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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
SL3 SL3 '. ' non-polymer 63 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SL3
#
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
SL3 OC O O -0.500 0.000 0.000 0.000
SL3 C1 C C 0.000 0.662 0.609 0.869
SL3 CA C C 0.000 2.049 0.315 1.191
SL3 CE C CT 0.000 3.067 -0.265 0.252
SL3 CE2 C CH3 0.000 2.764 -1.754 -0.012
SL3 H6CE H H 0.000 3.176 -2.345 0.765
SL3 H5CE H H 0.000 1.714 -1.904 -0.046
SL3 H4CE H H 0.000 3.189 -2.046 -0.938
SL3 CE1 C CH3 0.000 3.099 0.446 -1.118
SL3 H3CE H H 0.000 2.214 0.221 -1.658
SL3 H2CE H H 0.000 3.163 1.495 -0.974
SL3 H1CE H H 0.000 3.941 0.117 -1.672
SL3 ND N NT 0.000 4.366 -0.188 1.027
SL3 OR O OH1 0.000 5.085 0.987 0.549
SL3 HOR H H 0.000 4.452 1.641 0.222
SL3 CC C CT 0.000 3.989 0.078 2.465
SL3 CC2 C CH3 0.000 4.857 1.125 3.188
SL3 H6CC H H 0.000 5.109 0.773 4.156
SL3 H5CC H H 0.000 5.745 1.296 2.635
SL3 H4CC H H 0.000 4.320 2.035 3.276
SL3 CC1 C CH3 0.000 4.111 -1.241 3.251
SL3 H3CC H H 0.000 4.012 -2.062 2.587
SL3 H2CC H H 0.000 5.059 -1.288 3.725
SL3 H1CC H H 0.000 3.349 -1.291 3.986
SL3 CB C C1 0.000 2.548 0.508 2.412
SL3 HCB H H 0.000 1.998 0.914 3.244
SL3 "O3'" O O2 -0.500 0.263 1.547 1.594
SL3 "C3'" C CH1 0.000 -1.112 2.031 1.462
SL3 "H3'" H H 0.000 -1.282 2.388 0.437
SL3 "C2'" C CH2 0.000 -2.075 0.908 1.776
SL3 "H22'" H H 0.000 -1.732 0.282 2.602
SL3 "H21'" H H 0.000 -2.282 0.280 0.907
SL3 "C4'" C CH1 0.000 -1.547 3.098 2.453
SL3 "H4'" H H 0.000 -1.115 2.875 3.439
SL3 "C5'" C CH2 0.000 -1.158 4.506 2.042
SL3 "H51'" H H 0.000 -0.072 4.579 1.952
SL3 "H52'" H H 0.000 -1.510 5.220 2.789
SL3 "O5'" O O2 0.000 -1.758 4.794 0.791
SL3 PA P P 0.000 -1.520 6.235 0.093
SL3 O1A O OP -0.500 -1.919 7.218 1.129
SL3 O3A O O2 0.000 0.087 6.396 0.028
SL3 PB P P 0.000 1.202 5.574 -0.804
SL3 O3B O OP -0.666 0.892 5.924 -2.243
SL3 O1B O OP -0.666 2.476 6.341 -0.520
SL3 O2B O OP -0.666 1.258 4.094 -0.495
SL3 O2A O OP -0.500 -2.202 6.413 -1.213
SL3 "O4'" O O2 0.000 -2.977 2.992 2.527
SL3 "C1'" C CH1 0.000 -3.345 1.643 2.187
SL3 "H1'" H H 0.000 -3.758 1.156 3.081
SL3 N9 N NR5 0.000 -4.377 1.667 1.149
SL3 C4 C CR56 0.000 -5.400 0.773 0.985
SL3 N3 N NRD6 0.000 -5.668 -0.307 1.735
SL3 C2 C CR16 0.000 -6.760 -0.948 1.265
SL3 H2 H H 0.000 -7.053 -1.836 1.813
SL3 N1 N NRD6 0.000 -7.539 -0.633 0.203
SL3 C8 C CR15 0.000 -4.500 2.599 0.151
SL3 H8 H H 0.000 -3.828 3.437 0.023
SL3 N7 N NRD5 0.000 -5.529 2.358 -0.634
SL3 C5 C CR56 0.000 -6.100 1.218 -0.124
SL3 C6 C CR6 0.000 -7.209 0.471 -0.509
SL3 N6 N NH2 0.000 -7.978 0.851 -1.623
SL3 H62 H H 0.000 -8.540 1.701 -1.605
SL3 H61 H H 0.000 -7.989 0.283 -2.470
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
SL3 OC n/a C1 START
SL3 C1 OC "O3'" .
