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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
L42 L42 '2-(acetylamino)-2-deoxy-3-O-(4-deoxy' non-polymer 50 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L42
#
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
L42 OCF O OC -0.500 0.000 0.000 0.000
L42 CCE C C 0.000 -1.212 -0.144 -0.272
L42 OCG O OC -0.500 -1.565 -0.394 -1.446
L42 CCD C C 0.000 -2.225 -0.019 0.790
L42 OCH O O2 0.000 -3.530 -0.180 0.461
L42 CCC C C1 0.000 -1.819 0.247 2.023
L42 HCC H H 0.000 -0.764 0.357 2.211
L42 CCA C CH1 0.000 -2.780 0.400 3.171
L42 HCA H H 0.000 -2.911 1.467 3.399
L42 OCB O OH1 0.000 -2.260 -0.272 4.320
L42 HCB H H 0.000 -1.407 0.113 4.560
L42 CBY C CH1 0.000 -4.132 -0.210 2.789
L42 HBY H H 0.000 -4.054 -1.307 2.779
L42 OBZ O OH1 0.000 -5.126 0.193 3.732
L42 HBZ H H 0.000 -4.884 -0.126 4.612
L42 CBX C CH1 0.000 -4.510 0.293 1.390
L42 HBX H H 0.000 -4.526 1.392 1.384
L42 OBO O O2 0.000 -5.798 -0.209 1.028
L42 CBG C CH1 0.000 -6.280 0.275 -0.226
L42 HBG H H 0.000 -5.431 0.476 -0.893
L42 CBF C CH1 0.000 -7.076 1.564 -0.005
L42 HBF H H 0.000 -7.895 1.374 0.702
L42 NBN N NH1 0.000 -6.193 2.600 0.535
L42 HBN H H 0.000 -5.198 2.555 0.363
L42 CBK C C 0.000 -6.706 3.613 1.261
L42 OBS O O 0.000 -7.900 3.668 1.465
L42 CBL C CH3 0.000 -5.797 4.678 1.817
L42 HBL3 H H 0.000 -6.370 5.389 2.355
L42 HBL2 H H 0.000 -5.087 4.235 2.467
L42 HBL1 H H 0.000 -5.291 5.163 1.022
L42 CBH C CH1 0.000 -7.195 -0.774 -0.863
L42 HBH H H 0.000 -6.618 -1.685 -1.076
L42 OBP O O2 0.000 -8.263 -1.085 0.034
L42 SBW S ST 0.000 -8.136 -2.447 0.700
L42 OBT O OS 0.000 -9.338 -2.651 1.430
L42 OBU O OH1 0.000 -7.021 -2.342 1.731
L42 HBU H H 0.000 -6.808 -3.113 2.245
L42 OBV O OS 0.000 -7.673 -3.342 -0.301
L42 CBI C CH1 0.000 -7.770 -0.216 -2.168
L42 HBI H H 0.000 -6.950 -0.015 -2.873
L42 CBJ C CH2 0.000 -8.731 -1.235 -2.781
L42 HBJ1 H H 0.000 -9.592 -1.365 -2.121
L42 HBJ2 H H 0.000 -8.219 -2.192 -2.902
L42 OBR O OH1 0.000 -9.174 -0.766 -4.056
L42 HBR H H 0.000 -9.782 -1.411 -4.442
L42 OBQ O O2 0.000 -8.472 0.999 -1.897
L42 CBE C CH1 0.000 -7.655 2.033 -1.343
L42 HBE H H 0.000 -6.834 2.263 -2.037
L42 OBM O OH1 0.000 -8.446 3.205 -1.136
L42 HBM H H 0.000 -8.811 3.501 -1.981
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
L42 OCF n/a CCE START
L42 CCE OCF CCD .
L42 OCG CCE . .
L42 CCD CCE CCC .
L42 OCH CCD . .
L42 CCC CCD CCA .
L42 HCC CCC . .
L42 CCA CCC CBY .
L42 HCA CCA . .
L42 OCB CCA HCB .
L42 HCB OCB . .
L42 CBY CCA CBX .
