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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
SL2 SL2 '. ' non-polymer 63 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SL2
#
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
SL2 OC O O -0.500 0.000 0.000 0.000
SL2 C1 C C 0.000 0.386 -0.171 1.177
SL2 CA C C 0.000 1.650 0.323 1.699
SL2 CE C CT 0.000 2.906 0.544 0.901
SL2 CE1 C CH3 0.000 3.341 -0.701 0.117
SL2 H3CE H H 0.000 3.941 -0.411 -0.706
SL2 H2CE H H 0.000 3.899 -1.342 0.750
SL2 H1CE H H 0.000 2.484 -1.215 -0.236
SL2 CE2 C CH3 0.000 2.718 1.729 -0.061
SL2 H6CE H H 0.000 2.604 2.624 0.495
SL2 H5CE H H 0.000 3.566 1.814 -0.691
SL2 H4CE H H 0.000 1.855 1.572 -0.655
SL2 ND N NT 0.000 3.898 0.761 1.982
SL2 OR O OH1 0.000 5.000 1.606 1.617
SL2 HOR H H 0.000 5.678 1.556 2.301
SL2 CC C CT 0.000 3.207 1.163 3.227
SL2 CC2 C CH3 0.000 3.164 2.673 3.508
SL2 H6CC H H 0.000 4.047 2.965 4.017
SL2 H5CC H H 0.000 3.096 3.204 2.593
SL2 H4CC H H 0.000 2.321 2.900 4.108
SL2 CC1 C CH3 0.000 3.867 0.434 4.400
SL2 H3CC H H 0.000 3.644 -0.601 4.345
SL2 H2CC H H 0.000 4.917 0.570 4.357
SL2 H1CC H H 0.000 3.499 0.825 5.313
SL2 CB C C1 0.000 1.806 0.660 2.984
SL2 HCB H H 0.000 1.041 0.584 3.738
SL2 "O3'" O O2 -0.500 -0.224 -0.778 2.085
SL2 "C2'" C CH1 0.000 -1.533 -1.373 1.806
SL2 "H21'" H H 0.000 -1.444 -2.112 0.998
SL2 "C3'" C CH2 0.000 -2.521 -0.298 1.416
SL2 "H3'" H H 0.000 -2.464 -0.039 0.357
SL2 "H22'" H H 0.000 -2.414 0.608 2.017
SL2 "C4'" C CH1 0.000 -3.866 -0.947 1.710
SL2 "H4'" H H 0.000 -4.570 -0.183 2.068
SL2 "C5'" C CH2 0.000 -4.458 -1.655 0.501
SL2 "H51'" H H 0.000 -5.415 -2.106 0.771
SL2 "H52'" H H 0.000 -3.773 -2.434 0.159
SL2 "O5'" O O2 0.000 -4.656 -0.707 -0.537
SL2 PA P P 0.000 -5.278 -1.179 -1.953
SL2 O1A O OP -0.500 -5.437 -0.100 -2.959
SL2 O2A O OP -0.500 -6.539 -1.876 -1.599
SL2 O3A O O2 0.000 -4.292 -2.379 -2.402
SL2 PB P P 0.000 -2.727 -2.369 -2.807
SL2 O3B O OP -0.666 -2.479 -3.787 -3.270
SL2 O2B O OP -0.666 -2.710 -1.569 -4.091
SL2 O1B O OP -0.666 -1.797 -1.870 -1.723
SL2 "C1'" C CH1 0.000 -2.228 -1.997 3.007
SL2 "H1'" H H 0.000 -1.996 -1.401 3.901
SL2 "O4'" O O2 0.000 -3.641 -1.918 2.750
SL2 N9 N NR5 0.000 -1.852 -3.387 3.256
SL2 C8 C CR15 0.000 -2.424 -4.491 2.681
SL2 H8 H H 0.000 -3.234 -4.448 1.964
SL2 N7 N NRD5 0.000 -1.873 -5.611 3.102
SL2 C5 C CR56 0.000 -0.903 -5.213 3.988
SL2 C4 C CR56 0.000 -0.874 -3.832 4.098
SL2 C6 C CR6 0.000 0.012 -5.925 4.757
SL2 N6 N NH2 0.000 0.053 -7.329 4.709
SL2 H62 H H 0.000 0.064 -7.883 5.566
SL2 H61 H H 0.000 0.072 -7.822 3.817
SL2 N1 N NRD6 0.000 0.868 -5.246 5.558
SL2 C2 C CR16 0.000 0.782 -3.893 5.563
SL2 H2 H H 0.000 1.481 -3.382 6.213
SL2 N3 N NRD6 0.000 -0.058 -3.096 4.867
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
SL2 OC n/a C1 START
SL2 C1 OC "O3'" .
