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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
2Z9 2Z9 '"N-acetyl-L-alpha-aspartyl-L-alpha-g' non-polymer 64 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2Z9
#
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
2Z9 OD21 O OC -0.500 0.000 0.000 0.000
2Z9 CG3 C C 0.000 -1.050 0.152 -0.662
2Z9 OD11 O OC -0.500 -2.046 0.698 -0.137
2Z9 CB3 C CH2 0.000 -1.118 -0.322 -2.091
2Z9 HB22 H H 0.000 -0.937 -1.398 -2.125
2Z9 HB32 H H 0.000 -0.357 0.193 -2.681
2Z9 CA3 C CH1 0.000 -2.503 -0.017 -2.665
2Z9 HA3 H H 0.000 -2.721 1.054 -2.548
2Z9 C4 C CH2 0.000 -2.531 -0.384 -4.150
2Z9 HXT H H 0.000 -1.843 0.264 -4.697
2Z9 H32 H H 0.000 -3.542 -0.250 -4.538
2Z9 O4 O OH1 0.000 -2.134 -1.747 -4.311
2Z9 H30 H H 0.000 -2.152 -1.979 -5.250
2Z9 N3 N NH1 0.000 -3.511 -0.801 -1.949
2Z9 H6 H H 0.000 -3.250 -1.664 -1.494
2Z9 C3 C C 0.000 -4.788 -0.371 -1.897
2Z9 O3 O O 0.000 -5.121 0.615 -2.519
2Z9 CA2 C CH1 0.000 -5.802 -1.117 -1.069
2Z9 HA2 H H 0.000 -5.336 -1.445 -0.129
2Z9 CB2 C CH1 0.000 -6.297 -2.338 -1.845
2Z9 HB H H 0.000 -5.438 -2.957 -2.141
2Z9 CG2 C CH3 0.000 -7.048 -1.877 -3.096
2Z9 HG23 H H 0.000 -7.392 -2.723 -3.634
2Z9 HG22 H H 0.000 -7.876 -1.281 -2.812
2Z9 HG21 H H 0.000 -6.399 -1.309 -3.710
2Z9 CG11 C CH3 0.000 -7.237 -3.159 -0.959
2Z9 HG13 H H 0.000 -7.493 -4.061 -1.454
2Z9 HG12 H H 0.000 -6.754 -3.385 -0.044
2Z9 HG11 H H 0.000 -8.117 -2.602 -0.765
2Z9 N2 N NH1 0.000 -6.932 -0.235 -0.772
2Z9 H5 H H 0.000 -7.143 0.540 -1.384
2Z9 C2 C C 0.000 -7.693 -0.459 0.319
2Z9 O2 O O 0.000 -7.441 -1.390 1.054
2Z9 CA1 C CH1 0.000 -8.857 0.448 0.625
2Z9 HA1 H H 0.000 -9.573 0.419 -0.209
2Z9 CB1 C CH2 0.000 -8.352 1.880 0.814
2Z9 HB21 H H 0.000 -7.781 2.183 -0.066
2Z9 HB31 H H 0.000 -7.710 1.925 1.696
2Z9 CG1 C CH2 0.000 -9.544 2.821 1.000
2Z9 HG2 H H 0.000 -10.114 2.516 1.881
2Z9 HG3 H H 0.000 -10.186 2.773 0.118
2Z9 CD C C 0.000 -9.046 4.231 1.186
2Z9 OE2 O OC -0.500 -9.862 5.165 1.356
2Z9 OE1 O OC -0.500 -7.818 4.468 1.170
2Z9 N1 N NH1 0.000 -9.519 -0.003 1.852
2Z9 H4 H H 0.000 -9.001 -0.532 2.539
2Z9 C1 C C 0.000 -10.817 0.290 2.064
2Z9 O1 O O 0.000 -11.437 0.927 1.240
2Z9 CA C CH1 0.000 -11.497 -0.174 3.326
2Z9 HA H H 0.000 -10.809 -0.061 4.175
2Z9 CB C CH2 0.000 -11.891 -1.645 3.182
2Z9 HB2 H H 0.000 -11.010 -2.234 2.920
2Z9 HB3 H H 0.000 -12.642 -1.745 2.395
2Z9 CG C C 0.000 -12.460 -2.142 4.487
2Z9 OD2 O OC -0.500 -12.847 -3.327 4.589
2Z9 OD1 O OC -0.500 -12.544 -1.370 5.468
2Z9 N N NH1 0.000 -12.697 0.634 3.559
2Z9 H H H 0.000 -12.783 1.178 4.406
2Z9 C C C 0.000 -13.686 0.649 2.644
2Z9 O O O 0.000 -13.582 -0.004 1.627
2Z9 CH3 C CH3 0.000 -14.923 1.475 2.886
2Z9 H3 H H 0.000 -15.399 1.149 3.774
2Z9 H2 H H 0.000 -14.655 2.495 2.984
2Z9 H1 H H 0.000 -15.589 1.363 2.069
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
2Z9 OD21 n/a CG3 START
2Z9 CG3 OD21 CB3 .
2Z9 OD11 CG3 . .
2Z9 CB3 CG3 CA3 .
2Z9 HB22 CB3 . .
2Z9 HB32 CB3 . .
2Z9 CA3 CB3 N3 .
2Z9 HA3 CA3 . .
2Z9 C4 CA3 O4 .
2Z9 HXT C4 . .
2Z9 H32 C4 . .
2Z9 O4 C4 H30 .
2Z9 H30 O4 . .
2Z9 N3 CA3 C3 .
2Z9 H6 N3 . .
2Z9 C3 N3 CA2 .
2Z9 O3 C3 . .
2Z9 CA2 C3 N2 .
2Z9 HA2 CA2 . .