SL3 CA C1 CE .
SL3 CE CA ND .
SL3 CE2 CE H4CE .
SL3 H6CE CE2 . .
SL3 H5CE CE2 . .
SL3 H4CE CE2 . .
SL3 CE1 CE H1CE .
SL3 H3CE CE1 . .
SL3 H2CE CE1 . .
SL3 H1CE CE1 . .
SL3 ND CE CC .
SL3 OR ND HOR .
SL3 HOR OR . .
SL3 CC ND CB .
SL3 CC2 CC H4CC .
SL3 H6CC CC2 . .
SL3 H5CC CC2 . .
SL3 H4CC CC2 . .
SL3 CC1 CC H1CC .
SL3 H3CC CC1 . .
SL3 H2CC CC1 . .
SL3 H1CC CC1 . .
SL3 CB CC HCB .
SL3 HCB CB . .
SL3 "O3'" C1 "C3'" .
SL3 "C3'" "O3'" "C4'" .
SL3 "H3'" "C3'" . .
SL3 "C2'" "C3'" "H21'" .
SL3 "H22'" "C2'" . .
SL3 "H21'" "C2'" . .
SL3 "C4'" "C3'" "O4'" .
SL3 "H4'" "C4'" . .
SL3 "C5'" "C4'" "O5'" .
SL3 "H51'" "C5'" . .
SL3 "H52'" "C5'" . .
SL3 "O5'" "C5'" PA .
SL3 PA "O5'" O2A .
SL3 O1A PA . .
SL3 O3A PA PB .
SL3 PB O3A O2B .
SL3 O3B PB . .
SL3 O1B PB . .
SL3 O2B PB . .
SL3 O2A PA . .
SL3 "O4'" "C4'" "C1'" .
SL3 "C1'" "O4'" N9 .
SL3 "H1'" "C1'" . .
SL3 N9 "C1'" C8 .
SL3 C4 N9 N3 .
SL3 N3 C4 C2 .
SL3 C2 N3 N1 .
SL3 H2 C2 . .
SL3 N1 C2 . .
SL3 C8 N9 N7 .
SL3 H8 C8 . .
SL3 N7 C8 C5 .
SL3 C5 N7 C6 .
SL3 C6 C5 N6 .
SL3 N6 C6 H61 .
SL3 H62 N6 . .
SL3 H61 N6 . END
SL3 C6 N1 . ADD
SL3 C4 C5 . ADD
SL3 "C1'" "C2'" . ADD
SL3 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
SL3 N6 C6 single 1.355 0.020
SL3 H61 N6 single 1.010 0.020
SL3 H62 N6 single 1.010 0.020
SL3 C6 N1 double 1.350 0.020
SL3 C6 C5 single 1.490 0.020
SL3 N1 C2 single 1.337 0.020
SL3 C2 N3 double 1.337 0.020
SL3 H2 C2 single 1.083 0.020
SL3 N3 C4 single 1.355 0.020
SL3 C4 C5 double 1.490 0.020
SL3 C4 N9 single 1.337 0.020
SL3 C5 N7 single 1.350 0.020
SL3 N7 C8 double 1.350 0.020
SL3 C8 N9 single 1.337 0.020
SL3 H8 C8 single 1.083 0.020
SL3 N9 "C1'" single 1.485 0.020
SL3 "C1'" "C2'" single 1.524 0.020
SL3 "C1'" "O4'" single 1.426 0.020
SL3 "H1'" "C1'" single 1.099 0.020
SL3 "C2'" "C3'" single 1.524 0.020
SL3 "H21'" "C2'" single 1.092 0.020
SL3 "H22'" "C2'" single 1.092 0.020
SL3 "O4'" "C4'" single 1.426 0.020
SL3 "C5'" "C4'" single 1.524 0.020
SL3 "C4'" "C3'" single 1.524 0.020
SL3 "H4'" "C4'" single 1.099 0.020
SL3 "O5'" "C5'" single 1.426 0.020
SL3 "H51'" "C5'" single 1.092 0.020
SL3 "H52'" "C5'" single 1.092 0.020
SL3 PA "O5'" single 1.610 0.020
SL3 O2A PA deloc 1.510 0.020
SL3 O1A PA deloc 1.510 0.020
SL3 O3A PA single 1.610 0.020
SL3 PB O3A single 1.610 0.020
SL3 O2B PB deloc 1.510 0.020
SL3 O1B PB deloc 1.510 0.020
SL3 O3B PB deloc 1.510 0.020
SL3 "C3'" "O3'" single 1.426 0.020
SL3 "H3'" "C3'" single 1.099 0.020
