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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
SLN SLN '1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-' non-polymer 64 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLN
#
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
SLN NA3 N NS -1.000 0.000 0.000 0.000
SLN NA2 N N 1.000 -0.772 0.807 -0.131
SLN NA1 N N 0.000 -1.544 1.613 -0.262
SLN CB4 C CR6 0.000 -1.910 1.976 -1.462
SLN CB3 C CR16 0.000 -2.923 3.034 -1.655
SLN HB3 H H 0.000 -3.380 3.519 -0.801
SLN CB2 C CR6 0.000 -3.273 3.387 -2.911
SLN NN1 N N 1.000 -4.288 4.445 -3.117
SLN ON2 O O 0.000 -5.176 4.327 -4.081
SLN ON1 O O -1.000 -4.301 5.505 -2.336
SLN CB5 C CR16 0.000 -1.321 1.339 -2.658
SLN HB5 H H 0.000 -0.576 0.561 -2.554
SLN CB6 C CR16 0.000 -1.725 1.741 -3.883
SLN HB6 H H 0.000 -1.298 1.279 -4.765
SLN CB1 C CR6 0.000 -2.695 2.753 -4.027
SLN N1 N NH1 0.000 -3.077 3.132 -5.280
SLN HN1 H H 0.000 -3.685 3.929 -5.403
SLN "C1'" C CH2 0.000 -2.606 2.384 -6.449
SLN H11 H H 0.000 -2.937 1.346 -6.373
SLN H12 H H 0.000 -1.515 2.415 -6.484
SLN "C2'" C CH1 0.000 -3.178 3.012 -7.721
SLN H21 H H 0.000 -2.845 4.057 -7.796
SLN O2 O O2 0.000 -4.605 2.970 -7.673
SLN PA P P 0.000 -5.118 4.494 -7.750
SLN O1A O OP -0.500 -4.756 5.071 -9.067
SLN O2A O OP -0.500 -4.480 5.287 -6.672
SLN O3A O O2 0.000 -6.717 4.532 -7.569
SLN PB P P 0.000 -7.114 6.061 -7.257
SLN O3B O OP -0.666 -6.375 6.978 -8.207
SLN O2B O OP -0.666 -6.735 6.400 -5.832
SLN O1B O OP -0.666 -8.605 6.242 -7.440
SLN C1A C CH2 0.000 -2.685 2.230 -8.941
SLN H1AA H H 0.000 -3.090 1.216 -8.911
SLN H2AA H H 0.000 -1.594 2.186 -8.928
SLN NB N NH1 0.000 -3.134 2.901 -10.164
SLN HNB H H 0.000 -3.682 3.747 -10.104
SLN C1B C C 0.000 -2.816 2.387 -11.368
SLN OC O O 0.000 -2.158 1.371 -11.440
SLN CA C CH1 0.000 -3.278 3.077 -12.627
SLN HCA H H 0.000 -4.178 3.674 -12.426
SLN CE C CT 0.000 -2.158 3.970 -13.191
SLN CE1 C CH3 0.000 -2.654 5.413 -13.313
SLN H3CE H H 0.000 -1.905 6.008 -13.768
SLN H2CE H H 0.000 -3.531 5.437 -13.907
SLN H1CE H H 0.000 -2.870 5.796 -12.349
SLN CE2 C CH3 0.000 -0.935 3.917 -12.272
SLN H6CE H H 0.000 -0.198 4.592 -12.622
SLN H5CE H H 0.000 -1.220 4.186 -11.287
SLN H4CE H H 0.000 -0.539 2.934 -12.267
SLN ND N NT 0.000 -1.812 3.445 -14.531
SLN OR O OH1 0.000 -1.622 4.604 -15.402
SLN HOR H H 0.000 -1.394 4.305 -16.293
SLN CC C CT 0.000 -3.026 2.736 -15.010
SLN CC2 C CH3 0.000 -4.054 3.732 -15.552
SLN H6CC H H 0.000 -4.420 4.330 -14.759
SLN H5CC H H 0.000 -3.597 4.352 -16.279
SLN H4CC H H 0.000 -4.859 3.204 -15.995
SLN CC1 C CH3 0.000 -2.662 1.704 -16.079
SLN H3CC H H 0.000 -1.941 1.031 -15.692
SLN H2CC H H 0.000 -3.529 1.165 -16.362
SLN H1CC H H 0.000 -2.262 2.197 -16.927
SLN CB C CH2 0.000 -3.560 2.037 -13.735
SLN HCB2 H H 0.000 -3.029 1.110 -13.511
SLN HCB1 H H 0.000 -4.633 1.838 -13.785
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
SLN NA3 n/a NA2 START
SLN NA2 NA3 NA1 .
