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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
MSD MSD '1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-P' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSD
#
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
MSD N43 N NS 0.000 0.000 0.000 0.000
MSD C42 C CSP 0.000 -1.121 0.130 0.136
MSD C2 C CR6 0.000 -2.533 0.293 0.308
MSD C7 C CR16 0.000 -3.088 0.384 1.593
MSD HC7 H H 0.000 -2.459 0.333 2.473
MSD C6 C CR16 0.000 -4.443 0.540 1.710
MSD HC6 H H 0.000 -4.903 0.614 2.687
MSD C5 C CR6 0.000 -5.225 0.603 0.559
MSD N4 N NRD6 0.000 -4.677 0.509 -0.643
MSD C3 C CR16 0.000 -3.377 0.364 -0.800
MSD HC3 H H 0.000 -2.961 0.299 -1.798
MSD N8 N NH1 0.000 -6.602 0.762 0.673
MSD HN8 H H 0.000 -7.016 0.943 1.576
MSD C9 C C 0.000 -7.383 0.674 -0.421
MSD S10 S S1 0.000 -6.700 0.236 -1.927
MSD N11 N NH1 0.000 -8.701 0.933 -0.328
MSD H11N H H 0.000 -9.104 1.192 0.561
MSD C12 C CH1 0.000 -9.551 0.840 -1.517
MSD H12C H H 0.000 -9.071 0.482 -2.439
MSD C14 C CH1 0.000 -11.016 0.448 -1.311
MSD H14C H H 0.000 -11.478 -0.163 -2.099
MSD C13 C CH2 0.000 -10.655 1.887 -1.682
MSD H132 H H 0.000 -10.497 2.699 -0.970
MSD H131 H H 0.000 -10.631 2.286 -2.698
MSD C15 C CR6 0.000 -11.474 0.187 0.100
MSD C21 C CR6 0.000 -10.801 -0.731 0.888
MSD O22 O OH1 0.000 -9.732 -1.401 0.392
MSD H22O H H 0.000 -10.025 -2.249 0.031
MSD C20 C CR6 0.000 -11.237 -0.968 2.204
MSD C23 C C 0.000 -10.538 -1.941 3.047
MSD C25 C CH3 0.000 -11.009 -2.192 4.457
MSD H253 H H 0.000 -10.960 -1.291 5.013
MSD H252 H H 0.000 -12.009 -2.541 4.440
MSD H251 H H 0.000 -10.389 -2.921 4.913
MSD O24 O O 0.000 -9.581 -2.544 2.610
MSD C19 C CR16 0.000 -12.344 -0.269 2.704
MSD H19C H H 0.000 -12.685 -0.448 3.716
MSD C18 C CR16 0.000 -12.993 0.637 1.917
MSD H18C H H 0.000 -13.847 1.176 2.308
MSD C16 C CR6 0.000 -12.564 0.873 0.615
MSD O41 O O2 0.000 -13.219 1.775 -0.159
MSD C44 C CH3 0.000 -14.282 2.305 0.636
MSD H443 H H 0.000 -14.930 1.520 0.928
MSD H442 H H 0.000 -13.881 2.770 1.499
MSD H441 H H 0.000 -14.824 3.018 0.071
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
MSD N43 n/a C42 START
MSD C42 N43 C2 .
MSD C2 C42 C7 .
MSD C7 C2 C6 .
MSD HC7 C7 . .
MSD C6 C7 C5 .
MSD HC6 C6 . .
MSD C5 C6 N8 .
MSD N4 C5 C3 .
MSD C3 N4 HC3 .
MSD HC3 C3 . .
MSD N8 C5 C9 .
MSD HN8 N8 . .
MSD C9 N8 N11 .
MSD S10 C9 . .
MSD N11 C9 C12 .
MSD H11N N11 . .
MSD C12 N11 C14 .
MSD H12C C12 . .
MSD C14 C12 C15 .
MSD H14C C14 . .
MSD C13 C14 H131 .
MSD H132 C13 . .
MSD H131 C13 . .
MSD C15 C14 C21 .
MSD C21 C15 C20 .
MSD O22 C21 H22O .
MSD H22O O22 . .
MSD C20 C21 C19 .
MSD C23 C20 O24 .
MSD C25 C23 H251 .
MSD H253 C25 . .
MSD H252 C25 . .
MSD H251 C25 . .
MSD O24 C23 . .
MSD C19 C20 C18 .
MSD H19C C19 . .
MSD C18 C19 C16 .
MSD H18C C18 . .
MSD C16 C18 O41 .
MSD O41 C16 C44 .
MSD C44 O41 H441 .
MSD H443 C44 . .
MSD H442 C44 . .
