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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
DSA DSA '"4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETH' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSA
#
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
DSA O14 O O -0.500 0.000 0.000 0.000
DSA C14 C C 0.000 -0.312 0.021 -1.211
DSA O15 O O2 -0.500 0.581 0.023 -2.087
DSA C15 C CH3 0.000 2.050 0.001 -1.768
DSA H153 H H 0.000 2.317 0.855 -1.188
DSA H152 H H 0.000 2.297 -0.874 -1.213
DSA H151 H H 0.000 2.626 0.007 -2.664
DSA C2 C CR5 0.000 -1.727 0.042 -1.606
DSA N1 N NR15 0.000 -2.197 0.066 -2.903
DSA H1 H H 0.000 -1.608 0.072 -3.760
DSA C5 C CR56 0.000 -3.574 0.081 -2.875
DSA C6 C CR6 0.000 -4.551 0.105 -3.871
DSA O6 O OH1 0.000 -4.186 0.118 -5.180
DSA H6 H H 0.000 -4.110 -0.790 -5.502
DSA C3 C CR15 0.000 -2.783 0.037 -0.749
DSA H3 H H 0.000 -2.729 0.014 0.332
DSA C4 C CR56 0.000 -3.968 0.068 -1.525
DSA C9 C CR6 0.000 -5.331 0.079 -1.194
DSA C10 C CH1 0.000 -6.025 0.069 0.149
DSA H10 H H 0.000 -5.771 -0.845 0.704
DSA C13 C CH3 0.000 -5.643 1.309 0.960
DSA H133 H H 0.000 -4.604 1.292 1.165
DSA H132 H H 0.000 -5.879 2.181 0.406
DSA H131 H H 0.000 -6.182 1.315 1.872
DSA C11 C CH2 0.000 -7.524 0.091 -0.190
DSA H111 H H 0.000 -8.014 0.982 0.207
DSA H112 H H 0.000 -8.034 -0.800 0.183
DSA N12 N N 0.000 -7.582 0.111 -1.653
DSA C8 C CR6 0.000 -6.286 0.103 -2.185
DSA C7 C CR16 0.000 -5.885 0.116 -3.529
DSA H7 H H 0.000 -6.636 0.135 -4.310
DSA C16 C C 0.000 -8.716 0.135 -2.382
DSA O16 O O 0.000 -8.659 0.243 -3.592
DSA C18 C CR5 0.000 -10.020 0.031 -1.714
DSA N17 N NR15 0.000 -10.221 0.019 -0.347
DSA H17 H H 0.000 -9.476 0.081 0.376
DSA C21 C CR56 0.000 -11.573 -0.089 -0.101
DSA C19 C CR15 0.000 -11.222 -0.063 -2.342
DSA H19 H H 0.000 -11.384 -0.072 -3.413
DSA C20 C CR56 0.000 -12.224 -0.145 -1.346
DSA C25 C CR16 0.000 -13.623 -0.259 -1.399
DSA H25 H H 0.000 -14.128 -0.303 -2.356
DSA C24 C CR6 0.000 -14.349 -0.313 -0.231
DSA O24 O O2 0.000 -15.704 -0.424 -0.281
DSA C28 C CH3 0.000 -16.064 -0.458 -1.664
DSA H283 H H 0.000 -15.742 0.435 -2.136
DSA H282 H H 0.000 -15.601 -1.289 -2.130
DSA H281 H H 0.000 -17.116 -0.544 -1.754
DSA C23 C CR6 0.000 -13.702 -0.257 1.006
DSA O23 O O2 0.000 -14.432 -0.314 2.153
DSA C27 C CH3 0.000 -14.860 1.019 2.435
DSA H273 H H 0.000 -14.016 1.625 2.642
DSA H272 H H 0.000 -15.378 1.409 1.598
DSA H271 H H 0.000 -15.504 1.012 3.276
DSA C22 C CR6 0.000 -12.324 -0.146 1.073
DSA O22 O O2 0.000 -11.703 -0.092 2.283
DSA C26 C CH3 0.000 -11.301 -1.426 2.600
DSA H263 H H 0.000 -12.142 -2.068 2.559
DSA H262 H H 0.000 -10.574 -1.751 1.901
DSA H261 H H 0.000 -10.887 -1.448 3.574
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
DSA O14 n/a C14 START
DSA C14 O14 C2 .