SLN NA1 NA2 CB4 .
SLN CB4 NA1 CB5 .
SLN CB3 CB4 CB2 .
SLN HB3 CB3 . .
SLN CB2 CB3 NN1 .
SLN NN1 CB2 ON1 .
SLN ON2 NN1 . .
SLN ON1 NN1 . .
SLN CB5 CB4 CB6 .
SLN HB5 CB5 . .
SLN CB6 CB5 CB1 .
SLN HB6 CB6 . .
SLN CB1 CB6 N1 .
SLN N1 CB1 "C1'" .
SLN HN1 N1 . .
SLN "C1'" N1 "C2'" .
SLN H11 "C1'" . .
SLN H12 "C1'" . .
SLN "C2'" "C1'" C1A .
SLN H21 "C2'" . .
SLN O2 "C2'" PA .
SLN PA O2 O3A .
SLN O1A PA . .
SLN O2A PA . .
SLN O3A PA PB .
SLN PB O3A O1B .
SLN O3B PB . .
SLN O2B PB . .
SLN O1B PB . .
SLN C1A "C2'" NB .
SLN H1AA C1A . .
SLN H2AA C1A . .
SLN NB C1A C1B .
SLN HNB NB . .
SLN C1B NB CA .
SLN OC C1B . .
SLN CA C1B CE .
SLN HCA CA . .
SLN CE CA ND .
SLN CE1 CE H1CE .
SLN H3CE CE1 . .
SLN H2CE CE1 . .
SLN H1CE CE1 . .
SLN CE2 CE H4CE .
SLN H6CE CE2 . .
SLN H5CE CE2 . .
SLN H4CE CE2 . .
SLN ND CE CC .
SLN OR ND HOR .
SLN HOR OR . .
SLN CC ND CB .
SLN CC2 CC H4CC .
SLN H6CC CC2 . .
SLN H5CC CC2 . .
SLN H4CC CC2 . .
SLN CC1 CC H1CC .
SLN H3CC CC1 . .
SLN H2CC CC1 . .
SLN H1CC CC1 . .
SLN CB CC HCB1 .
SLN HCB2 CB . .
SLN HCB1 CB . END
SLN CA CB . ADD
SLN CB1 CB2 . 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
SLN O1B PB deloc 1.510 0.020
SLN O2B PB deloc 1.510 0.020
SLN O3B PB deloc 1.510 0.020
SLN PB O3A single 1.610 0.020
SLN O3A PA single 1.610 0.020
SLN O1A PA deloc 1.510 0.020
SLN O2A PA deloc 1.510 0.020
SLN PA O2 single 1.610 0.020
SLN O2 "C2'" single 1.426 0.020
SLN C1A "C2'" single 1.524 0.020
SLN "C2'" "C1'" single 1.524 0.020
SLN H21 "C2'" single 1.099 0.020
SLN NB C1A single 1.450 0.020
SLN H1AA C1A single 1.092 0.020
SLN H2AA C1A single 1.092 0.020
SLN C1B NB single 1.330 0.020
SLN HNB NB single 1.010 0.020
SLN OC C1B double 1.220 0.020
SLN CA C1B single 1.500 0.020
SLN CA CB single 1.524 0.020
SLN CE CA single 1.524 0.020
SLN HCA CA single 1.099 0.020
SLN CB CC single 1.524 0.020
SLN HCB1 CB single 1.092 0.020
SLN HCB2 CB single 1.092 0.020
SLN CC1 CC single 1.524 0.020
SLN CC2 CC single 1.524 0.020
SLN CC ND single 1.472 0.020
SLN H1CC CC1 single 1.059 0.020
SLN H2CC CC1 single 1.059 0.020
SLN H3CC CC1 single 1.059 0.020
SLN H4CC CC2 single 1.059 0.020
SLN H5CC CC2 single 1.059 0.020
SLN H6CC CC2 single 1.059 0.020
SLN OR ND single 1.460 0.020
SLN ND CE single 1.472 0.020
SLN HOR OR single 0.967 0.020