SL2 CA C1 CE .
SL2 CE CA ND .
SL2 CE1 CE H1CE .
SL2 H3CE CE1 . .
SL2 H2CE CE1 . .
SL2 H1CE CE1 . .
SL2 CE2 CE H4CE .
SL2 H6CE CE2 . .
SL2 H5CE CE2 . .
SL2 H4CE CE2 . .
SL2 ND CE CC .
SL2 OR ND HOR .
SL2 HOR OR . .
SL2 CC ND CB .
SL2 CC2 CC H4CC .
SL2 H6CC CC2 . .
SL2 H5CC CC2 . .
SL2 H4CC CC2 . .
SL2 CC1 CC H1CC .
SL2 H3CC CC1 . .
SL2 H2CC CC1 . .
SL2 H1CC CC1 . .
SL2 CB CC HCB .
SL2 HCB CB . .
SL2 "O3'" C1 "C2'" .
SL2 "C2'" "O3'" "C1'" .
SL2 "H21'" "C2'" . .
SL2 "C3'" "C2'" "C4'" .
SL2 "H3'" "C3'" . .
SL2 "H22'" "C3'" . .
SL2 "C4'" "C3'" "C5'" .
SL2 "H4'" "C4'" . .
SL2 "C5'" "C4'" "O5'" .
SL2 "H51'" "C5'" . .
SL2 "H52'" "C5'" . .
SL2 "O5'" "C5'" PA .
SL2 PA "O5'" O3A .
SL2 O1A PA . .
SL2 O2A PA . .
SL2 O3A PA PB .
SL2 PB O3A O1B .
SL2 O3B PB . .
SL2 O2B PB . .
SL2 O1B PB . .
SL2 "C1'" "C2'" N9 .
SL2 "H1'" "C1'" . .
SL2 "O4'" "C1'" . .
SL2 N9 "C1'" C8 .
SL2 C8 N9 N7 .
SL2 H8 C8 . .
SL2 N7 C8 C5 .
SL2 C5 N7 C6 .
SL2 C4 C5 . .
SL2 C6 C5 N1 .
SL2 N6 C6 H61 .
SL2 H62 N6 . .
SL2 H61 N6 . .
SL2 N1 C6 C2 .
SL2 C2 N1 N3 .
SL2 H2 C2 . .
SL2 N3 C2 . END
SL2 "C4'" "O4'" . ADD
SL2 N9 C4 . ADD
SL2 C4 N3 . ADD
SL2 CA CB . 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
SL2 O1B PB deloc 1.510 0.020
SL2 O2B PB deloc 1.510 0.020
SL2 PB O3A single 1.610 0.020
SL2 O3B PB deloc 1.510 0.020
SL2 O3A PA single 1.610 0.020
SL2 O1A PA deloc 1.510 0.020
SL2 O2A PA deloc 1.510 0.020
SL2 PA "O5'" single 1.610 0.020
SL2 "O5'" "C5'" single 1.426 0.020
SL2 "C5'" "C4'" single 1.524 0.020
SL2 "H51'" "C5'" single 1.092 0.020
SL2 "H52'" "C5'" single 1.092 0.020
SL2 "C4'" "O4'" single 1.426 0.020
SL2 "C4'" "C3'" single 1.524 0.020
SL2 "H4'" "C4'" single 1.099 0.020
SL2 "O4'" "C1'" single 1.426 0.020
SL2 "C3'" "C2'" single 1.524 0.020
SL2 "H3'" "C3'" single 1.092 0.020
SL2 "H22'" "C3'" single 1.092 0.020
SL2 "C1'" "C2'" single 1.524 0.020
SL2 "C2'" "O3'" single 1.426 0.020
SL2 "H21'" "C2'" single 1.099 0.020
SL2 N9 "C1'" single 1.485 0.020
SL2 "H1'" "C1'" single 1.099 0.020
SL2 N9 C4 single 1.337 0.020
SL2 C8 N9 single 1.337 0.020
SL2 C4 N3 double 1.355 0.020
SL2 C4 C5 single 1.490 0.020
SL2 N3 C2 single 1.337 0.020
SL2 C2 N1 double 1.337 0.020
SL2 H2 C2 single 1.083 0.020
SL2 N1 C6 single 1.350 0.020
SL2 C6 C5 double 1.490 0.020
SL2 N6 C6 single 1.355 0.020
SL2 C5 N7 single 1.350 0.020
SL2 N7 C8 double 1.350 0.020
SL2 H8 C8 single 1.083 0.020
SL2 H61 N6 single 1.010 0.020
SL2 H62 N6 single 1.010 0.020