DSA O15 C14 C15 .
DSA C15 O15 H151 .
DSA H153 C15 . .
DSA H152 C15 . .
DSA H151 C15 . .
DSA C2 C14 C3 .
DSA N1 C2 C5 .
DSA H1 N1 . .
DSA C5 N1 C6 .
DSA C6 C5 O6 .
DSA O6 C6 H6 .
DSA H6 O6 . .
DSA C3 C2 C4 .
DSA H3 C3 . .
DSA C4 C3 C9 .
DSA C9 C4 C10 .
DSA C10 C9 C11 .
DSA H10 C10 . .
DSA C13 C10 H131 .
DSA H133 C13 . .
DSA H132 C13 . .
DSA H131 C13 . .
DSA C11 C10 N12 .
DSA H111 C11 . .
DSA H112 C11 . .
DSA N12 C11 C16 .
DSA C8 N12 C7 .
DSA C7 C8 H7 .
DSA H7 C7 . .
DSA C16 N12 C18 .
DSA O16 C16 . .
DSA C18 C16 C19 .
DSA N17 C18 C21 .
DSA H17 N17 . .
DSA C21 N17 . .
DSA C19 C18 C20 .
DSA H19 C19 . .
DSA C20 C19 C25 .
DSA C25 C20 C24 .
DSA H25 C25 . .
DSA C24 C25 C23 .
DSA O24 C24 C28 .
DSA C28 O24 H281 .
DSA H283 C28 . .
DSA H282 C28 . .
DSA H281 C28 . .
DSA C23 C24 C22 .
DSA O23 C23 C27 .
DSA C27 O23 H271 .
DSA H273 C27 . .
DSA H272 C27 . .
DSA H271 C27 . .
DSA C22 C23 O22 .
DSA O22 C22 C26 .
DSA C26 O22 H261 .
DSA H263 C26 . .
DSA H262 C26 . .
DSA H261 C26 . END
DSA C20 C21 . ADD
DSA C21 C22 . ADD
DSA C6 C7 . ADD
DSA C8 C9 . ADD
DSA C5 C4 . 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
DSA C20 C21 double 1.490 0.020
DSA C25 C20 single 1.390 0.020
DSA C20 C19 single 1.440 0.020
DSA C21 C22 single 1.490 0.020
DSA C21 N17 single 1.340 0.020
DSA C22 C23 double 1.487 0.020
DSA O22 C22 single 1.370 0.020
DSA C23 C24 single 1.487 0.020
DSA O23 C23 single 1.370 0.020
DSA C24 C25 double 1.390 0.020
DSA O24 C24 single 1.370 0.020
DSA H25 C25 single 1.083 0.020
DSA C19 C18 double 1.387 0.020
DSA C18 C16 single 1.490 0.020
DSA N17 C18 single 1.340 0.020
DSA H19 C19 single 1.083 0.020
DSA C16 N12 single 1.330 0.020
DSA O16 C16 double 1.220 0.020
DSA C6 C7 single 1.390 0.020
DSA C6 C5 double 1.490 0.020
DSA O6 C6 single 1.362 0.020
DSA C7 C8 double 1.390 0.020
DSA H7 C7 single 1.083 0.020
DSA C8 C9 single 1.487 0.020
DSA C8 N12 single 1.400 0.020
DSA C11 C10 single 1.524 0.020
DSA N12 C11 single 1.455 0.020
DSA H111 C11 single 1.092 0.020
DSA H112 C11 single 1.092 0.020
DSA C13 C10 single 1.524 0.020
DSA C10 C9 single 1.480 0.020
DSA H10 C10 single 1.099 0.020
DSA H131 C13 single 1.059 0.020
DSA H132 C13 single 1.059 0.020
DSA H133 C13 single 1.059 0.020
DSA C9 C4 double 1.490 0.020
DSA C26 O22 single 1.426 0.020
DSA H261 C26 single 1.059 0.020