L42 HBY CBY . .
L42 OBZ CBY HBZ .
L42 HBZ OBZ . .
L42 CBX CBY OBO .
L42 HBX CBX . .
L42 OBO CBX CBG .
L42 CBG OBO CBH .
L42 HBG CBG . .
L42 CBF CBG NBN .
L42 HBF CBF . .
L42 NBN CBF CBK .
L42 HBN NBN . .
L42 CBK NBN CBL .
L42 OBS CBK . .
L42 CBL CBK HBL1 .
L42 HBL3 CBL . .
L42 HBL2 CBL . .
L42 HBL1 CBL . .
L42 CBH CBG CBI .
L42 HBH CBH . .
L42 OBP CBH SBW .
L42 SBW OBP OBV .
L42 OBT SBW . .
L42 OBU SBW HBU .
L42 HBU OBU . .
L42 OBV SBW . .
L42 CBI CBH OBQ .
L42 HBI CBI . .
L42 CBJ CBI OBR .
L42 HBJ1 CBJ . .
L42 HBJ2 CBJ . .
L42 OBR CBJ HBR .
L42 HBR OBR . .
L42 OBQ CBI CBE .
L42 CBE OBQ OBM .
L42 HBE CBE . .
L42 OBM CBE HBM .
L42 HBM OBM . END
L42 CBE CBF . ADD
L42 CBX OCH . 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
L42 OBM CBE single 1.432 0.020
L42 CBE CBF single 1.524 0.020
L42 CBE OBQ single 1.426 0.020
L42 NBN CBF single 1.450 0.020
L42 CBF CBG single 1.524 0.020
L42 CBK NBN single 1.330 0.020
L42 CBL CBK single 1.500 0.020
L42 OBS CBK double 1.220 0.020
L42 OBQ CBI single 1.426 0.020
L42 CBJ CBI single 1.524 0.020
L42 CBI CBH single 1.524 0.020
L42 OBR CBJ single 1.432 0.020
L42 OBP CBH single 1.426 0.020
L42 CBH CBG single 1.524 0.020
L42 SBW OBP single 1.535 0.020
L42 OBV SBW double 1.436 0.020
L42 OBU SBW single 1.635 0.020
L42 OBT SBW double 1.436 0.020
L42 CBG OBO single 1.426 0.020
L42 OBO CBX single 1.426 0.020
L42 CBX OCH single 1.426 0.020
L42 CBX CBY single 1.524 0.020
L42 OCH CCD single 1.454 0.020
L42 CCD CCE single 1.460 0.020
L42 CCC CCD double 1.340 0.020
L42 OCG CCE deloc 1.250 0.020
L42 CCE OCF deloc 1.250 0.020
L42 CCA CCC single 1.510 0.020
L42 OCB CCA single 1.432 0.020
L42 CBY CCA single 1.524 0.020
L42 OBZ CBY single 1.432 0.020
L42 HBM OBM single 0.967 0.020
L42 HBE CBE single 1.099 0.020
L42 HBF CBF single 1.099 0.020
L42 HBN NBN single 1.010 0.020
L42 HBG CBG single 1.099 0.020
L42 HBL1 CBL single 1.059 0.020
L42 HBL2 CBL single 1.059 0.020
L42 HBL3 CBL single 1.059 0.020
L42 HBI CBI single 1.099 0.020
L42 HBJ1 CBJ single 1.092 0.020
L42 HBJ2 CBJ single 1.092 0.020
L42 HBH CBH single 1.099 0.020
L42 HBR OBR single 0.967 0.020
L42 HBU OBU single 0.967 0.020
L42 HBX CBX single 1.099 0.020
L42 HBY CBY single 1.099 0.020
L42 HCC CCC single 1.077 0.020
L42 HCA CCA single 1.099 0.020
L42 HCB OCB single 0.967 0.020
L42 HBZ OBZ single 0.967 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
L42 OCF CCE OCG 123.000 3.000