SL2 "O3'" C1 deloc 1.454 0.020
SL2 C1 OC deloc 1.220 0.020
SL2 CA C1 single 1.460 0.020
SL2 CA CB double 1.340 0.020
SL2 CE CA single 1.507 0.020
SL2 CB CC single 1.510 0.020
SL2 HCB CB single 1.077 0.020
SL2 CC1 CC single 1.524 0.020
SL2 CC2 CC single 1.524 0.020
SL2 CC ND single 1.472 0.020
SL2 H1CC CC1 single 1.059 0.020
SL2 H2CC CC1 single 1.059 0.020
SL2 H3CC CC1 single 1.059 0.020
SL2 H4CC CC2 single 1.059 0.020
SL2 H5CC CC2 single 1.059 0.020
SL2 H6CC CC2 single 1.059 0.020
SL2 OR ND single 1.460 0.020
SL2 ND CE single 1.472 0.020
SL2 HOR OR single 0.967 0.020
SL2 CE1 CE single 1.524 0.020
SL2 CE2 CE single 1.524 0.020
SL2 H1CE CE1 single 1.059 0.020
SL2 H2CE CE1 single 1.059 0.020
SL2 H3CE CE1 single 1.059 0.020
SL2 H4CE CE2 single 1.059 0.020
SL2 H5CE CE2 single 1.059 0.020
SL2 H6CE CE2 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
SL2 OC C1 CA 120.500 3.000
SL2 OC C1 "O3'" 119.000 3.000
SL2 CA C1 "O3'" 120.000 3.000
SL2 C1 CA CE 120.000 3.000
SL2 C1 CA CB 120.000 3.000
SL2 CE CA CB 120.000 3.000
SL2 CA CE CE1 109.470 3.000
SL2 CA CE CE2 109.470 3.000
SL2 CA CE ND 109.500 3.000
SL2 CE1 CE CE2 111.000 3.000
SL2 CE1 CE ND 109.500 3.000
SL2 CE2 CE ND 109.500 3.000
SL2 CE CE1 H3CE 109.470 3.000
SL2 CE CE1 H2CE 109.470 3.000
SL2 CE CE1 H1CE 109.470 3.000
SL2 H3CE CE1 H2CE 109.470 3.000
SL2 H3CE CE1 H1CE 109.470 3.000
SL2 H2CE CE1 H1CE 109.470 3.000
SL2 CE CE2 H6CE 109.470 3.000
SL2 CE CE2 H5CE 109.470 3.000
SL2 CE CE2 H4CE 109.470 3.000
SL2 H6CE CE2 H5CE 109.470 3.000
SL2 H6CE CE2 H4CE 109.470 3.000
SL2 H5CE CE2 H4CE 109.470 3.000
SL2 CE ND OR 109.500 3.000
SL2 CE ND CC 109.500 3.000
SL2 OR ND CC 109.500 3.000
SL2 ND OR HOR 109.470 3.000
SL2 ND CC CC2 109.500 3.000
SL2 ND CC CC1 109.500 3.000
SL2 ND CC CB 109.500 3.000
SL2 CC2 CC CC1 111.000 3.000
SL2 CC2 CC CB 109.470 3.000
SL2 CC1 CC CB 109.470 3.000
SL2 CC CC2 H6CC 109.470 3.000
SL2 CC CC2 H5CC 109.470 3.000
SL2 CC CC2 H4CC 109.470 3.000
SL2 H6CC CC2 H5CC 109.470 3.000
SL2 H6CC CC2 H4CC 109.470 3.000
SL2 H5CC CC2 H4CC 109.470 3.000
SL2 CC CC1 H3CC 109.470 3.000
SL2 CC CC1 H2CC 109.470 3.000
SL2 CC CC1 H1CC 109.470 3.000
SL2 H3CC CC1 H2CC 109.470 3.000
SL2 H3CC CC1 H1CC 109.470 3.000
SL2 H2CC CC1 H1CC 109.470 3.000
SL2 CC CB HCB 120.000 3.000
SL2 CC CB CA 120.500 3.000
SL2 HCB CB CA 120.000 3.000
SL2 C1 "O3'" "C2'" 111.800 3.000
SL2 "O3'" "C2'" "H21'" 109.470 3.000
SL2 "O3'" "C2'" "C3'" 109.470 3.000