DSA H262 C26 single 1.059 0.020
DSA H263 C26 single 1.059 0.020
DSA C27 O23 single 1.426 0.020
DSA H271 C27 single 1.059 0.020
DSA H272 C27 single 1.059 0.020
DSA H273 C27 single 1.059 0.020
DSA C5 C4 single 1.490 0.020
DSA C5 N1 single 1.340 0.020
DSA C4 C3 single 1.440 0.020
DSA C3 C2 double 1.387 0.020
DSA H3 C3 single 1.083 0.020
DSA C2 C14 single 1.490 0.020
DSA N1 C2 single 1.340 0.020
DSA O15 C14 deloc 1.454 0.020
DSA C14 O14 deloc 1.220 0.020
DSA C28 O24 single 1.426 0.020
DSA H281 C28 single 1.059 0.020
DSA H282 C28 single 1.059 0.020
DSA H283 C28 single 1.059 0.020
DSA C15 O15 single 1.426 0.020
DSA H151 C15 single 1.059 0.020
DSA H152 C15 single 1.059 0.020
DSA H153 C15 single 1.059 0.020
DSA H17 N17 single 1.040 0.020
DSA H1 N1 single 1.040 0.020
DSA H6 O6 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
DSA O14 C14 O15 119.000 3.000
DSA O14 C14 C2 120.500 3.000
DSA O15 C14 C2 120.000 3.000
DSA C14 O15 C15 120.000 3.000
DSA O15 C15 H153 109.470 3.000
DSA O15 C15 H152 109.470 3.000
DSA O15 C15 H151 109.470 3.000
DSA H153 C15 H152 109.470 3.000
DSA H153 C15 H151 109.470 3.000
DSA H152 C15 H151 109.470 3.000
DSA C14 C2 N1 126.000 3.000
DSA C14 C2 C3 126.000 3.000
DSA N1 C2 C3 108.000 3.000
DSA C2 N1 H1 126.000 3.000
DSA C2 N1 C5 108.000 3.000
DSA H1 N1 C5 126.000 3.000
DSA N1 C5 C6 132.000 3.000
DSA N1 C5 C4 108.000 3.000
DSA C6 C5 C4 120.000 3.000
DSA C5 C6 O6 120.000 3.000
DSA C5 C6 C7 120.000 3.000
DSA O6 C6 C7 120.000 3.000
DSA C6 O6 H6 109.470 3.000
DSA C2 C3 H3 126.000 3.000
DSA C2 C3 C4 108.000 3.000
DSA H3 C3 C4 108.000 3.000
DSA C3 C4 C9 132.000 3.000
DSA C3 C4 C5 120.000 3.000
DSA C9 C4 C5 120.000 3.000
DSA C4 C9 C10 120.000 3.000
DSA C4 C9 C8 120.000 3.000
DSA C10 C9 C8 120.000 3.000
DSA C9 C10 H10 109.470 3.000
DSA C9 C10 C13 109.470 3.000
DSA C9 C10 C11 109.470 3.000
DSA H10 C10 C13 108.340 3.000
DSA H10 C10 C11 108.340 3.000
DSA C13 C10 C11 111.000 3.000
DSA C10 C13 H133 109.470 3.000
DSA C10 C13 H132 109.470 3.000
DSA C10 C13 H131 109.470 3.000
DSA H133 C13 H132 109.470 3.000
DSA H133 C13 H131 109.470 3.000
DSA H132 C13 H131 109.470 3.000
DSA C10 C11 H111 109.470 3.000
DSA C10 C11 H112 109.470 3.000
DSA C10 C11 N12 105.000 3.000
DSA H111 C11 H112 107.900 3.000
DSA H111 C11 N12 109.470 3.000
DSA H112 C11 N12 109.470 3.000
