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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
2DM 2DM '2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPY' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DM
#
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
2DM OP2 O OP -0.666 0.000 0.000 0.000
2DM P P P 0.000 -0.579 -1.382 0.208
2DM OP3 O OP -0.666 -1.005 -1.795 -1.184
2DM OP1 O OP -0.666 0.330 -2.363 0.916
2DM "O1'" O O2 0.000 -1.990 -1.103 0.944
2DM "C1'" C CH2 0.000 -2.898 -0.190 0.336
2DM "H1'1" H H 0.000 -3.161 -0.554 -0.660
2DM "H1'2" H H 0.000 -2.421 0.789 0.250
2DM "C2'" C CH1 0.000 -4.159 -0.071 1.185
2DM "H2'" H H 0.000 -4.627 -1.059 1.288
2DM "O3'" O OH1 0.000 -3.796 0.425 2.476
2DM "HO3'" H H 0.000 -4.594 0.559 3.005
2DM "C3'" C CH2 0.000 -5.154 0.904 0.570
2DM "H3'1" H H 0.000 -5.427 0.568 -0.433
2DM "H3'2" H H 0.000 -4.707 1.898 0.510
2DM "O4'" O O2 0.000 -6.317 0.953 1.387
2DM "C4'" C CH2 0.000 -7.278 1.863 0.873
2DM "H4'1" H H 0.000 -7.576 1.553 -0.131
2DM "H4'2" H H 0.000 -6.847 2.865 0.830
2DM C1 C CR6 0.000 -8.476 1.872 1.771
2DM C11 C CR66 0.000 -8.586 2.751 2.858
2DM C10 C CR16 0.000 -7.573 3.672 3.159
2DM H10 H H 0.000 -6.683 3.710 2.543
2DM C9 C CR16 0.000 -7.697 4.541 4.246
2DM H9 H H 0.000 -6.902 5.244 4.461
2DM C14 C CR66 0.000 -8.837 4.514 5.060
2DM C8 C CR16 0.000 -8.977 5.380 6.154
2DM H8 H H 0.000 -8.190 6.088 6.381
2DM C7 C CR16 0.000 -10.119 5.336 6.951
2DM H7 H H 0.000 -10.215 6.010 7.794
2DM C6 C CR16 0.000 -11.138 4.429 6.668
2DM H6 H H 0.000 -12.023 4.403 7.292
2DM C13 C CR66 0.000 -11.028 3.549 5.580
2DM C16 C CR66 0.000 -9.870 3.591 4.771
2DM C15 C CR66 0.000 -9.744 2.709 3.668
2DM C5 C CR16 0.000 -12.042 2.629 5.279
2DM H5 H H 0.000 -12.931 2.592 5.896
2DM C4 C CR16 0.000 -11.918 1.760 4.193
2DM H4 H H 0.000 -12.712 1.057 3.977
2DM C12 C CR66 0.000 -10.777 1.788 3.380
2DM C3 C CR16 0.000 -10.637 0.920 2.286
2DM H3 H H 0.000 -11.424 0.211 2.060
2DM C2 C CR16 0.000 -9.494 0.964 1.488
2DM H2 H H 0.000 -9.398 0.290 0.646
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
2DM OP2 n/a P START
2DM P OP2 "O1'" .
2DM OP3 P . .
2DM OP1 P . .
2DM "O1'" P "C1'" .
2DM "C1'" "O1'" "C2'" .
2DM "H1'1" "C1'" . .
2DM "H1'2" "C1'" . .
2DM "C2'" "C1'" "C3'" .
2DM "H2'" "C2'" . .
2DM "O3'" "C2'" "HO3'" .
2DM "HO3'" "O3'" . .
2DM "C3'" "C2'" "O4'" .
2DM "H3'1" "C3'" . .
2DM "H3'2" "C3'" . .
2DM "O4'" "C3'" "C4'" .
2DM "C4'" "O4'" C1 .
2DM "H4'1" "C4'" . .
2DM "H4'2" "C4'" . .
2DM C1 "C4'" C11 .
2DM C11 C1 C10 .
2DM C10 C11 C9 .
2DM H10 C10 . .
2DM C9 C10 C14 .
2DM H9 C9 . .
2DM C14 C9 C8 .
2DM C8 C14 C7 .
2DM H8 C8 . .
2DM C7 C8 C6 .
2DM H7 C7 . .
2DM C6 C7 C13 .
2DM H6 C6 . .
2DM C13 C6 C5 .
2DM C16 C13 C15 .
2DM C15 C16 . .
2DM C5 C13 C4 .
2DM H5 C5 . .
2DM C4 C5 C12 .
2DM H4 C4 . .
2DM C12 C4 C3 .
2DM C3 C12 C2 .
2DM H3 C3 . .
2DM C2 C3 H2 .