SL3 "O3'" C1 deloc 1.454 0.020
SL3 C1 OC deloc 1.220 0.020
SL3 CA C1 single 1.460 0.020
SL3 CA CB double 1.340 0.020
SL3 CE CA single 1.507 0.020
SL3 CB CC single 1.510 0.020
SL3 HCB CB single 1.077 0.020
SL3 CC1 CC single 1.524 0.020
SL3 CC2 CC single 1.524 0.020
SL3 CC ND single 1.472 0.020
SL3 H1CC CC1 single 1.059 0.020
SL3 H2CC CC1 single 1.059 0.020
SL3 H3CC CC1 single 1.059 0.020
SL3 H4CC CC2 single 1.059 0.020
SL3 H5CC CC2 single 1.059 0.020
SL3 H6CC CC2 single 1.059 0.020
SL3 OR ND single 1.460 0.020
SL3 ND CE single 1.472 0.020
SL3 HOR OR single 0.967 0.020
SL3 CE2 CE single 1.524 0.020
SL3 CE1 CE single 1.524 0.020
SL3 H4CE CE2 single 1.059 0.020
SL3 H5CE CE2 single 1.059 0.020
SL3 H6CE CE2 single 1.059 0.020
SL3 H1CE CE1 single 1.059 0.020
SL3 H2CE CE1 single 1.059 0.020
SL3 H3CE CE1 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
SL3 OC C1 CA 120.500 3.000
SL3 OC C1 "O3'" 119.000 3.000
SL3 CA C1 "O3'" 120.000 3.000
SL3 C1 CA CE 120.000 3.000
SL3 C1 CA CB 120.000 3.000
SL3 CE CA CB 120.000 3.000
SL3 CA CE CE2 109.470 3.000
SL3 CA CE CE1 109.470 3.000
SL3 CA CE ND 109.500 3.000
SL3 CE2 CE CE1 111.000 3.000
SL3 CE2 CE ND 109.500 3.000
SL3 CE1 CE ND 109.500 3.000
SL3 CE CE2 H6CE 109.470 3.000
SL3 CE CE2 H5CE 109.470 3.000
SL3 CE CE2 H4CE 109.470 3.000
SL3 H6CE CE2 H5CE 109.470 3.000
SL3 H6CE CE2 H4CE 109.470 3.000
SL3 H5CE CE2 H4CE 109.470 3.000
SL3 CE CE1 H3CE 109.470 3.000
SL3 CE CE1 H2CE 109.470 3.000
SL3 CE CE1 H1CE 109.470 3.000
SL3 H3CE CE1 H2CE 109.470 3.000
SL3 H3CE CE1 H1CE 109.470 3.000
SL3 H2CE CE1 H1CE 109.470 3.000
SL3 CE ND OR 109.500 3.000
SL3 CE ND CC 109.500 3.000
SL3 OR ND CC 109.500 3.000
SL3 ND OR HOR 109.470 3.000
SL3 ND CC CC2 109.500 3.000
SL3 ND CC CC1 109.500 3.000
SL3 ND CC CB 109.500 3.000
SL3 CC2 CC CC1 111.000 3.000
SL3 CC2 CC CB 109.470 3.000
SL3 CC1 CC CB 109.470 3.000
SL3 CC CC2 H6CC 109.470 3.000
SL3 CC CC2 H5CC 109.470 3.000
SL3 CC CC2 H4CC 109.470 3.000
SL3 H6CC CC2 H5CC 109.470 3.000
SL3 H6CC CC2 H4CC 109.470 3.000
SL3 H5CC CC2 H4CC 109.470 3.000
SL3 CC CC1 H3CC 109.470 3.000
SL3 CC CC1 H2CC 109.470 3.000
SL3 CC CC1 H1CC 109.470 3.000
SL3 H3CC CC1 H2CC 109.470 3.000
SL3 H3CC CC1 H1CC 109.470 3.000
SL3 H2CC CC1 H1CC 109.470 3.000
SL3 CC CB HCB 120.000 3.000
SL3 CC CB CA 120.500 3.000
SL3 HCB CB CA 120.000 3.000
SL3 C1 "O3'" "C3'" 111.800 3.000
SL3 "O3'" "C3'" "H3'" 109.470 3.000
SL3 "O3'" "C3'" "C2'" 109.470 3.000