L42 OCF CCE CCD 120.000 3.000
L42 OCG CCE CCD 120.000 3.000
L42 CCE CCD OCH 120.000 3.000
L42 CCE CCD CCC 120.000 3.000
L42 OCH CCD CCC 120.000 3.000
L42 CCD OCH CBX 111.800 3.000
L42 CCD CCC HCC 120.000 3.000
L42 CCD CCC CCA 120.500 3.000
L42 HCC CCC CCA 120.000 3.000
L42 CCC CCA HCA 108.810 3.000
L42 CCC CCA OCB 109.470 3.000
L42 CCC CCA CBY 109.470 3.000
L42 HCA CCA OCB 109.470 3.000
L42 HCA CCA CBY 108.340 3.000
L42 OCB CCA CBY 109.470 3.000
L42 CCA OCB HCB 109.470 3.000
L42 CCA CBY HBY 108.340 3.000
L42 CCA CBY OBZ 109.470 3.000
L42 CCA CBY CBX 111.000 3.000
L42 HBY CBY OBZ 109.470 3.000
L42 HBY CBY CBX 108.340 3.000
L42 OBZ CBY CBX 109.470 3.000
L42 CBY OBZ HBZ 109.470 3.000
L42 CBY CBX HBX 108.340 3.000
L42 CBY CBX OBO 109.470 3.000
L42 CBY CBX OCH 109.470 3.000
L42 HBX CBX OBO 109.470 3.000
L42 HBX CBX OCH 109.470 3.000
L42 OBO CBX OCH 109.470 3.000
L42 CBX OBO CBG 111.800 3.000
L42 OBO CBG HBG 109.470 3.000
L42 OBO CBG CBF 109.470 3.000
L42 OBO CBG CBH 109.470 3.000
L42 HBG CBG CBF 108.340 3.000
L42 HBG CBG CBH 108.340 3.000
L42 CBF CBG CBH 111.000 3.000
L42 CBG CBF HBF 108.340 3.000
L42 CBG CBF NBN 110.000 3.000
L42 CBG CBF CBE 111.000 3.000
L42 HBF CBF NBN 108.550 3.000
L42 HBF CBF CBE 108.340 3.000
L42 NBN CBF CBE 110.000 3.000
L42 CBF NBN HBN 118.500 3.000
L42 CBF NBN CBK 121.500 3.000
L42 HBN NBN CBK 120.000 3.000
L42 NBN CBK OBS 123.000 3.000
L42 NBN CBK CBL 116.500 3.000
L42 OBS CBK CBL 123.000 3.000
L42 CBK CBL HBL3 109.470 3.000
L42 CBK CBL HBL2 109.470 3.000
L42 CBK CBL HBL1 109.470 3.000
L42 HBL3 CBL HBL2 109.470 3.000
L42 HBL3 CBL HBL1 109.470 3.000
L42 HBL2 CBL HBL1 109.470 3.000
L42 CBG CBH HBH 108.340 3.000
L42 CBG CBH OBP 109.470 3.000
L42 CBG CBH CBI 111.000 3.000
L42 HBH CBH OBP 109.470 3.000
L42 HBH CBH CBI 108.340 3.000
L42 OBP CBH CBI 109.470 3.000
L42 CBH OBP SBW 120.000 3.000
L42 OBP SBW OBU 109.500 3.000
L42 OBP SBW OBT 109.500 3.000
L42 OBP SBW OBV 109.500 3.000
L42 OBU SBW OBT 109.500 3.000
L42 OBU SBW OBV 109.500 3.000
L42 OBT SBW OBV 109.500 3.000
L42 SBW OBU HBU 120.000 3.000
L42 CBH CBI HBI 108.340 3.000
L42 CBH CBI CBJ 111.000 3.000
L42 CBH CBI OBQ 109.470 3.000
L42 HBI CBI CBJ 108.340 3.000
L42 HBI CBI OBQ 109.470 3.000
L42 CBJ CBI OBQ 109.470 3.000
L42 CBI CBJ HBJ1 109.470 3.000
L42 CBI CBJ HBJ2 109.470 3.000
L42 CBI CBJ OBR 109.470 3.000
L42 HBJ1 CBJ HBJ2 107.900 3.000
L42 HBJ1 CBJ OBR 109.470 3.000
