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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
NSS NSS '5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADE' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NSS
#
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
NSS OD1 O O 0.000 0.000 0.000 0.000
NSS CG C C 0.000 0.537 -0.565 0.947
NSS ND2 N NH2 0.000 0.949 -1.881 0.915
NSS HD22 H H 0.000 0.819 -2.449 0.079
NSS HD21 H H 0.000 1.391 -2.310 1.727
NSS CB C CH2 0.000 0.808 0.089 2.291
NSS HB1 H H 0.000 1.879 0.010 2.487
NSS HB2 H H 0.000 0.258 -0.473 3.049
NSS CA C CH1 0.000 0.387 1.558 2.338
NSS HA H H 0.000 0.892 2.115 1.536
NSS N N NT3 1.000 0.790 2.110 3.668
NSS HN3 H H 0.000 1.028 3.111 3.569
NSS HN2 H H 0.000 0.008 2.007 4.336
NSS HN1 H H 0.000 1.613 1.595 4.021
NSS C C C 0.000 -1.117 1.693 2.187
NSS O O O 0.000 -1.919 1.099 2.901
NSS NAT N NH1 0.000 -1.509 2.588 1.141
NSS HAT H H 0.000 -0.779 3.039 0.609
NSS SBE S ST 0.000 -3.134 2.946 0.730
NSS OAX O OS 0.000 -3.962 2.706 1.898
NSS OAY O OS 0.000 -3.146 4.244 0.081
NSS "O5'" O O2 0.000 -3.497 1.815 -0.393
NSS "C5'" C CH2 0.000 -4.794 1.810 -0.970
NSS "H5'1" H H 0.000 -4.976 2.761 -1.474
NSS "H5'2" H H 0.000 -5.543 1.665 -0.187
NSS "C4'" C CH1 0.000 -4.886 0.674 -1.978
NSS "H4'" H H 0.000 -4.108 0.796 -2.745
NSS "O4'" O O2 0.000 -4.686 -0.575 -1.277
NSS "C1'" C CH1 0.000 -5.906 -1.339 -1.330
NSS "H1'" H H 0.000 -5.815 -2.101 -2.117
NSS "C2'" C CH1 0.000 -7.002 -0.358 -1.718
NSS "H2'" H H 0.000 -7.350 0.189 -0.830
NSS "O2'" O OH1 0.000 -8.090 -1.004 -2.345
NSS H1 H H 0.000 -7.768 -1.503 -3.106
NSS "C3'" C CH1 0.000 -6.254 0.579 -2.645
NSS "H3'" H H 0.000 -6.743 1.561 -2.719
NSS "O3'" O OH1 0.000 -6.101 -0.038 -3.924
NSS H2 H H 0.000 -6.702 0.379 -4.556
NSS N9 N NR5 0.000 -6.128 -2.004 -0.048
NSS C8 C CR15 0.000 -5.772 -1.522 1.185
NSS H8 H H 0.000 -5.276 -0.572 1.342
NSS N7 N NRD5 0.000 -6.102 -2.347 2.155
NSS C5 C CR56 0.000 -6.698 -3.412 1.526
NSS C4 C CR56 0.000 -6.724 -3.218 0.154
NSS C6 C CR6 0.000 -7.254 -4.593 2.005
NSS N6 N NH2 0.000 -7.270 -4.873 3.382
NSS HN62 H H 0.000 -6.466 -5.301 3.839
NSS HN61 H H 0.000 -8.087 -4.652 3.951
NSS N1 N NRD6 0.000 -7.781 -5.477 1.124
NSS C2 C CR16 0.000 -7.735 -5.153 -0.191
NSS H3 H H 0.000 -8.165 -5.882 -0.867
NSS N3 N NRD6 0.000 -7.227 -4.045 -0.773
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
NSS OD1 n/a CG START
NSS CG OD1 CB .
NSS ND2 CG HD21 .
NSS HD22 ND2 . .
NSS HD21 ND2 . .
NSS CB CG CA .
NSS HB1 CB . .
NSS HB2 CB . .
NSS CA CB C .
NSS HA CA . .
NSS N CA HN1 .
NSS HN3 N . .
NSS HN2 N . .
NSS HN1 N . .
NSS C CA NAT .
NSS O C . .
NSS NAT C SBE .
NSS HAT NAT . .
NSS SBE NAT "O5'" .
NSS OAX SBE . .
NSS OAY SBE . .