SL3 "O3'" "C3'" "C4'" 109.470 3.000
SL3 "H3'" "C3'" "C2'" 108.340 3.000
SL3 "H3'" "C3'" "C4'" 108.340 3.000
SL3 "C2'" "C3'" "C4'" 111.000 3.000
SL3 "C3'" "C2'" "H22'" 109.470 3.000
SL3 "C3'" "C2'" "H21'" 109.470 3.000
SL3 "C3'" "C2'" "C1'" 111.000 3.000
SL3 "H22'" "C2'" "H21'" 107.900 3.000
SL3 "H22'" "C2'" "C1'" 109.470 3.000
SL3 "H21'" "C2'" "C1'" 109.470 3.000
SL3 "C3'" "C4'" "H4'" 108.340 3.000
SL3 "C3'" "C4'" "C5'" 111.000 3.000
SL3 "C3'" "C4'" "O4'" 109.470 3.000
SL3 "H4'" "C4'" "C5'" 108.340 3.000
SL3 "H4'" "C4'" "O4'" 109.470 3.000
SL3 "C5'" "C4'" "O4'" 109.470 3.000
SL3 "C4'" "C5'" "H51'" 109.470 3.000
SL3 "C4'" "C5'" "H52'" 109.470 3.000
SL3 "C4'" "C5'" "O5'" 109.470 3.000
SL3 "H51'" "C5'" "H52'" 107.900 3.000
SL3 "H51'" "C5'" "O5'" 109.470 3.000
SL3 "H52'" "C5'" "O5'" 109.470 3.000
SL3 "C5'" "O5'" PA 120.500 3.000
SL3 "O5'" PA O3A 102.600 3.000
SL3 "O5'" PA O1A 108.200 3.000
SL3 "O5'" PA O2A 108.200 3.000
SL3 O3A PA O1A 108.200 3.000
SL3 O3A PA O2A 108.200 3.000
SL3 O1A PA O2A 119.900 3.000
SL3 PA O3A PB 120.500 3.000
SL3 O3A PB O3B 108.200 3.000
SL3 O3A PB O1B 108.200 3.000
SL3 O3A PB O2B 108.200 3.000
SL3 O3B PB O1B 119.900 3.000
SL3 O3B PB O2B 119.900 3.000
SL3 O1B PB O2B 119.900 3.000
SL3 "C4'" "O4'" "C1'" 111.800 3.000
SL3 "O4'" "C1'" "H1'" 109.470 3.000
SL3 "O4'" "C1'" N9 109.470 3.000
SL3 "O4'" "C1'" "C2'" 109.470 3.000
SL3 "H1'" "C1'" N9 109.470 3.000
SL3 "H1'" "C1'" "C2'" 108.340 3.000
SL3 N9 "C1'" "C2'" 109.470 3.000
SL3 "C1'" N9 C4 126.000 3.000
SL3 "C1'" N9 C8 126.000 3.000
SL3 C4 N9 C8 108.000 3.000
SL3 N9 C4 N3 132.000 3.000
SL3 N9 C4 C5 108.000 3.000
SL3 N3 C4 C5 120.000 3.000
SL3 C4 N3 C2 120.000 3.000
SL3 N3 C2 H2 120.000 3.000
SL3 N3 C2 N1 120.000 3.000
SL3 H2 C2 N1 120.000 3.000
SL3 C2 N1 C6 120.000 3.000
SL3 N9 C8 H8 126.000 3.000
SL3 N9 C8 N7 108.000 3.000
SL3 H8 C8 N7 126.000 3.000
SL3 C8 N7 C5 108.000 3.000
SL3 N7 C5 C6 132.000 3.000
SL3 N7 C5 C4 108.000 3.000
SL3 C6 C5 C4 120.000 3.000
SL3 C5 C6 N6 120.000 3.000
SL3 C5 C6 N1 120.000 3.000
SL3 N6 C6 N1 120.000 3.000
SL3 C6 N6 H62 120.000 3.000
SL3 C6 N6 H61 120.000 3.000
SL3 H62 N6 H61 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
SL3 var_1 OC C1 CA CE 27.974 20.000 1
SL3 var_2 C1 CA CB CC 180.000 20.000 1
SL3 var_3 C1 CA CE ND 180.000 20.000 1
SL3 var_4 CA CE CE2 H4CE 156.188 20.000 1
SL3 var_5 CA CE CE1 H1CE 169.986 20.000 1
SL3 var_6 CA CE ND CC 0.000 20.000 1