MSD H441 C44 . END
MSD C2 C3 . ADD
MSD C12 C13 . ADD
MSD C15 C16 . 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
MSD C2 C3 double 1.390 0.020
MSD C7 C2 single 1.390 0.020
MSD C2 C42 single 1.285 0.020
MSD C3 N4 single 1.337 0.020
MSD HC3 C3 single 1.083 0.020
MSD N4 C5 double 1.350 0.020
MSD C5 C6 single 1.390 0.020
MSD N8 C5 single 1.350 0.020
MSD C6 C7 double 1.390 0.020
MSD HC6 C6 single 1.083 0.020
MSD HC7 C7 single 1.083 0.020
MSD C9 N8 single 1.330 0.020
MSD HN8 N8 single 1.010 0.020
MSD S10 C9 double 1.565 0.020
MSD N11 C9 single 1.330 0.020
MSD C12 N11 single 1.450 0.020
MSD H11N N11 single 1.010 0.020
MSD C12 C13 single 1.524 0.020
MSD C14 C12 single 1.524 0.020
MSD H12C C12 single 1.099 0.020
MSD C13 C14 single 1.524 0.020
MSD H131 C13 single 1.092 0.020
MSD H132 C13 single 1.092 0.020
MSD C15 C14 single 1.480 0.020
MSD H14C C14 single 1.099 0.020
MSD C15 C16 double 1.487 0.020
MSD C21 C15 single 1.487 0.020
MSD C16 C18 single 1.390 0.020
MSD O41 C16 single 1.370 0.020
MSD C18 C19 double 1.390 0.020
MSD H18C C18 single 1.083 0.020
MSD C19 C20 single 1.390 0.020
MSD H19C C19 single 1.083 0.020
MSD C20 C21 double 1.487 0.020
MSD C23 C20 single 1.500 0.020
MSD O22 C21 single 1.362 0.020
MSD H22O O22 single 0.967 0.020
MSD O24 C23 double 1.220 0.020
MSD C25 C23 single 1.500 0.020
MSD H251 C25 single 1.059 0.020
MSD H252 C25 single 1.059 0.020
MSD H253 C25 single 1.059 0.020
MSD C44 O41 single 1.426 0.020
MSD C42 N43 triple 1.158 0.020
MSD H441 C44 single 1.059 0.020
MSD H442 C44 single 1.059 0.020
MSD H443 C44 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
MSD N43 C42 C2 180.000 3.000
MSD C42 C2 C7 120.000 3.000
MSD C42 C2 C3 120.000 3.000
MSD C7 C2 C3 120.000 3.000
MSD C2 C7 HC7 120.000 3.000
MSD C2 C7 C6 120.000 3.000
MSD HC7 C7 C6 120.000 3.000
MSD C7 C6 HC6 120.000 3.000
MSD C7 C6 C5 120.000 3.000
MSD HC6 C6 C5 120.000 3.000
MSD C6 C5 N4 120.000 3.000
MSD C6 C5 N8 120.000 3.000
MSD N4 C5 N8 120.000 3.000
MSD C5 N4 C3 120.000 3.000
MSD N4 C3 HC3 120.000 3.000
MSD N4 C3 C2 120.000 3.000
MSD HC3 C3 C2 120.000 3.000
MSD C5 N8 HN8 120.000 3.000
MSD C5 N8 C9 120.000 3.000
MSD HN8 N8 C9 120.000 3.000
MSD N8 C9 S10 120.000 3.000
MSD N8 C9 N11 120.000 3.000
MSD S10 C9 N11 120.000 3.000
MSD C9 N11 H11N 120.000 3.000
MSD C9 N11 C12 121.500 3.000
MSD H11N N11 C12 118.500 3.000
MSD N11 C12 H12C 108.550 3.000
MSD N11 C12 C14 110.000 3.000
MSD N11 C12 C13 110.000 3.000
MSD H12C C12 C14 108.340 3.000
MSD H12C C12 C13 108.340 3.000
MSD C14 C12 C13 60.000 3.000
MSD C12 C14 H14C 108.340 3.000
MSD C12 C14 C13 60.000 3.000
MSD C12 C14 C15 109.470 3.000
MSD H14C C14 C13 108.340 3.000
MSD H14C C14 C15 109.470 3.000
MSD C13 C14 C15 109.470 3.000
MSD C14 C13 H132 109.470 3.000
MSD C14 C13 H131 109.470 3.000
MSD C14 C13 C12 60.000 3.000
MSD H132 C13 H131 107.900 3.000
MSD H132 C13 C12 109.470 3.000
MSD H131 C13 C12 109.470 3.000
MSD C14 C15 C21 120.000 3.000
MSD C14 C15 C16 120.000 3.000
MSD C21 C15 C16 120.000 3.000
MSD C15 C21 O22 120.000 3.000
MSD C15 C21 C20 120.000 3.000
MSD O22 C21 C20 120.000 3.000