NSS "O5'" SBE "C5'" .
NSS "C5'" "O5'" "C4'" .
NSS "H5'1" "C5'" . .
NSS "H5'2" "C5'" . .
NSS "C4'" "C5'" "O4'" .
NSS "H4'" "C4'" . .
NSS "O4'" "C4'" "C1'" .
NSS "C1'" "O4'" N9 .
NSS "H1'" "C1'" . .
NSS "C2'" "C1'" "C3'" .
NSS "H2'" "C2'" . .
NSS "O2'" "C2'" H1 .
NSS H1 "O2'" . .
NSS "C3'" "C2'" "O3'" .
NSS "H3'" "C3'" . .
NSS "O3'" "C3'" H2 .
NSS H2 "O3'" . .
NSS N9 "C1'" C8 .
NSS C8 N9 N7 .
NSS H8 C8 . .
NSS N7 C8 C5 .
NSS C5 N7 C6 .
NSS C4 C5 . .
NSS C6 C5 N1 .
NSS N6 C6 HN61 .
NSS HN62 N6 . .
NSS HN61 N6 . .
NSS N1 C6 C2 .
NSS C2 N1 N3 .
NSS H3 C2 . .
NSS N3 C2 . END
NSS "C4'" "C3'" . ADD
NSS N9 C4 . ADD
NSS C4 N3 . 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
NSS OAX SBE double 1.436 0.020
NSS OAY SBE double 1.436 0.020
NSS SBE NAT single 1.600 0.020
NSS "O5'" SBE single 1.535 0.020
NSS NAT C single 1.330 0.020
NSS HAT NAT single 1.010 0.020
NSS O C double 1.220 0.020
NSS C CA single 1.500 0.020
NSS N CA single 1.488 0.020
NSS CA CB single 1.524 0.020
NSS HA CA single 1.099 0.020
NSS HN1 N single 1.033 0.020
NSS HN2 N single 1.033 0.020
NSS HN3 N single 1.033 0.020
NSS CB CG single 1.510 0.020
NSS HB1 CB single 1.092 0.020
NSS HB2 CB single 1.092 0.020
NSS CG OD1 double 1.220 0.020
NSS ND2 CG single 1.332 0.020
NSS HD21 ND2 single 1.010 0.020
NSS HD22 ND2 single 1.010 0.020
NSS "C5'" "O5'" single 1.426 0.020
NSS "C4'" "C5'" single 1.524 0.020
NSS "H5'1" "C5'" single 1.092 0.020
NSS "H5'2" "C5'" single 1.092 0.020
NSS "C4'" "C3'" single 1.524 0.020
NSS "O4'" "C4'" single 1.426 0.020
NSS "H4'" "C4'" single 1.099 0.020
NSS "O3'" "C3'" single 1.432 0.020
NSS "C3'" "C2'" single 1.524 0.020
NSS "H3'" "C3'" single 1.099 0.020
NSS H2 "O3'" single 0.967 0.020
NSS "O2'" "C2'" single 1.432 0.020
NSS "C2'" "C1'" single 1.524 0.020
NSS "H2'" "C2'" single 1.099 0.020
NSS H1 "O2'" single 0.967 0.020
NSS "C1'" "O4'" single 1.426 0.020
NSS N9 "C1'" single 1.485 0.020
NSS "H1'" "C1'" single 1.099 0.020
NSS N9 C4 single 1.337 0.020
NSS C8 N9 single 1.337 0.020
NSS C4 N3 single 1.355 0.020
NSS C4 C5 double 1.490 0.020
NSS N3 C2 double 1.337 0.020
NSS C2 N1 single 1.337 0.020
NSS H3 C2 single 1.083 0.020
NSS N1 C6 double 1.350 0.020
NSS N6 C6 single 1.355 0.020
NSS C6 C5 single 1.490 0.020
NSS HN61 N6 single 1.010 0.020
NSS HN62 N6 single 1.010 0.020
NSS C5 N7 single 1.350 0.020
NSS N7 C8 double 1.350 0.020
NSS H8 C8 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
NSS OD1 CG ND2 123.000 3.000
NSS OD1 CG CB 120.500 3.000
NSS ND2 CG CB 116.500 3.000
NSS CG ND2 HD22 120.000 3.000
NSS CG ND2 HD21 120.000 3.000
NSS HD22 ND2 HD21 120.000 3.000
NSS CG CB HB1 109.470 3.000
