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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
S4M S4M '5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMB' non-polymer 48 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S4M
#
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
S4M "O3'" O OH1 0.000 0.000 0.000 0.000
S4M "HO3'" H H 0.000 0.308 -0.880 -0.251
S4M "C3'" C CH1 0.000 -0.830 0.511 -1.021
S4M "H3'" H H 0.000 -0.875 -0.207 -1.852
S4M "C4'" C CH1 0.000 -0.343 1.855 -1.536
S4M "H4'" H H 0.000 -0.017 2.474 -0.689
S4M "C5'" C CH2 0.000 0.786 1.744 -2.544
S4M "H5'1" H H 0.000 0.440 1.146 -3.389
S4M "H5'2" H H 0.000 1.630 1.242 -2.066
S4M SD S ST 0.000 1.290 3.332 -3.112
S4M HSD H H 0.000 0.375 3.949 -3.665
S4M CE C CH3 0.000 1.934 4.189 -1.707
S4M HE3 H H 0.000 1.247 4.933 -1.373
S4M HE2 H H 0.000 2.111 3.511 -0.902
S4M HE1 H H 0.000 2.856 4.668 -1.949
S4M CG C CH2 0.000 2.662 3.046 -4.189
S4M HG1 H H 0.000 3.393 2.427 -3.663
S4M HG2 H H 0.000 3.115 4.008 -4.438
S4M CB C CH2 0.000 2.225 2.343 -5.467
S4M HB1 H H 0.000 1.497 2.982 -5.970
S4M HB2 H H 0.000 1.748 1.401 -5.186
S4M CA C CH2 0.000 3.393 2.063 -6.406
S4M HA1 H H 0.000 4.119 1.451 -5.866
S4M HA2 H H 0.000 3.849 3.019 -6.669
S4M N N NH2 0.000 2.985 1.379 -7.604
S4M HN2 H H 0.000 2.427 0.542 -7.537
S4M HN1 H H 0.000 3.258 1.740 -8.504
S4M "C2'" C CH1 0.000 -2.236 0.835 -0.553
S4M "H2'" H H 0.000 -2.889 -0.046 -0.621
S4M "O2'" O OH1 0.000 -2.229 1.368 0.770
S4M "HO2'" H H 0.000 -1.775 2.221 0.771
S4M "C1'" C CH1 0.000 -2.678 1.923 -1.532
S4M "H1'" H H 0.000 -3.172 2.726 -0.966
S4M "O4'" O O2 0.000 -1.491 2.459 -2.155
S4M N9 N NR5 0.000 -3.597 1.445 -2.567
S4M C4 C CR56 0.000 -4.963 1.475 -2.529
S4M C5 C CR56 0.000 -5.373 0.915 -3.727
S4M N7 N NRD5 0.000 -4.291 0.547 -4.487
S4M C8 C CR15 0.000 -3.243 0.879 -3.763
S4M H8 H H 0.000 -2.218 0.721 -4.077
S4M N3 N NRD6 0.000 -5.744 1.945 -1.544
S4M C2 C CR16 0.000 -7.047 1.805 -1.867
S4M H2 H H 0.000 -7.753 2.160 -1.126
S4M N1 N NRD6 0.000 -7.593 1.281 -2.990
S4M C6 C CR6 0.000 -6.745 0.825 -3.944
S4M N6 N NH2 0.000 -7.250 0.271 -5.133
S4M HN62 H H 0.000 -8.254 0.176 -5.281
S4M HN61 H H 0.000 -6.622 -0.046 -5.871
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
S4M "O3'" n/a "C3'" START
S4M "HO3'" "O3'" . .
S4M "C3'" "O3'" "C2'" .
S4M "H3'" "C3'" . .
S4M "C4'" "C3'" "C5'" .
S4M "H4'" "C4'" . .
S4M "C5'" "C4'" SD .
S4M "H5'1" "C5'" . .
S4M "H5'2" "C5'" . .
S4M SD "C5'" CG .
S4M HSD SD . .