SLN CE1 CE single 1.524 0.020
SLN CE2 CE single 1.524 0.020
SLN H1CE CE1 single 1.059 0.020
SLN H2CE CE1 single 1.059 0.020
SLN H3CE CE1 single 1.059 0.020
SLN H4CE CE2 single 1.059 0.020
SLN H5CE CE2 single 1.059 0.020
SLN H6CE CE2 single 1.059 0.020
SLN "C1'" N1 single 1.450 0.020
SLN H11 "C1'" single 1.092 0.020
SLN H12 "C1'" single 1.092 0.020
SLN N1 CB1 single 1.350 0.020
SLN HN1 N1 single 1.010 0.020
SLN CB1 CB2 double 1.487 0.020
SLN CB1 CB6 single 1.390 0.020
SLN NN1 CB2 single 1.400 0.020
SLN CB2 CB3 single 1.390 0.020
SLN ON1 NN1 single 1.400 0.020
SLN ON2 NN1 double 1.220 0.020
SLN CB3 CB4 double 1.390 0.020
SLN HB3 CB3 single 1.083 0.020
SLN CB4 NA1 single 1.400 0.020
SLN CB5 CB4 single 1.390 0.020
SLN NA1 NA2 double 1.240 0.020
SLN NA2 NA3 double 1.295 0.020
SLN CB6 CB5 double 1.390 0.020
SLN HB5 CB5 single 1.083 0.020
SLN HB6 CB6 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
SLN NA3 NA2 NA1 120.000 3.000
SLN NA2 NA1 CB4 120.000 3.000
SLN NA1 CB4 CB3 120.000 3.000
SLN NA1 CB4 CB5 120.000 3.000
SLN CB3 CB4 CB5 120.000 3.000
SLN CB4 CB3 HB3 120.000 3.000
SLN CB4 CB3 CB2 120.000 3.000
SLN HB3 CB3 CB2 120.000 3.000
SLN CB3 CB2 NN1 120.000 3.000
SLN CB3 CB2 CB1 120.000 3.000
SLN NN1 CB2 CB1 120.000 3.000
SLN CB2 NN1 ON2 120.000 3.000
SLN CB2 NN1 ON1 120.000 3.000
SLN ON2 NN1 ON1 120.000 3.000
SLN CB4 CB5 HB5 120.000 3.000
SLN CB4 CB5 CB6 120.000 3.000
SLN HB5 CB5 CB6 120.000 3.000
SLN CB5 CB6 HB6 120.000 3.000
SLN CB5 CB6 CB1 120.000 3.000
SLN HB6 CB6 CB1 120.000 3.000
SLN CB6 CB1 N1 120.000 3.000
SLN CB6 CB1 CB2 120.000 3.000
SLN N1 CB1 CB2 120.000 3.000
SLN CB1 N1 HN1 120.000 3.000
SLN CB1 N1 "C1'" 120.000 3.000
SLN HN1 N1 "C1'" 118.500 3.000
SLN N1 "C1'" H11 109.470 3.000
SLN N1 "C1'" H12 109.470 3.000
SLN N1 "C1'" "C2'" 110.000 3.000
SLN H11 "C1'" H12 107.900 3.000
SLN H11 "C1'" "C2'" 109.470 3.000
SLN H12 "C1'" "C2'" 109.470 3.000
SLN "C1'" "C2'" H21 108.340 3.000
SLN "C1'" "C2'" O2 109.470 3.000
SLN "C1'" "C2'" C1A 109.470 3.000
SLN H21 "C2'" O2 109.470 3.000
SLN H21 "C2'" C1A 108.340 3.000
SLN O2 "C2'" C1A 109.470 3.000
SLN "C2'" O2 PA 120.500 3.000
SLN O2 PA O1A 108.200 3.000
SLN O2 PA O2A 108.200 3.000
SLN O2 PA O3A 102.600 3.000
SLN O1A PA O2A 119.900 3.000
SLN O1A PA O3A 108.200 3.000
