3.000
OSC H62 C6 C2 109.470 3.000
OSC H61 C6 C2 109.470 3.000
OSC C5 C2 H2 108.340 3.000
OSC C5 C2 N1 105.000 3.000
OSC C5 C2 C6 111.000 3.000
OSC N1 C2 C6 105.000 3.000
OSC H2 C2 N1 109.470 3.000
OSC H2 C2 C6 108.340 3.000
OSC C3 C8 O14 120.500 3.000
OSC C3 C8 N13 116.500 3.000
OSC O14 C8 N13 123.000 3.000
OSC C8 N13 H13 120.000 3.000
OSC C8 N13 C19 121.500 3.000
OSC H13 N13 C19 118.500 3.000
OSC N13 C19 H191 109.470 3.000
OSC N13 C19 H192 109.470 3.000
OSC N13 C19 C22 112.000 3.000
OSC H191 C19 H192 107.900 3.000
OSC H191 C19 C22 109.470 3.000
OSC H192 C19 C22 109.470 3.000
OSC C19 C22 H221 109.470 3.000
OSC C19 C22 H222 109.470 3.000
OSC C19 C22 C27 109.470 3.000
OSC H221 C22 H222 107.900 3.000
OSC H221 C22 C27 109.470 3.000
OSC H222 C22 C27 109.470 3.000
OSC C22 C27 C33 120.000 3.000
OSC C22 C27 C32 120.000 3.000
OSC C33 C27 C32 120.000 3.000
OSC C27 C33 H33 120.000 3.000
OSC C27 C33 C37 120.500 3.000
OSC H33 C33 C37 120.000 3.000
OSC C33 C37 H371 109.470 3.000
OSC C33 C37 H372 109.470 3.000
OSC C33 C37 N36 109.500 3.000
OSC H371 C37 H372 107.900 3.000
OSC H371 C37 N36 109.470 3.000
OSC H372 C37 N36 109.470 3.000
OSC C37 N36 C32 120.000 3.000
OSC C37 N36 C40 127.000 3.000
OSC C32 N36 C40 127.000 3.000
OSC N36 C32 H322 109.470 3.000
OSC N36 C32 H321 109.470 3.000
OSC N36 C32 C27 109.500 3.000
OSC H322 C32 H321 107.900 3.000
OSC H322 C32 C27 109.470 3.000
OSC H321 C32 C27 109.470 3.000
OSC N36 C40 N44 120.000 3.000
OSC N36 C40 N43 120.000 3.000
OSC N44 C40 N43 120.000 3.000
OSC C40 N44 H442 120.000 3.000
OSC C40 N44 H441 120.000 3.000
OSC H442 N44 H441 120.000 3.000
OSC C40 N43 H43 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
OSC var_1 O26 C21 C25 C30 -114.982 20.000 3
OSC var_2 C21 C25 O31 H31 -60.066 20.000 1
OSC var_3 C21 C25 C30 C35 -175.012 20.000 3
OSC var_4 C25 C30 C35 C39 90.000 20.000 2
OSC CONST_1 C30 C35 C38 C41 180.000 0.000 0
OSC CONST_2 C30 C35 C39 C42 180.000 0.000 0
OSC CONST_3 C35 C39 C42 C45 0.000 0.000 0
OSC CONST_4 C39 C42 C45 C41 0.000 0.000 0
OSC CONST_5 C42 C45 C41 C38 0.000 0.000 0
OSC CONST_6 C45 C41 C38 C35 0.000 0.000 0
OSC CONST_7 O26 C21 N16 C9 0.000 0.000 0
OSC var_5 C21 N16 C9 C4 154.964 20.000 3
OSC var_6 N16 C9 C15 C20 64.017 20.000 3
OSC var_7 C9 C15 C20 C24 -90.269 20.000 2
OSC CONST_8 C15 C20 C23 C28 180.000 0.000 0
OSC CONST_9 C15 C20 C24 C29 180.000 0.000 0
OSC CONST_10 C20 C24 C29 C34 0.000 0.000 0
OSC CONST_11 C24 C29 C34 C28 0.000 0.000 0
OSC CONST_12 C29 C34 C28 C23 0.000 0.000 0
OSC CONST_13 C34 C28 C23 C20 0.000 0.000 0
OSC var_8 N16 C9 C4 N1 175.644 20.000 3
OSC CONST_14 C9 C4 N1 C3 180.000 0.000 0
OSC var_9 C4 N1 C2 C5 150.000 20.000 3
OSC var_10 C4 N1 C3 C8 -60.000 20.000 3
OSC var_11 N1 C3 C7 C5 30.000 20.000 3
OSC var_12 C3 C7 C5 C2 -30.000 20.000 3
OSC var_13 C7 C5 C11 C17 -150.000 20.000 3