2DM H2 C2 . END
2DM C1 C2 . ADD
2DM C11 C15 . ADD
2DM C15 C12 . ADD
2DM C16 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
2DM OP1 P deloc 1.510 0.020
2DM P OP2 deloc 1.510 0.020
2DM "O1'" P single 1.610 0.020
2DM OP3 P deloc 1.510 0.020
2DM "C1'" "O1'" single 1.426 0.020
2DM "O3'" "C2'" single 1.432 0.020
2DM "HO3'" "O3'" single 0.967 0.020
2DM "C2'" "C1'" single 1.524 0.020
2DM "H1'1" "C1'" single 1.092 0.020
2DM "H1'2" "C1'" single 1.092 0.020
2DM "C3'" "C2'" single 1.524 0.020
2DM "H2'" "C2'" single 1.099 0.020
2DM "O4'" "C3'" single 1.426 0.020
2DM "H3'1" "C3'" single 1.092 0.020
2DM "H3'2" "C3'" single 1.092 0.020
2DM "C4'" "O4'" single 1.426 0.020
2DM C1 "C4'" single 1.511 0.020
2DM "H4'1" "C4'" single 1.092 0.020
2DM "H4'2" "C4'" single 1.092 0.020
2DM C1 C2 double 1.390 0.020
2DM C11 C1 single 1.490 0.020
2DM C2 C3 single 1.390 0.020
2DM H2 C2 single 1.083 0.020
2DM C11 C15 double 1.490 0.020
2DM C10 C11 single 1.390 0.020
2DM C15 C12 single 1.490 0.020
2DM C15 C16 single 1.490 0.020
2DM C3 C12 double 1.390 0.020
2DM H3 C3 single 1.083 0.020
2DM C12 C4 single 1.390 0.020
2DM C16 C14 double 1.490 0.020
2DM C16 C13 single 1.490 0.020
2DM C4 C5 double 1.390 0.020
2DM C5 C13 single 1.390 0.020
2DM H5 C5 single 1.083 0.020
2DM H4 C4 single 1.083 0.020
2DM C9 C10 double 1.390 0.020
2DM H10 C10 single 1.083 0.020
2DM C14 C9 single 1.390 0.020
2DM C8 C14 single 1.390 0.020
2DM H9 C9 single 1.083 0.020
2DM C7 C8 double 1.390 0.020
2DM H8 C8 single 1.083 0.020
2DM C6 C7 single 1.390 0.020
2DM H7 C7 single 1.083 0.020
2DM C13 C6 double 1.390 0.020
2DM H6 C6 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
2DM OP2 P OP3 119.900 3.000
2DM OP2 P OP1 119.900 3.000
2DM OP2 P "O1'" 108.200 3.000
2DM OP3 P OP1 119.900 3.000
2DM OP3 P "O1'" 108.200 3.000
2DM OP1 P "O1'" 108.200 3.000
2DM P "O1'" "C1'" 120.500 3.000
2DM "O1'" "C1'" "H1'1" 109.470 3.000
2DM "O1'" "C1'" "H1'2" 109.470 3.000
2DM "O1'" "C1'" "C2'" 109.470 3.000
2DM "H1'1" "C1'" "H1'2" 107.900 3.000
2DM "H1'1" "C1'" "C2'" 109.470 3.000
2DM "H1'2" "C1'" "C2'" 109.470 3.000
2DM "C1'" "C2'" "H2'" 108.340 3.000
2DM "C1'" "C2'" "O3'" 109.470 3.000
2DM "C1'" "C2'" "C3'" 109.470 3.000
2DM "H2'" "C2'" "O3'" 109.470 3.000
2DM "H2'" "C2'" "C3'" 108.340 3.000
2DM "O3'" "C2'" "C3'" 109.470 3.000
2DM "C2'" "O3'" "HO3'" 109.470 3.000
2DM "C2'" "C3'" "H3'1" 109.470 3.000
2DM "C2'" "C3'" "H3'2" 109.470 3.000
2DM "C2'" "C3'" "O4'" 109.470 3.000
2DM "H3'1" "C3'" "H3'2" 107.900 3.000
2DM "H3'1" "C3'" "O4'" 109.470 3.000
2DM "H3'2" "C3'" "O4'" 109.470 3.000
2DM "C3'" "O4'" "C4'" 111.800 3.000
2DM "O4'" "C4'" "H4'1" 109.470 3.000
2DM "O4'" "C4'" "H4'2" 109.470 3.000
2DM "O4'" "C4'" C1 109.470 3.000
2DM "H4'1" "C4'" "H4'2" 107.900 3.000
2DM "H4'1" "C4'" C1 109.470 3.000
2DM "H4'2" "C4'" C1 109.470 3.000
2DM "C4'" C1 C11 120.000 3.000
2DM "C4'" C1 C2 120.000 3.000
2DM C11 C1 C2 120.000 3.000
2DM C1 C11 C10 120.000 3.000
2DM C1 C11 C15 120.000 3.000
2DM C10 C11 C15 120.000 3.000
2DM C11 C10 H10 120.000 3.000
2DM C11 C10 C9 120.000 3.000
2DM H10 C10 C9 120.000 3.000