SLN O2A PA O3A 108.200 3.000
SLN PA O3A PB 120.500 3.000
SLN O3A PB O3B 108.200 3.000
SLN O3A PB O2B 108.200 3.000
SLN O3A PB O1B 108.200 3.000
SLN O3B PB O2B 119.900 3.000
SLN O3B PB O1B 119.900 3.000
SLN O2B PB O1B 119.900 3.000
SLN "C2'" C1A H1AA 109.470 3.000
SLN "C2'" C1A H2AA 109.470 3.000
SLN "C2'" C1A NB 110.000 3.000
SLN H1AA C1A H2AA 107.900 3.000
SLN H1AA C1A NB 109.470 3.000
SLN H2AA C1A NB 109.470 3.000
SLN C1A NB HNB 118.500 3.000
SLN C1A NB C1B 121.500 3.000
SLN HNB NB C1B 120.000 3.000
SLN NB C1B OC 123.000 3.000
SLN NB C1B CA 116.500 3.000
SLN OC C1B CA 120.500 3.000
SLN C1B CA HCA 108.810 3.000
SLN C1B CA CE 109.470 3.000
SLN C1B CA CB 109.470 3.000
SLN HCA CA CE 108.340 3.000
SLN HCA CA CB 108.340 3.000
SLN CE CA CB 111.000 3.000
SLN CA CE CE1 111.000 3.000
SLN CA CE CE2 111.000 3.000
SLN CA CE ND 109.500 3.000
SLN CE1 CE CE2 111.000 3.000
SLN CE1 CE ND 109.500 3.000
SLN CE2 CE ND 109.500 3.000
SLN CE CE1 H3CE 109.470 3.000
SLN CE CE1 H2CE 109.470 3.000
SLN CE CE1 H1CE 109.470 3.000
SLN H3CE CE1 H2CE 109.470 3.000
SLN H3CE CE1 H1CE 109.470 3.000
SLN H2CE CE1 H1CE 109.470 3.000
SLN CE CE2 H6CE 109.470 3.000
SLN CE CE2 H5CE 109.470 3.000
SLN CE CE2 H4CE 109.470 3.000
SLN H6CE CE2 H5CE 109.470 3.000
SLN H6CE CE2 H4CE 109.470 3.000
SLN H5CE CE2 H4CE 109.470 3.000
SLN CE ND OR 109.500 3.000
SLN CE ND CC 109.500 3.000
SLN OR ND CC 109.500 3.000
SLN ND OR HOR 109.470 3.000
SLN ND CC CC2 109.500 3.000
SLN ND CC CC1 109.500 3.000
SLN ND CC CB 109.500 3.000
SLN CC2 CC CC1 111.000 3.000
SLN CC2 CC CB 111.000 3.000
SLN CC1 CC CB 111.000 3.000
SLN CC CC2 H6CC 109.470 3.000
SLN CC CC2 H5CC 109.470 3.000
SLN CC CC2 H4CC 109.470 3.000
SLN H6CC CC2 H5CC 109.470 3.000
SLN H6CC CC2 H4CC 109.470 3.000
SLN H5CC CC2 H4CC 109.470 3.000
SLN CC CC1 H3CC 109.470 3.000
SLN CC CC1 H2CC 109.470 3.000
SLN CC CC1 H1CC 109.470 3.000
SLN H3CC CC1 H2CC 109.470 3.000
SLN H3CC CC1 H1CC 109.470 3.000
SLN H2CC CC1 H1CC 109.470 3.000
SLN CC CB HCB2 109.470 3.000
SLN CC CB HCB1 109.470 3.000
SLN CC CB CA 111.000 3.000
SLN HCB2 CB HCB1 107.900 3.000
SLN HCB2 CB CA 109.470 3.000
SLN HCB1 CB CA 109.470 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
SLN CONST_1 NA3 NA2 NA1 CB4 -0.872 0.000 0
SLN var_1 NA2 NA1 CB4 CB5 -0.012 20.000 1