SL3 var_7 CE ND OR HOR 27.533 20.000 1
SL3 var_8 CE ND CC CB 0.000 20.000 1
SL3 var_9 ND CC CC2 H4CC 104.517 20.000 1
SL3 var_10 ND CC CC1 H1CC -144.269 20.000 1
SL3 var_11 ND CC CB CA 0.000 20.000 1
SL3 var_12 OC C1 "O3'" "C3'" -0.019 20.000 1
SL3 var_13 C1 "O3'" "C3'" "C4'" 175.400 20.000 1
SL3 var_14 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3
SL3 var_15 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3
SL3 var_16 "C3'" "C4'" "C5'" "O5'" 59.499 20.000 3
SL3 var_17 "C4'" "C5'" "O5'" PA -179.971 20.000 1
SL3 var_18 "C5'" "O5'" PA O2A -179.970 20.000 1
SL3 var_19 "O5'" PA O3A PB 66.232 20.000 1
SL3 var_20 PA O3A PB O2B -59.976 20.000 1
SL3 var_21 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
SL3 var_22 "C4'" "O4'" "C1'" N9 -120.000 20.000 1
SL3 var_23 "O4'" "C1'" "C2'" "C3'" -30.000 20.000 3
SL3 var_24 "O4'" "C1'" N9 C8 32.955 20.000 1
SL3 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
SL3 CONST_2 N9 C4 C5 N7 0.000 0.000 0
SL3 CONST_3 N9 C4 N3 C2 180.000 0.000 0
SL3 CONST_4 C4 N3 C2 N1 0.000 0.000 0
SL3 CONST_5 N3 C2 N1 C6 0.000 0.000 0
SL3 CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
SL3 CONST_7 N9 C8 N7 C5 0.000 0.000 0
SL3 CONST_8 C8 N7 C5 C6 180.000 0.000 0
SL3 CONST_9 N7 C5 C6 N6 0.000 0.000 0
SL3 CONST_10 C5 C6 N1 C2 0.000 0.000 0
SL3 CONST_11 C5 C6 N6 H61 111.934 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
SL3 chir_01 "C1'" N9 "C2'" "O4'" negativ
SL3 chir_02 "C4'" "O4'" "C5'" "C3'" positiv
SL3 chir_03 "C3'" "C2'" "C4'" "O3'" negativ
SL3 chir_04 CC CB CC1 CC2 positiv
SL3 chir_05 ND CC OR CE positiv
SL3 chir_06 CE CA ND CE2 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
SL3 plan-1 N6 0.020
SL3 plan-1 C6 0.020
SL3 plan-1 H61 0.020
SL3 plan-1 H62 0.020
SL3 plan-2 C6 0.020
SL3 plan-2 N6 0.020
SL3 plan-2 N1 0.020
SL3 plan-2 C5 0.020
SL3 plan-2 C2 0.020
SL3 plan-2 N3 0.020
SL3 plan-2 H2 0.020
SL3 plan-2 C4 0.020
SL3 plan-2 N9 0.020
SL3 plan-2 N7 0.020
SL3 plan-2 C8 0.020
SL3 plan-2 H8 0.020
SL3 plan-2 "C1'" 0.020
SL3 plan-2 H62 0.020
SL3 plan-2 H61 0.020
SL3 plan-3 C1 0.020
SL3 plan-3 "O3'" 0.020
SL3 plan-3 OC 0.020
SL3 plan-3 CA 0.020
SL3 plan-4 CA 0.020
SL3 plan-4 C1 0.020
SL3 plan-4 CB 0.020
SL3 plan-4 CE 0.020
SL3 plan-4 HCB 0.020
SL3 plan-5 CB 0.020
SL3 plan-5 CA 0.020
SL3 plan-5 CC 0.020
SL3 plan-5 HCB 0.020
# ------------------------------------------------------
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