2DM C10 C9 H9 120.000 3.000
2DM C10 C9 C14 120.000 3.000
2DM H9 C9 C14 120.000 3.000
2DM C9 C14 C8 120.000 3.000
2DM C9 C14 C16 120.000 3.000
2DM C8 C14 C16 120.000 3.000
2DM C14 C8 H8 120.000 3.000
2DM C14 C8 C7 120.000 3.000
2DM H8 C8 C7 120.000 3.000
2DM C8 C7 H7 120.000 3.000
2DM C8 C7 C6 120.000 3.000
2DM H7 C7 C6 120.000 3.000
2DM C7 C6 H6 120.000 3.000
2DM C7 C6 C13 120.000 3.000
2DM H6 C6 C13 120.000 3.000
2DM C6 C13 C16 120.000 3.000
2DM C6 C13 C5 120.000 3.000
2DM C16 C13 C5 120.000 3.000
2DM C13 C16 C15 120.000 3.000
2DM C13 C16 C14 120.000 3.000
2DM C15 C16 C14 120.000 3.000
2DM C16 C15 C11 120.000 3.000
2DM C16 C15 C12 120.000 3.000
2DM C11 C15 C12 120.000 3.000
2DM C13 C5 H5 120.000 3.000
2DM C13 C5 C4 120.000 3.000
2DM H5 C5 C4 120.000 3.000
2DM C5 C4 H4 120.000 3.000
2DM C5 C4 C12 120.000 3.000
2DM H4 C4 C12 120.000 3.000
2DM C4 C12 C3 120.000 3.000
2DM C4 C12 C15 120.000 3.000
2DM C3 C12 C15 120.000 3.000
2DM C12 C3 H3 120.000 3.000
2DM C12 C3 C2 120.000 3.000
2DM H3 C3 C2 120.000 3.000
2DM C3 C2 H2 120.000 3.000
2DM C3 C2 C1 120.000 3.000
2DM H2 C2 C1 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
2DM var_1 OP2 P "O1'" "C1'" 53.091 20.000 1
2DM var_2 P "O1'" "C1'" "C2'" 179.999 20.000 1
2DM var_3 "O1'" "C1'" "C2'" "C3'" 179.742 20.000 3
2DM var_4 "C1'" "C2'" "O3'" "HO3'" 176.338 20.000 1
2DM var_5 "C1'" "C2'" "C3'" "O4'" 178.804 20.000 3
2DM var_6 "C2'" "C3'" "O4'" "C4'" 179.147 20.000 1
2DM var_7 "C3'" "O4'" "C4'" C1 179.962 20.000 1
2DM var_8 "O4'" "C4'" C1 C11 89.988 20.000 2
2DM CONST_1 "C4'" C1 C2 C3 180.000 0.000 0
2DM CONST_2 "C4'" C1 C11 C10 0.000 0.000 0
2DM CONST_3 C1 C11 C15 C16 180.000 0.000 0
2DM CONST_4 C1 C11 C10 C9 180.000 0.000 0
2DM CONST_5 C11 C10 C9 C14 0.000 0.000 0
2DM CONST_6 C10 C9 C14 C8 180.000 0.000 0
2DM CONST_7 C9 C14 C8 C7 180.000 0.000 0
2DM CONST_8 C14 C8 C7 C6 0.000 0.000 0
2DM CONST_9 C8 C7 C6 C13 0.000 0.000 0
2DM CONST_10 C7 C6 C13 C5 180.000 0.000 0
2DM CONST_11 C6 C13 C16 C15 180.000 0.000 0
2DM CONST_12 C13 C16 C14 C9 180.000 0.000 0
2DM CONST_13 C13 C16 C15 C11 180.000 0.000 0
2DM CONST_14 C16 C15 C12 C4 0.000 0.000 0
2DM CONST_15 C6 C13 C5 C4 180.000 0.000 0
2DM CONST_16 C13 C5 C4 C12 0.000 0.000 0
2DM CONST_17 C5 C4 C12 C3 180.000 0.000 0
2DM CONST_18 C4 C12 C3 C2 180.000 0.000 0
2DM CONST_19 C12 C3 C2 C1 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
2DM chir_01 "C2'" "O3'" "C1'" "C3'" 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
2DM plan-1 C1 0.020
2DM plan-1 "C4'" 0.020
2DM plan-1 C2 0.020
2DM plan-1 C11 0.020
2DM plan-1 C3 0.020
2DM plan-1 H2 0.020
2DM plan-1 C15 0.020
2DM plan-1 C10 0.020
2DM plan-1 C9 0.020
2DM plan-1 C12 0.020
2DM plan-1 C16 0.020
2DM plan-1 C5 0.020
2DM plan-1 C4 0.020
2DM plan-1 H3 0.020
2DM plan-1 C14 0.020
2DM plan-1 C13 0.020
2DM plan-1 C8 0.020
2DM plan-1 C7 0.020
2DM plan-1 C6 0.020
2DM plan-1 H5 0.020
2DM plan-1 H4 0.020
2DM plan-1 H10 0.020
2DM plan-1 H9 0.020
2DM plan-1 H8 0.020
2DM plan-1 H7 0.020
2DM plan-1 H6 0.020
# ------------------------------------------------------
|