S4M CE SD HE1 .
S4M HE3 CE . .
S4M HE2 CE . .
S4M HE1 CE . .
S4M CG SD CB .
S4M HG1 CG . .
S4M HG2 CG . .
S4M CB CG CA .
S4M HB1 CB . .
S4M HB2 CB . .
S4M CA CB N .
S4M HA1 CA . .
S4M HA2 CA . .
S4M N CA HN1 .
S4M HN2 N . .
S4M HN1 N . .
S4M "C2'" "C3'" "C1'" .
S4M "H2'" "C2'" . .
S4M "O2'" "C2'" "HO2'" .
S4M "HO2'" "O2'" . .
S4M "C1'" "C2'" N9 .
S4M "H1'" "C1'" . .
S4M "O4'" "C1'" . .
S4M N9 "C1'" C4 .
S4M C4 N9 N3 .
S4M C5 C4 N7 .
S4M N7 C5 C8 .
S4M C8 N7 H8 .
S4M H8 C8 . .
S4M N3 C4 C2 .
S4M C2 N3 N1 .
S4M H2 C2 . .
S4M N1 C2 C6 .
S4M C6 N1 N6 .
S4M N6 C6 HN61 .
S4M HN62 N6 . .
S4M HN61 N6 . END
S4M "C4'" "O4'" . ADD
S4M N9 C8 . ADD
S4M C5 C6 . 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
S4M N CA single 1.450 0.020
S4M CA CB single 1.524 0.020
S4M HA1 CA single 1.092 0.020
S4M HA2 CA single 1.092 0.020
S4M HN1 N single 1.010 0.020
S4M HN2 N single 1.010 0.020
S4M CB CG single 1.524 0.020
S4M HB1 CB single 1.092 0.020
S4M HB2 CB single 1.092 0.020
S4M CG SD single 1.662 0.020
S4M HG1 CG single 1.092 0.020
S4M HG2 CG single 1.092 0.020
S4M CE SD single 1.662 0.020
S4M SD "C5'" single 1.662 0.020
S4M HSD SD single 1.234 0.020
S4M HE1 CE single 1.059 0.020
S4M HE2 CE single 1.059 0.020
S4M HE3 CE single 1.059 0.020
S4M "C5'" "C4'" single 1.524 0.020
S4M "H5'1" "C5'" single 1.092 0.020
S4M "H5'2" "C5'" single 1.092 0.020
S4M "C4'" "C3'" single 1.524 0.020
S4M "C4'" "O4'" single 1.426 0.020
S4M "H4'" "C4'" single 1.099 0.020
S4M "O4'" "C1'" single 1.426 0.020
S4M "C1'" "C2'" single 1.524 0.020
S4M N9 "C1'" single 1.485 0.020
S4M "H1'" "C1'" single 1.099 0.020
S4M "O2'" "C2'" single 1.432 0.020
S4M "C2'" "C3'" single 1.524 0.020
S4M "H2'" "C2'" single 1.099 0.020
S4M "HO2'" "O2'" single 0.967 0.020
S4M "C3'" "O3'" single 1.432 0.020
S4M "H3'" "C3'" single 1.099 0.020
S4M "HO3'" "O3'" single 0.967 0.020
S4M C4 N9 single 1.337 0.020
S4M N9 C8 single 1.337 0.020
S4M C8 N7 double 1.350 0.020
S4M H8 C8 single 1.083 0.020
S4M N7 C5 single 1.350 0.020
S4M C5 C4 double 1.490 0.020
S4M C5 C6 single 1.490 0.020
S4M C6 N1 double 1.350 0.020
S4M N6 C6 single 1.355 0.020
S4M HN61 N6 single 1.010 0.020
S4M HN62 N6 single 1.010 0.020
S4M N3 C4 single 1.355 0.020
S4M C2 N3 double 1.337 0.020
S4M N1 C2 single 1.337 0.020
S4M H2 C2 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
S4M "HO3'" "O3'" "C3'" 109.470 3.000
S4M "O3'" "C3'" "H3'" 109.470 3.000