NSS CG CB HB2 109.470 3.000
NSS CG CB CA 109.470 3.000
NSS HB1 CB HB2 107.900 3.000
NSS HB1 CB CA 109.470 3.000
NSS HB2 CB CA 109.470 3.000
NSS CB CA HA 108.340 3.000
NSS CB CA N 110.000 3.000
NSS CB CA C 109.470 3.000
NSS HA CA N 108.550 3.000
NSS HA CA C 108.810 3.000
NSS N CA C 111.600 3.000
NSS CA N HN3 109.470 3.000
NSS CA N HN2 109.470 3.000
NSS CA N HN1 109.470 3.000
NSS HN3 N HN2 109.470 3.000
NSS HN3 N HN1 109.470 3.000
NSS HN2 N HN1 109.470 3.000
NSS CA C O 120.500 3.000
NSS CA C NAT 116.500 3.000
NSS O C NAT 123.000 3.000
NSS C NAT HAT 120.000 3.000
NSS C NAT SBE 120.000 3.000
NSS HAT NAT SBE 120.000 3.000
NSS NAT SBE OAX 109.500 3.000
NSS NAT SBE OAY 109.500 3.000
NSS NAT SBE "O5'" 109.500 3.000
NSS OAX SBE OAY 109.500 3.000
NSS OAX SBE "O5'" 109.500 3.000
NSS OAY SBE "O5'" 109.500 3.000
NSS SBE "O5'" "C5'" 120.000 3.000
NSS "O5'" "C5'" "H5'1" 109.470 3.000
NSS "O5'" "C5'" "H5'2" 109.470 3.000
NSS "O5'" "C5'" "C4'" 109.470 3.000
NSS "H5'1" "C5'" "H5'2" 107.900 3.000
NSS "H5'1" "C5'" "C4'" 109.470 3.000
NSS "H5'2" "C5'" "C4'" 109.470 3.000
NSS "C5'" "C4'" "H4'" 108.340 3.000
NSS "C5'" "C4'" "O4'" 109.470 3.000
NSS "C5'" "C4'" "C3'" 111.000 3.000
NSS "H4'" "C4'" "O4'" 109.470 3.000
NSS "H4'" "C4'" "C3'" 108.340 3.000
NSS "O4'" "C4'" "C3'" 109.470 3.000
NSS "C4'" "O4'" "C1'" 111.800 3.000
NSS "O4'" "C1'" "H1'" 109.470 3.000
NSS "O4'" "C1'" "C2'" 109.470 3.000
NSS "O4'" "C1'" N9 109.470 3.000
NSS "H1'" "C1'" "C2'" 108.340 3.000
NSS "H1'" "C1'" N9 109.470 3.000
NSS "C2'" "C1'" N9 109.470 3.000
NSS "C1'" "C2'" "H2'" 108.340 3.000
NSS "C1'" "C2'" "O2'" 109.470 3.000
NSS "C1'" "C2'" "C3'" 111.000 3.000
NSS "H2'" "C2'" "O2'" 109.470 3.000
NSS "H2'" "C2'" "C3'" 108.340 3.000
NSS "O2'" "C2'" "C3'" 109.470 3.000
NSS "C2'" "O2'" H1 109.470 3.000
NSS "C2'" "C3'" "H3'" 108.340 3.000
NSS "C2'" "C3'" "O3'" 109.470 3.000
NSS "C2'" "C3'" "C4'" 111.000 3.000
NSS "H3'" "C3'" "O3'" 109.470 3.000
NSS "H3'" "C3'" "C4'" 108.340 3.000
NSS "O3'" "C3'" "C4'" 109.470 3.000
NSS "C3'" "O3'" H2 109.470 3.000
NSS "C1'" N9 C8 126.000 3.000
NSS "C1'" N9 C4 126.000 3.000
NSS C8 N9 C4 108.000 3.000
NSS N9 C8 H8 126.000 3.000
NSS N9 C8 N7 108.000 3.000
NSS H8 C8 N7 126.000 3.000
NSS C8 N7 C5 108.000 3.000
NSS N7 C5 C4 108.000 3.000
NSS N7 C5 C6 132.000 3.000
NSS C4 C5 C6 120.000 3.000
NSS C5 C4 N9 108.000 3.000
NSS C5 C4 N3 120.000 3.000
NSS N9 C4 N3 132.000 3.000
NSS C5 C6 N6 120.000 3.000
NSS C5 C6 N1 120.000 3.000
NSS N6 C6 N1 120.000 3.000
NSS C6 N6 HN62 120.000 3.000
NSS C6 N6 HN61 120.000 3.000
NSS HN62 N6 HN61 120.000 3.000
NSS C6 N1 C2 120.000 3.000
NSS N1 C2 H3 120.000 3.000