SL2 "O3'" "C2'" "C1'" 109.470 3.000
SL2 "H21'" "C2'" "C3'" 108.340 3.000
SL2 "H21'" "C2'" "C1'" 108.340 3.000
SL2 "C3'" "C2'" "C1'" 111.000 3.000
SL2 "C2'" "C3'" "H3'" 109.470 3.000
SL2 "C2'" "C3'" "H22'" 109.470 3.000
SL2 "C2'" "C3'" "C4'" 111.000 3.000
SL2 "H3'" "C3'" "H22'" 107.900 3.000
SL2 "H3'" "C3'" "C4'" 109.470 3.000
SL2 "H22'" "C3'" "C4'" 109.470 3.000
SL2 "C3'" "C4'" "H4'" 108.340 3.000
SL2 "C3'" "C4'" "C5'" 109.470 3.000
SL2 "C3'" "C4'" "O4'" 109.470 3.000
SL2 "H4'" "C4'" "C5'" 108.340 3.000
SL2 "H4'" "C4'" "O4'" 109.470 3.000
SL2 "C5'" "C4'" "O4'" 109.470 3.000
SL2 "C4'" "C5'" "H51'" 109.470 3.000
SL2 "C4'" "C5'" "H52'" 109.470 3.000
SL2 "C4'" "C5'" "O5'" 109.470 3.000
SL2 "H51'" "C5'" "H52'" 107.900 3.000
SL2 "H51'" "C5'" "O5'" 109.470 3.000
SL2 "H52'" "C5'" "O5'" 109.470 3.000
SL2 "C5'" "O5'" PA 120.500 3.000
SL2 "O5'" PA O1A 108.200 3.000
SL2 "O5'" PA O2A 108.200 3.000
SL2 "O5'" PA O3A 102.600 3.000
SL2 O1A PA O2A 119.900 3.000
SL2 O1A PA O3A 108.200 3.000
SL2 O2A PA O3A 108.200 3.000
SL2 PA O3A PB 120.500 3.000
SL2 O3A PB O3B 108.200 3.000
SL2 O3A PB O2B 108.200 3.000
SL2 O3A PB O1B 108.200 3.000
SL2 O3B PB O2B 119.900 3.000
SL2 O3B PB O1B 119.900 3.000
SL2 O2B PB O1B 119.900 3.000
SL2 "C2'" "C1'" "H1'" 108.340 3.000
SL2 "C2'" "C1'" "O4'" 109.470 3.000
SL2 "C2'" "C1'" N9 109.470 3.000
SL2 "H1'" "C1'" "O4'" 109.470 3.000
SL2 "H1'" "C1'" N9 109.470 3.000
SL2 "O4'" "C1'" N9 109.470 3.000
SL2 "C1'" "O4'" "C4'" 111.800 3.000
SL2 "C1'" N9 C8 126.000 3.000
SL2 "C1'" N9 C4 126.000 3.000
SL2 C8 N9 C4 108.000 3.000
SL2 N9 C8 H8 126.000 3.000
SL2 N9 C8 N7 108.000 3.000
SL2 H8 C8 N7 126.000 3.000
SL2 C8 N7 C5 108.000 3.000
SL2 N7 C5 C4 108.000 3.000
SL2 N7 C5 C6 132.000 3.000
SL2 C4 C5 C6 120.000 3.000
SL2 C5 C4 N9 108.000 3.000
SL2 C5 C4 N3 120.000 3.000
SL2 N9 C4 N3 132.000 3.000
SL2 C5 C6 N6 120.000 3.000
SL2 C5 C6 N1 120.000 3.000
SL2 N6 C6 N1 120.000 3.000
SL2 C6 N6 H62 120.000 3.000
SL2 C6 N6 H61 120.000 3.000
SL2 H62 N6 H61 120.000 3.000
SL2 C6 N1 C2 120.000 3.000
SL2 N1 C2 H2 120.000 3.000
SL2 N1 C2 N3 120.000 3.000
SL2 H2 C2 N3 120.000 3.000
SL2 C2 N3 C4 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
SL2 var_1 OC C1 CA CE -28.680 20.000 1
SL2 var_2 C1 CA CB CC 180.000 20.000 1
SL2 var_3 C1 CA CE ND 180.000 20.000 1
SL2 var_4 CA CE CE1 H1CE 36.351 20.000 1
SL2 var_5 CA CE CE2 H4CE -53.997 20.000 1
SL2 var_6 CA CE ND CC -30.000 20.000 1