DSA C11 N12 C8 120.000 3.000
DSA C11 N12 C16 127.000 3.000
DSA C8 N12 C16 120.000 3.000
DSA N12 C8 C7 120.000 3.000
DSA N12 C8 C9 120.000 3.000
DSA C7 C8 C9 120.000 3.000
DSA C8 C7 H7 120.000 3.000
DSA C8 C7 C6 120.000 3.000
DSA H7 C7 C6 120.000 3.000
DSA N12 C16 O16 123.000 3.000
DSA N12 C16 C18 120.000 3.000
DSA O16 C16 C18 120.500 3.000
DSA C16 C18 N17 126.000 3.000
DSA C16 C18 C19 126.000 3.000
DSA N17 C18 C19 108.000 3.000
DSA C18 N17 H17 126.000 3.000
DSA C18 N17 C21 108.000 3.000
DSA H17 N17 C21 126.000 3.000
DSA N17 C21 C20 108.000 3.000
DSA N17 C21 C22 132.000 3.000
DSA C20 C21 C22 120.000 3.000
DSA C18 C19 H19 126.000 3.000
DSA C18 C19 C20 108.000 3.000
DSA H19 C19 C20 108.000 3.000
DSA C19 C20 C25 126.000 3.000
DSA C19 C20 C21 120.000 3.000
DSA C25 C20 C21 120.000 3.000
DSA C20 C25 H25 120.000 3.000
DSA C20 C25 C24 120.000 3.000
DSA H25 C25 C24 120.000 3.000
DSA C25 C24 O24 120.000 3.000
DSA C25 C24 C23 120.000 3.000
DSA O24 C24 C23 120.000 3.000
DSA C24 O24 C28 120.000 3.000
DSA O24 C28 H283 109.470 3.000
DSA O24 C28 H282 109.470 3.000
DSA O24 C28 H281 109.470 3.000
DSA H283 C28 H282 109.470 3.000
DSA H283 C28 H281 109.470 3.000
DSA H282 C28 H281 109.470 3.000
DSA C24 C23 O23 120.000 3.000
DSA C24 C23 C22 120.000 3.000
DSA O23 C23 C22 120.000 3.000
DSA C23 O23 C27 120.000 3.000
DSA O23 C27 H273 109.470 3.000
DSA O23 C27 H272 109.470 3.000
DSA O23 C27 H271 109.470 3.000
DSA H273 C27 H272 109.470 3.000
DSA H273 C27 H271 109.470 3.000
DSA H272 C27 H271 109.470 3.000
DSA C23 C22 O22 120.000 3.000
DSA C23 C22 C21 120.000 3.000
DSA O22 C22 C21 120.000 3.000
DSA C22 O22 C26 120.000 3.000
DSA O22 C26 H263 109.470 3.000
DSA O22 C26 H262 109.470 3.000
DSA O22 C26 H261 109.470 3.000
DSA H263 C26 H262 109.470 3.000
DSA H263 C26 H261 109.470 3.000
DSA H262 C26 H261 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
DSA var_1 O14 C14 O15 C15 -0.029 20.000 1
DSA var_2 C14 O15 C15 H151 -179.976 20.000 1
DSA var_3 O14 C14 C2 C3 -0.212 20.000 1
DSA CONST_1 C14 C2 N1 C5 180.000 0.000 0
DSA CONST_2 C2 N1 C5 C6 180.000 0.000 0
DSA CONST_3 N1 C5 C4 C3 0.000 0.000 0
DSA CONST_4 N1 C5 C6 O6 0.000 0.000 0
DSA CONST_5 C5 C6 C7 C8 0.000 0.000 0
DSA var_4 C5 C6 O6 H6 90.050 20.000 1
DSA CONST_6 C14 C2 C3 C4 180.000 0.000 0
DSA CONST_7 C2 C3 C4 C9 180.000 0.000 0