S4M "O3'" "C3'" "C4'" 109.470 3.000
S4M "O3'" "C3'" "C2'" 109.470 3.000
S4M "H3'" "C3'" "C4'" 108.340 3.000
S4M "H3'" "C3'" "C2'" 108.340 3.000
S4M "C4'" "C3'" "C2'" 111.000 3.000
S4M "C3'" "C4'" "H4'" 108.340 3.000
S4M "C3'" "C4'" "C5'" 111.000 3.000
S4M "C3'" "C4'" "O4'" 109.470 3.000
S4M "H4'" "C4'" "C5'" 108.340 3.000
S4M "H4'" "C4'" "O4'" 109.470 3.000
S4M "C5'" "C4'" "O4'" 109.470 3.000
S4M "C4'" "C5'" "H5'1" 109.470 3.000
S4M "C4'" "C5'" "H5'2" 109.470 3.000
S4M "C4'" "C5'" SD 109.500 3.000
S4M "H5'1" "C5'" "H5'2" 107.900 3.000
S4M "H5'1" "C5'" SD 109.500 3.000
S4M "H5'2" "C5'" SD 109.500 3.000
S4M "C5'" SD HSD 109.500 3.000
S4M "C5'" SD CE 109.500 3.000
S4M "C5'" SD CG 109.500 3.000
S4M HSD SD CE 109.500 3.000
S4M HSD SD CG 109.500 3.000
S4M CE SD CG 109.500 3.000
S4M SD CE HE3 109.500 3.000
S4M SD CE HE2 109.500 3.000
S4M SD CE HE1 109.500 3.000
S4M HE3 CE HE2 109.470 3.000
S4M HE3 CE HE1 109.470 3.000
S4M HE2 CE HE1 109.470 3.000
S4M SD CG HG1 109.500 3.000
S4M SD CG HG2 109.500 3.000
S4M SD CG CB 109.500 3.000
S4M HG1 CG HG2 107.900 3.000
S4M HG1 CG CB 109.470 3.000
S4M HG2 CG CB 109.470 3.000
S4M CG CB HB1 109.470 3.000
S4M CG CB HB2 109.470 3.000
S4M CG CB CA 111.000 3.000
S4M HB1 CB HB2 107.900 3.000
S4M HB1 CB CA 109.470 3.000
S4M HB2 CB CA 109.470 3.000
S4M CB CA HA1 109.470 3.000
S4M CB CA HA2 109.470 3.000
S4M CB CA N 109.470 3.000
S4M HA1 CA HA2 107.900 3.000
S4M HA1 CA N 109.470 3.000
S4M HA2 CA N 109.470 3.000
S4M CA N HN2 120.000 3.000
S4M CA N HN1 120.000 3.000
S4M HN2 N HN1 120.000 3.000
S4M "C3'" "C2'" "H2'" 108.340 3.000
S4M "C3'" "C2'" "O2'" 109.470 3.000
S4M "C3'" "C2'" "C1'" 111.000 3.000
S4M "H2'" "C2'" "O2'" 109.470 3.000
S4M "H2'" "C2'" "C1'" 108.340 3.000
S4M "O2'" "C2'" "C1'" 109.470 3.000
S4M "C2'" "O2'" "HO2'" 109.470 3.000
S4M "C2'" "C1'" "H1'" 108.340 3.000
S4M "C2'" "C1'" "O4'" 109.470 3.000
S4M "C2'" "C1'" N9 109.470 3.000
S4M "H1'" "C1'" "O4'" 109.470 3.000
S4M "H1'" "C1'" N9 109.470 3.000
S4M "O4'" "C1'" N9 109.470 3.000
S4M "C1'" "O4'" "C4'" 111.800 3.000
S4M "C1'" N9 C4 126.000 3.000
S4M "C1'" N9 C8 126.000 3.000
S4M C4 N9 C8 108.000 3.000
S4M N9 C4 C5 108.000 3.000
S4M N9 C4 N3 132.000 3.000
S4M C5 C4 N3 120.000 3.000
S4M C4 C5 N7 108.000 3.000
S4M C4 C5 C6 120.000 3.000
S4M N7 C5 C6 132.000 3.000
S4M C5 N7 C8 108.000 3.000
S4M N7 C8 H8 126.000 3.000
S4M N7 C8 N9 108.000 3.000
S4M H8 C8 N9 126.000 3.000