OSC var_14 C5 C11 C17 C12 60.000 20.000 3
OSC var_15 C11 C17 C12 C6 -60.000 20.000 3
OSC var_16 C17 C12 O18 H18 -59.985 20.000 1
OSC var_17 C17 C12 C6 C2 60.000 20.000 3
OSC var_18 C7 C5 C2 N1 30.000 20.000 3
OSC var_19 C5 C2 C6 C12 -60.000 20.000 3
OSC var_20 N1 C3 C8 N13 173.416 20.000 3
OSC CONST_15 C3 C8 N13 C19 180.000 0.000 0
OSC var_21 C8 N13 C19 C22 -179.995 20.000 3
OSC var_22 N13 C19 C22 C27 179.996 20.000 3
OSC var_23 C19 C22 C27 C33 94.925 20.000 3
OSC var_24 C22 C27 C32 N36 180.000 20.000 3
OSC var_25 C22 C27 C33 C37 180.000 20.000 1
OSC var_26 C27 C33 C37 N36 0.000 20.000 1
OSC var_27 C33 C37 N36 C40 180.000 20.000 1
OSC var_28 C37 N36 C32 C27 0.000 20.000 1
OSC CONST_16 C37 N36 C40 N43 180.000 0.000 0
OSC CONST_17 N36 C40 N44 H441 180.000 0.000 0
OSC CONST_18 N36 C40 N43 H43 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
OSC chir_01 C2 N1 C5 C6 positiv
OSC chir_02 C3 N1 C7 C8 negativ
OSC chir_03 C5 C2 C7 C11 positiv
OSC chir_04 C9 C4 C15 N16 negativ
OSC chir_05 C12 C6 C17 O18 negativ
OSC chir_06 C25 C21 C30 O31 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
OSC plan-1 N1 0.020
OSC plan-1 C2 0.020
OSC plan-1 C3 0.020
OSC plan-1 C4 0.020
OSC plan-2 C4 0.020
OSC plan-2 N1 0.020
OSC plan-2 C9 0.020
OSC plan-2 O10 0.020
OSC plan-3 C8 0.020
OSC plan-3 C3 0.020
OSC plan-3 N13 0.020
OSC plan-3 O14 0.020
OSC plan-3 H13 0.020
OSC plan-4 N13 0.020
OSC plan-4 C8 0.020
OSC plan-4 C19 0.020
OSC plan-4 H13 0.020
OSC plan-5 N16 0.020
OSC plan-5 C9 0.020
OSC plan-5 C21 0.020
OSC plan-5 H16 0.020
OSC plan-6 C20 0.020
OSC plan-6 C15 0.020
OSC plan-6 C23 0.020
OSC plan-6 C24 0.020
OSC plan-6 C28 0.020
OSC plan-6 C29 0.020
OSC plan-6 C34 0.020
OSC plan-6 H23 0.020
OSC plan-6 H24 0.020
OSC plan-6 H28 0.020
OSC plan-6 H29 0.020
OSC plan-6 H34 0.020
OSC plan-7 C21 0.020
OSC plan-7 N16 0.020
OSC plan-7 C25 0.020
OSC plan-7 O26 0.020
OSC plan-7 H16 0.020
OSC plan-8 C27 0.020
OSC plan-8 C22 0.020
OSC plan-8 C32 0.020
OSC plan-8 C33 0.020
OSC plan-8 H33 0.020
OSC plan-9 C33 0.020
OSC plan-9 C27 0.020
OSC plan-9 C37 0.020
OSC plan-9 H33 0.020
OSC plan-10 C35 0.020
OSC plan-10 C30 0.020
OSC plan-10 C38 0.020
OSC plan-10 C39 0.020
OSC plan-10 C41 0.020
OSC plan-10 C42 0.020
OSC plan-10 C45 0.020
OSC plan-10 H38 0.020
OSC plan-10 H39 0.020
OSC plan-10 H41 0.020
OSC plan-10 H42 0.020
OSC plan-10 H45 0.020
OSC plan-11 N36 0.020
OSC plan-11 C32 0.020
OSC plan-11 C37 0.020
OSC plan-11 C40 0.020
OSC plan-12 C40 0.020
OSC plan-12 N36 0.020
OSC plan-12 N43 0.020
OSC plan-12 N44 0.020
OSC plan-12 H43 0.020
OSC plan-12 H442 0.020
OSC plan-12 H441 0.020
OSC plan-13 N44 0.020
OSC plan-13 C40 0.020
OSC plan-13 H441 0.020
OSC plan-13 H442 0.020
# ------------------------------------------------------
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