MSD C21 O22 H22O 109.470 3.000
MSD C21 C20 C23 120.000 3.000
MSD C21 C20 C19 120.000 3.000
MSD C23 C20 C19 120.000 3.000
MSD C20 C23 C25 120.000 3.000
MSD C20 C23 O24 120.500 3.000
MSD C25 C23 O24 123.000 3.000
MSD C23 C25 H253 109.470 3.000
MSD C23 C25 H252 109.470 3.000
MSD C23 C25 H251 109.470 3.000
MSD H253 C25 H252 109.470 3.000
MSD H253 C25 H251 109.470 3.000
MSD H252 C25 H251 109.470 3.000
MSD C20 C19 H19C 120.000 3.000
MSD C20 C19 C18 120.000 3.000
MSD H19C C19 C18 120.000 3.000
MSD C19 C18 H18C 120.000 3.000
MSD C19 C18 C16 120.000 3.000
MSD H18C C18 C16 120.000 3.000
MSD C18 C16 O41 120.000 3.000
MSD C18 C16 C15 120.000 3.000
MSD O41 C16 C15 120.000 3.000
MSD C16 O41 C44 120.000 3.000
MSD O41 C44 H443 109.470 3.000
MSD O41 C44 H442 109.470 3.000
MSD O41 C44 H441 109.470 3.000
MSD H443 C44 H442 109.470 3.000
MSD H443 C44 H441 109.470 3.000
MSD H442 C44 H441 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
MSD var_1 N43 C42 C2 C7 169.602 20.000 1
MSD CONST_1 C42 C2 C3 N4 180.000 0.000 0
MSD CONST_2 C42 C2 C7 C6 180.000 0.000 0
MSD CONST_3 C2 C7 C6 C5 0.000 0.000 0
MSD CONST_4 C7 C6 C5 N8 180.000 0.000 0
MSD CONST_5 C6 C5 N4 C3 0.000 0.000 0
MSD CONST_6 C5 N4 C3 C2 0.000 0.000 0
MSD var_2 C6 C5 N8 C9 -172.583 20.000 1
MSD CONST_7 C5 N8 C9 N11 180.000 0.000 0
MSD CONST_8 N8 C9 N11 C12 180.000 0.000 0
MSD var_3 C9 N11 C12 C14 150.111 20.000 3
MSD var_4 N11 C12 C13 C14 -107.494 20.000 3
MSD var_5 N11 C12 C14 C15 -0.045 20.000 3
MSD var_6 C12 C14 C15 C21 -54.125 20.000 1
MSD CONST_9 C14 C15 C16 C18 180.000 0.000 0
MSD CONST_10 C14 C15 C21 C20 180.000 0.000 0
MSD var_7 C15 C21 O22 H22O -93.821 20.000 1
MSD CONST_11 C15 C21 C20 C19 0.000 0.000 0
MSD var_8 C21 C20 C23 O24 0.019 20.000 1
MSD var_9 C20 C23 C25 H251 -180.000 20.000 1
MSD CONST_12 C21 C20 C19 C18 0.000 0.000 0
MSD CONST_13 C20 C19 C18 C16 0.000 0.000 0
MSD CONST_14 C19 C18 C16 O41 180.000 0.000 0
MSD var_10 C18 C16 O41 C44 0.067 20.000 1
MSD var_11 C16 O41 C44 H441 179.979 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
MSD chir_01 C12 N11 C13 C14 positiv
MSD chir_02 C14 C12 C13 C15 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
MSD plan-1 C2 0.020
MSD plan-1 C3 0.020
MSD plan-1 C7 0.020
MSD plan-1 C42 0.020
MSD plan-1 N4 0.020
MSD plan-1 C5 0.020
MSD plan-1 C6 0.020
MSD plan-1 HC3 0.020
MSD plan-1 N8 0.020
MSD plan-1 HC6 0.020
MSD plan-1 HC7 0.020
MSD plan-1 HN8 0.020
MSD plan-2 N8 0.020
MSD plan-2 C5 0.020
MSD plan-2 C9 0.020
MSD plan-2 HN8 0.020
MSD plan-3 C9 0.020
MSD plan-3 N8 0.020
MSD plan-3 S10 0.020
MSD plan-3 N11 0.020
MSD plan-3 HN8 0.020
MSD plan-3 H11N 0.020
MSD plan-4 N11 0.020
MSD plan-4 C9 0.020
MSD plan-4 C12 0.020
MSD plan-4 H11N 0.020
MSD plan-5 C15 0.020
MSD plan-5 C14 0.020
MSD plan-5 C16 0.020
MSD plan-5 C21 0.020
MSD plan-5 C18 0.020
MSD plan-5 C19 0.020
MSD plan-5 C20 0.020
MSD plan-5 O41 0.020
MSD plan-5 H18C 0.020
MSD plan-5 H19C 0.020
MSD plan-5 C23 0.020
MSD plan-5 O22 0.020
MSD plan-6 C23 0.020
MSD plan-6 C20 0.020
MSD plan-6 O24 0.020
MSD plan-6 C25 0.020
# ------------------------------------------------------
|