NSS N1 C2 N3 120.000 3.000
NSS H3 C2 N3 120.000 3.000
NSS 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
NSS CONST_1 OD1 CG ND2 HD21 180.000 0.000 0
NSS var_1 OD1 CG CB CA -2.079 20.000 3
NSS var_2 CG CB CA C 64.843 20.000 3
NSS var_3 CB CA N HN1 28.108 20.000 1
NSS var_4 CB CA C NAT -126.658 20.000 3
NSS CONST_2 CA C NAT SBE 180.000 0.000 0
NSS var_5 C NAT SBE "O5'" -90.024 20.000 1
NSS var_6 NAT SBE "O5'" "C5'" 179.992 20.000 1
NSS var_7 SBE "O5'" "C5'" "C4'" -180.000 20.000 1
NSS var_8 "O5'" "C5'" "C4'" "O4'" 61.873 20.000 3
NSS var_9 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
NSS var_10 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
NSS var_11 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
NSS var_12 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
NSS var_13 "C1'" "C2'" "O2'" H1 -55.572 20.000 1
NSS var_14 "C1'" "C2'" "C3'" "O3'" 90.000 20.000 3
NSS var_15 "C2'" "C3'" "O3'" H2 106.254 20.000 1
NSS var_16 "O4'" "C1'" N9 C8 32.868 20.000 1
NSS CONST_3 "C1'" N9 C4 C5 180.000 0.000 0
NSS CONST_4 "C1'" N9 C8 N7 180.000 0.000 0
NSS CONST_5 N9 C8 N7 C5 0.000 0.000 0
NSS CONST_6 C8 N7 C5 C6 180.000 0.000 0
NSS CONST_7 N7 C5 C4 N9 0.000 0.000 0
NSS CONST_8 C5 C4 N3 C2 0.000 0.000 0
NSS CONST_9 N7 C5 C6 N1 180.000 0.000 0
NSS CONST_10 C5 C6 N6 HN61 95.156 0.000 0
NSS CONST_11 C5 C6 N1 C2 0.000 0.000 0
NSS CONST_12 C6 N1 C2 N3 0.000 0.000 0
NSS CONST_13 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
NSS chir_01 SBE OAX OAY NAT negativ
NSS chir_02 CA C N CB negativ
NSS chir_03 "C4'" "C5'" "C3'" "O4'" positiv
NSS chir_04 "C3'" "C4'" "O3'" "C2'" negativ
NSS chir_05 "C2'" "C3'" "O2'" "C1'" negativ
NSS chir_06 "C1'" "C2'" "O4'" N9 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
NSS plan-1 NAT 0.020
NSS plan-1 SBE 0.020
NSS plan-1 C 0.020
NSS plan-1 HAT 0.020
NSS plan-2 C 0.020
NSS plan-2 NAT 0.020
NSS plan-2 O 0.020
NSS plan-2 CA 0.020
NSS plan-2 HAT 0.020
NSS plan-3 CG 0.020
NSS plan-3 CB 0.020
NSS plan-3 OD1 0.020
NSS plan-3 ND2 0.020
NSS plan-3 HD22 0.020
NSS plan-3 HD21 0.020
NSS plan-4 ND2 0.020
NSS plan-4 CG 0.020
NSS plan-4 HD21 0.020
NSS plan-4 HD22 0.020
NSS plan-5 N9 0.020
NSS plan-5 "C1'" 0.020
NSS plan-5 C4 0.020
NSS plan-5 C8 0.020
NSS plan-5 N7 0.020
NSS plan-5 N3 0.020
NSS plan-5 C5 0.020
NSS plan-5 C2 0.020
NSS plan-5 N1 0.020
NSS plan-5 C6 0.020
NSS plan-5 H3 0.020
NSS plan-5 N6 0.020
NSS plan-5 H8 0.020
NSS plan-5 HN62 0.020
NSS plan-5 HN61 0.020
NSS plan-6 N6 0.020
NSS plan-6 C6 0.020
NSS plan-6 HN61 0.020
NSS plan-6 HN62 0.020
# ------------------------------------------------------
|