SL2 var_7 CE ND OR HOR -168.860 20.000 1
SL2 var_8 CE ND CC CB 30.000 20.000 1
SL2 var_9 ND CC CC2 H4CC 153.717 20.000 1
SL2 var_10 ND CC CC1 H1CC 170.689 20.000 1
SL2 var_11 ND CC CB CA 0.000 20.000 1
SL2 var_12 OC C1 "O3'" "C2'" -0.036 20.000 1
SL2 var_13 C1 "O3'" "C2'" "C1'" -175.739 20.000 1
SL2 var_14 "O3'" "C2'" "C3'" "C4'" -150.000 20.000 3
SL2 var_15 "C2'" "C3'" "C4'" "C5'" -90.000 20.000 3
SL2 var_16 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
SL2 var_17 "C3'" "C4'" "C5'" "O5'" -60.496 20.000 3
SL2 var_18 "C4'" "C5'" "O5'" PA -179.990 20.000 1
SL2 var_19 "C5'" "O5'" PA O3A -54.551 20.000 1
SL2 var_20 "O5'" PA O3A PB -65.722 20.000 1
SL2 var_21 PA O3A PB O1B 60.058 20.000 1
SL2 var_22 "O3'" "C2'" "C1'" N9 -90.000 20.000 3
SL2 var_23 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SL2 var_24 "C2'" "C1'" N9 C8 -86.178 20.000 1
SL2 CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
SL2 CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
SL2 CONST_3 N9 C8 N7 C5 0.000 0.000 0
SL2 CONST_4 C8 N7 C5 C6 180.000 0.000 0
SL2 CONST_5 N7 C5 C4 N9 0.000 0.000 0
SL2 CONST_6 C5 C4 N3 C2 0.000 0.000 0
SL2 CONST_7 N7 C5 C6 N1 180.000 0.000 0
SL2 CONST_8 C5 C6 N6 H61 48.747 0.000 0
SL2 CONST_9 C5 C6 N1 C2 0.000 0.000 0
SL2 CONST_10 C6 N1 C2 N3 0.000 0.000 0
SL2 CONST_11 N1 C2 N3 C4 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
SL2 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
SL2 chir_02 "C2'" "C3'" "C1'" "O3'" positiv
SL2 chir_03 "C1'" "O4'" "C2'" N9 positiv
SL2 chir_04 CC CB CC1 CC2 positiv
SL2 chir_05 ND CC OR CE positiv
SL2 chir_06 CE CA ND CE1 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
SL2 plan-1 N9 0.020
SL2 plan-1 "C1'" 0.020
SL2 plan-1 C4 0.020
SL2 plan-1 C8 0.020
SL2 plan-1 N7 0.020
SL2 plan-1 N3 0.020
SL2 plan-1 C5 0.020
SL2 plan-1 C2 0.020
SL2 plan-1 N1 0.020
SL2 plan-1 C6 0.020
SL2 plan-1 H2 0.020
SL2 plan-1 N6 0.020
SL2 plan-1 H8 0.020
SL2 plan-1 H62 0.020
SL2 plan-1 H61 0.020
SL2 plan-2 N6 0.020
SL2 plan-2 C6 0.020
SL2 plan-2 H61 0.020
SL2 plan-2 H62 0.020
SL2 plan-3 C1 0.020
SL2 plan-3 "O3'" 0.020
SL2 plan-3 OC 0.020
SL2 plan-3 CA 0.020
SL2 plan-4 CA 0.020
SL2 plan-4 C1 0.020
SL2 plan-4 CB 0.020
SL2 plan-4 CE 0.020
SL2 plan-4 HCB 0.020
SL2 plan-5 CB 0.020
SL2 plan-5 CA 0.020
SL2 plan-5 CC 0.020
SL2 plan-5 HCB 0.020
# ------------------------------------------------------
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