S4M C4 N3 C2 120.000 3.000
S4M N3 C2 H2 120.000 3.000
S4M N3 C2 N1 120.000 3.000
S4M H2 C2 N1 120.000 3.000
S4M C2 N1 C6 120.000 3.000
S4M N1 C6 N6 120.000 3.000
S4M N1 C6 C5 120.000 3.000
S4M N6 C6 C5 120.000 3.000
S4M C6 N6 HN62 120.000 3.000
S4M C6 N6 HN61 120.000 3.000
S4M HN62 N6 HN61 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
S4M var_1 "HO3'" "O3'" "C3'" "C2'" 120.554 20.000 1
S4M var_2 "O3'" "C3'" "C4'" "C5'" 90.000 20.000 3
S4M var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
S4M var_4 "C3'" "C4'" "C5'" SD 179.378 20.000 3
S4M var_5 "C4'" "C5'" SD CG 176.572 20.000 1
S4M var_6 "C5'" SD CE HE1 134.222 20.000 1
S4M var_7 "C5'" SD CG CB 68.641 20.000 1
S4M var_8 SD CG CB CA -179.085 20.000 3
S4M var_9 CG CB CA N 179.044 20.000 3
S4M var_10 CB CA N HN1 128.797 20.000 1
S4M var_11 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3
S4M var_12 "C3'" "C2'" "O2'" "HO2'" 65.350 20.000 1
S4M var_13 "C3'" "C2'" "C1'" N9 90.000 20.000 3
S4M var_14 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
S4M var_15 "C2'" "C1'" N9 C4 93.594 20.000 1
S4M CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
S4M CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
S4M CONST_3 N9 C4 C5 N7 0.000 0.000 0
S4M CONST_4 C4 C5 C6 N1 0.000 0.000 0
S4M CONST_5 C4 C5 N7 C8 0.000 0.000 0
S4M CONST_6 C5 N7 C8 N9 0.000 0.000 0
S4M CONST_7 N9 C4 N3 C2 180.000 0.000 0
S4M CONST_8 C4 N3 C2 N1 0.000 0.000 0
S4M CONST_9 N3 C2 N1 C6 0.000 0.000 0
S4M CONST_10 C2 N1 C6 N6 180.000 0.000 0
S4M CONST_11 N1 C6 N6 HN61 177.943 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
S4M chir_01 SD CG CE "C5'" positiv
S4M chir_02 "C4'" "C5'" "O4'" "C3'" negativ
S4M chir_03 "C1'" "O4'" "C2'" N9 positiv
S4M chir_04 "C2'" "C1'" "O2'" "C3'" positiv
S4M chir_05 "C3'" "C4'" "C2'" "O3'" 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
S4M plan-1 N 0.020
S4M plan-1 CA 0.020
S4M plan-1 HN1 0.020
S4M plan-1 HN2 0.020
S4M plan-2 N9 0.020
S4M plan-2 "C1'" 0.020
S4M plan-2 C8 0.020
S4M plan-2 C4 0.020
S4M plan-2 N7 0.020
S4M plan-2 H8 0.020
S4M plan-2 C5 0.020
S4M plan-2 C6 0.020
S4M plan-2 N3 0.020
S4M plan-2 C2 0.020
S4M plan-2 N1 0.020
S4M plan-2 N6 0.020
S4M plan-2 H2 0.020
S4M plan-2 HN62 0.020
S4M plan-2 HN61 0.020
S4M plan-3 N6 0.020
S4M plan-3 C6 0.020
S4M plan-3 HN61 0.020
S4M plan-3 HN62 0.020
# ------------------------------------------------------
|