SLN CONST_2 NA1 CB4 CB3 CB2 180.000 0.000 0
SLN CONST_3 CB4 CB3 CB2 NN1 180.000 0.000 0
SLN var_2 CB3 CB2 NN1 ON1 39.054 20.000 1
SLN CONST_4 NA1 CB4 CB5 CB6 180.000 0.000 0
SLN CONST_5 CB4 CB5 CB6 CB1 0.000 0.000 0
SLN CONST_6 CB5 CB6 CB1 N1 180.000 0.000 0
SLN CONST_7 CB6 CB1 CB2 CB3 0.000 0.000 0
SLN var_3 CB6 CB1 N1 "C1'" 7.387 20.000 1
SLN var_4 CB1 N1 "C1'" "C2'" 179.978 20.000 3
SLN var_5 N1 "C1'" "C2'" C1A 179.993 20.000 3
SLN var_6 "C1'" "C2'" O2 PA 119.989 20.000 1
SLN var_7 "C2'" O2 PA O3A -174.976 20.000 1
SLN var_8 O2 PA O3A PB 165.023 20.000 1
SLN var_9 PA O3A PB O1B 164.977 20.000 1
SLN var_10 "C1'" "C2'" C1A NB -175.015 20.000 3
SLN var_11 "C2'" C1A NB C1B -179.992 20.000 3
SLN CONST_8 C1A NB C1B CA 180.000 0.000 0
SLN var_12 NB C1B CA CE 97.378 20.000 3
SLN var_13 C1B CA CB CC -150.000 20.000 3
SLN var_14 C1B CA CE ND 120.000 20.000 1
SLN var_15 CA CE CE1 H1CE 64.196 20.000 1
SLN var_16 CA CE CE2 H4CE 64.517 20.000 1
SLN var_17 CA CE ND CC 30.000 20.000 1
SLN var_18 CE ND OR HOR -179.969 20.000 1
SLN var_19 CE ND CC CB -30.000 20.000 1
SLN var_20 ND CC CC2 H4CC 173.181 20.000 1
SLN var_21 ND CC CC1 H1CC -63.694 20.000 1
SLN var_22 ND CC CB CA 30.000 20.000 1
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
SLN chir_01 "C2'" O2 C1A "C1'" positiv
SLN chir_02 CA C1B CB CE positiv
SLN chir_03 CC CB CC1 CC2 negativ
SLN chir_04 ND CC OR CE negativ
SLN chir_05 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
SLN plan-1 NB 0.020
SLN plan-1 C1A 0.020
SLN plan-1 C1B 0.020
SLN plan-1 HNB 0.020
SLN plan-2 C1B 0.020
SLN plan-2 NB 0.020
SLN plan-2 OC 0.020
SLN plan-2 CA 0.020
SLN plan-2 HNB 0.020
SLN plan-3 N1 0.020
SLN plan-3 "C1'" 0.020
SLN plan-3 CB1 0.020
SLN plan-3 HN1 0.020
SLN plan-4 CB1 0.020
SLN plan-4 N1 0.020
SLN plan-4 CB2 0.020
SLN plan-4 CB6 0.020
SLN plan-4 CB3 0.020
SLN plan-4 CB4 0.020
SLN plan-4 CB5 0.020
SLN plan-4 NN1 0.020
SLN plan-4 HB3 0.020
SLN plan-4 NA1 0.020
SLN plan-4 HB5 0.020
SLN plan-4 HB6 0.020
SLN plan-4 HN1 0.020
SLN plan-5 NN1 0.020
SLN plan-5 CB2 0.020
SLN plan-5 ON1 0.020
SLN plan-5 ON2 0.020
SLN plan-6 NA1 0.020
SLN plan-6 CB4 0.020
SLN plan-6 NA2 0.020
SLN plan-6 NA3 0.020
# ------------------------------------------------------
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