DSA CONST_8 C3 C4 C9 C10 0.000 0.000 0
DSA var_5 C4 C9 C10 C11 180.000 20.000 1
DSA var_6 C9 C10 C13 H131 176.653 20.000 3
DSA var_7 C9 C10 C11 N12 0.000 20.000 3
DSA var_8 C10 C11 N12 C16 180.000 20.000 1
DSA var_9 C11 N12 C8 C7 180.000 20.000 1
DSA CONST_9 N12 C8 C9 C4 180.000 0.000 0
DSA CONST_10 N12 C8 C7 C6 180.000 0.000 0
DSA CONST_11 C11 N12 C16 C18 0.000 0.000 0
DSA var_10 N12 C16 C18 C19 -174.513 20.000 1
DSA CONST_12 C16 C18 N17 C21 180.000 0.000 0
DSA CONST_13 C18 N17 C21 C20 0.000 0.000 0
DSA CONST_14 N17 C21 C22 C23 180.000 0.000 0
DSA CONST_15 C16 C18 C19 C20 180.000 0.000 0
DSA CONST_16 C18 C19 C20 C25 180.000 0.000 0
DSA CONST_17 C19 C20 C21 N17 0.000 0.000 0
DSA CONST_18 C19 C20 C25 C24 180.000 0.000 0
DSA CONST_19 C20 C25 C24 C23 0.000 0.000 0
DSA var_11 C25 C24 O24 C28 -0.024 20.000 1
DSA var_12 C24 O24 C28 H281 179.992 20.000 1
DSA CONST_20 C25 C24 C23 C22 0.000 0.000 0
DSA var_13 C24 C23 O23 C27 -85.233 20.000 1
DSA var_14 C23 O23 C27 H271 175.134 20.000 1
DSA CONST_21 C24 C23 C22 O22 180.000 0.000 0
DSA var_15 C23 C22 O22 C26 94.911 20.000 1
DSA var_16 C22 O22 C26 H261 -175.025 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
DSA chir_01 C10 C11 C13 C9 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
DSA plan-1 C20 0.020
DSA plan-1 C21 0.020
DSA plan-1 C25 0.020
DSA plan-1 C19 0.020
DSA plan-1 C18 0.020
DSA plan-1 N17 0.020
DSA plan-1 C22 0.020
DSA plan-1 C23 0.020
DSA plan-1 O22 0.020
DSA plan-1 C24 0.020
DSA plan-1 O23 0.020
DSA plan-1 O24 0.020
DSA plan-1 H25 0.020
DSA plan-1 C16 0.020
DSA plan-1 H19 0.020
DSA plan-1 H17 0.020
DSA plan-2 C16 0.020
DSA plan-2 C18 0.020
DSA plan-2 N12 0.020
DSA plan-2 O16 0.020
DSA plan-3 C6 0.020
DSA plan-3 C7 0.020
DSA plan-3 C5 0.020
DSA plan-3 O6 0.020
DSA plan-3 C8 0.020
DSA plan-3 C9 0.020
DSA plan-3 H7 0.020
DSA plan-3 N12 0.020
DSA plan-3 C10 0.020
DSA plan-3 C4 0.020
DSA plan-3 N1 0.020
DSA plan-3 C3 0.020
DSA plan-3 C2 0.020
DSA plan-3 H3 0.020
DSA plan-3 C14 0.020
DSA plan-3 H1 0.020
DSA plan-4 C14 0.020
DSA plan-4 C2 0.020
DSA plan-4 O15 0.020
DSA plan-4 O14 0.020
DSA plan-5 N12 0.020
DSA plan-5 C16 0.020
DSA plan-5 C8 0.020
DSA plan-5 C11 0.020
# ------------------------------------------------------
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