L42 HBJ2 CBJ OBR 109.470 3.000
L42 CBJ OBR HBR 109.470 3.000
L42 CBI OBQ CBE 111.800 3.000
L42 OBQ CBE HBE 109.470 3.000
L42 OBQ CBE OBM 109.470 3.000
L42 OBQ CBE CBF 109.470 3.000
L42 HBE CBE OBM 109.470 3.000
L42 HBE CBE CBF 108.340 3.000
L42 OBM CBE CBF 109.470 3.000
L42 CBE OBM HBM 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
L42 var_1 OCF CCE CCD CCC -0.040 20.000 1
L42 var_2 CCE CCD OCH CBX -150.000 20.000 1
L42 var_3 CCE CCD CCC CCA 180.000 20.000 1
L42 var_4 CCD CCC CCA CBY 30.000 20.000 1
L42 var_5 CCC CCA OCB HCB 59.989 20.000 1
L42 var_6 CCC CCA CBY CBX -60.000 20.000 3
L42 var_7 CCA CBY OBZ HBZ -61.125 20.000 1
L42 var_8 CCA CBY CBX OBO 180.000 20.000 3
L42 var_9 CBY CBX OCH CCD -60.000 20.000 1
L42 var_10 CBY CBX OBO CBG 176.151 20.000 1
L42 var_11 CBX OBO CBG CBH 150.437 20.000 1
L42 var_12 OBO CBG CBF NBN 60.000 20.000 3
L42 var_13 CBG CBF NBN CBK -155.232 20.000 3
L42 CONST_1 CBF NBN CBK CBL 180.000 0.000 0
L42 var_14 NBN CBK CBL HBL1 59.897 20.000 1
L42 var_15 OBO CBG CBH CBI 180.000 20.000 3
L42 var_16 CBG CBH OBP SBW -106.511 20.000 1
L42 var_17 CBH OBP SBW OBV -40.736 20.000 1
L42 var_18 OBP SBW OBU HBU 179.988 20.000 1
L42 var_19 CBG CBH CBI OBQ -60.000 20.000 3
L42 var_20 CBH CBI CBJ OBR -174.828 20.000 3
L42 var_21 CBI CBJ OBR HBR -179.926 20.000 1
L42 var_22 CBH CBI OBQ CBE 60.000 20.000 1
L42 var_23 CBI OBQ CBE OBM 180.000 20.000 1
L42 var_24 OBQ CBE CBF CBG 60.000 20.000 3
L42 var_25 OBQ CBE OBM HBM -60.043 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
L42 chir_01 CBE OBM CBF OBQ negativ
L42 chir_02 CBF CBE NBN CBG positiv
L42 chir_03 CBI OBQ CBJ CBH positiv
L42 chir_04 CBH CBI OBP CBG positiv
L42 chir_05 SBW OBP OBV OBU negativ
L42 chir_06 CBG CBF CBH OBO positiv
L42 chir_07 CBX OBO OCH CBY positiv
L42 chir_08 CCA CCC OCB CBY positiv
L42 chir_09 CBY CBX CCA OBZ 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
L42 plan-1 NBN 0.020
L42 plan-1 CBF 0.020
L42 plan-1 CBK 0.020
L42 plan-1 HBN 0.020
L42 plan-2 CBK 0.020
L42 plan-2 NBN 0.020
L42 plan-2 CBL 0.020
L42 plan-2 OBS 0.020
L42 plan-2 HBN 0.020
L42 plan-3 CCD 0.020
L42 plan-3 OCH 0.020
L42 plan-3 CCE 0.020
L42 plan-3 CCC 0.020
L42 plan-3 HCC 0.020
L42 plan-4 CCE 0.020
L42 plan-4 CCD 0.020
L42 plan-4 OCG 0.020
L42 plan-4 OCF 0.020
L42 plan-5 CCC 0.020
L42 plan-5 CCD 0.020
L42 plan-5 CCA 0.020
L42 plan-5 HCC 0.020
# ------------------------------------------------------
|