2Z9 CB2 CA2 CG11 .
2Z9 HB CB2 . .
2Z9 CG2 CB2 HG21 .
2Z9 HG23 CG2 . .
2Z9 HG22 CG2 . .
2Z9 HG21 CG2 . .
2Z9 CG11 CB2 HG11 .
2Z9 HG13 CG11 . .
2Z9 HG12 CG11 . .
2Z9 HG11 CG11 . .
2Z9 N2 CA2 C2 .
2Z9 H5 N2 . .
2Z9 C2 N2 CA1 .
2Z9 O2 C2 . .
2Z9 CA1 C2 N1 .
2Z9 HA1 CA1 . .
2Z9 CB1 CA1 CG1 .
2Z9 HB21 CB1 . .
2Z9 HB31 CB1 . .
2Z9 CG1 CB1 CD .
2Z9 HG2 CG1 . .
2Z9 HG3 CG1 . .
2Z9 CD CG1 OE1 .
2Z9 OE2 CD . .
2Z9 OE1 CD . .
2Z9 N1 CA1 C1 .
2Z9 H4 N1 . .
2Z9 C1 N1 CA .
2Z9 O1 C1 . .
2Z9 CA C1 N .
2Z9 HA CA . .
2Z9 CB CA CG .
2Z9 HB2 CB . .
2Z9 HB3 CB . .
2Z9 CG CB OD1 .
2Z9 OD2 CG . .
2Z9 OD1 CG . .
2Z9 N CA C .
2Z9 H N . .
2Z9 C N CH3 .
2Z9 O C . .
2Z9 CH3 C H1 .
2Z9 H3 CH3 . .
2Z9 H2 CH3 . .
2Z9 H1 CH3 . END
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
2Z9 O C double 1.220 0.020
2Z9 CH3 C single 1.500 0.020
2Z9 C N single 1.330 0.020
2Z9 H1 CH3 single 1.059 0.020
2Z9 H2 CH3 single 1.059 0.020
2Z9 H3 CH3 single 1.059 0.020
2Z9 N CA single 1.450 0.020
2Z9 H N single 1.010 0.020
2Z9 CA C1 single 1.500 0.020
2Z9 CB CA single 1.524 0.020
2Z9 HA CA single 1.099 0.020
2Z9 O1 C1 double 1.220 0.020
2Z9 C1 N1 single 1.330 0.020
2Z9 CG CB single 1.510 0.020
2Z9 HB2 CB single 1.092 0.020
2Z9 HB3 CB single 1.092 0.020
2Z9 OD1 CG deloc 1.250 0.020
2Z9 OD2 CG deloc 1.250 0.020
2Z9 N1 CA1 single 1.450 0.020
2Z9 H4 N1 single 1.010 0.020
2Z9 CA1 C2 single 1.500 0.020
2Z9 CB1 CA1 single 1.524 0.020
2Z9 HA1 CA1 single 1.099 0.020
2Z9 O2 C2 double 1.220 0.020
2Z9 C2 N2 single 1.330 0.020
2Z9 CG1 CB1 single 1.524 0.020
2Z9 HB21 CB1 single 1.092 0.020
2Z9 HB31 CB1 single 1.092 0.020
2Z9 CD CG1 single 1.510 0.020
2Z9 HG2 CG1 single 1.092 0.020
2Z9 HG3 CG1 single 1.092 0.020
2Z9 OE1 CD deloc 1.250 0.020
2Z9 OE2 CD deloc 1.250 0.020
2Z9 N2 CA2 single 1.450 0.020
2Z9 H5 N2 single 1.010 0.020
2Z9 CA2 C3 single 1.500 0.020
2Z9 CB2 CA2 single 1.524 0.020
2Z9 HA2 CA2 single 1.099 0.020
2Z9 O3 C3 double 1.220 0.020
2Z9 C3 N3 single 1.330 0.020
2Z9 CG11 CB2 single 1.524 0.020
2Z9 CG2 CB2 single 1.524 0.020
2Z9 HB CB2 single 1.099 0.020
2Z9 HG11 CG11 single 1.059 0.020
2Z9 HG12 CG11 single 1.059 0.020
2Z9 HG13 CG11 single 1.059 0.020
2Z9 HG21 CG2 single 1.059 0.020
2Z9 HG22 CG2 single 1.059 0.020
2Z9 HG23 CG2 single 1.059 0.020
2Z9 N3 CA3 single 1.450 0.020
2Z9 H6 N3 single 1.010 0.020
2Z9 C4 CA3 single 1.524 0.020
2Z9 CA3 CB3 single 1.524 0.020
2Z9 HA3 CA3 single 1.099 0.020
2Z9 O4 C4 single 1.432 0.020
2Z9 CB3 CG3 single 1.510 0.020
2Z9 HB22 CB3 single 1.092 0.020
2Z9 HB32 CB3 single 1.092 0.020
2Z9 OD11 CG3 deloc 1.250 0.020
2Z9 CG3 OD21 deloc 1.250 0.020
2Z9 H30 O4 single 0.967 0.020
2Z9 HXT C4 single 1.092 0.020
2Z9 H32 C4 single 1.092 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
2Z9 OD21 CG3 OD11 123.000 3.000
2Z9 OD21 CG3 CB3 118.500 3.000
2Z9 OD11 CG3 CB3 118.500 3.000
2Z9 CG3 CB3 HB22 109.470 3.000
2Z9 CG3 CB3 HB32 109.470 3.000
2Z9 CG3 CB3 CA3 109.470 3.000
2Z9 HB22 CB3 HB32 107.900 3.000
2Z9 HB22 CB3 CA3 109.470 3.000
2Z9 HB32 CB3 CA3 109.470 3.000
2Z9 CB3 CA3 HA3 108.340 3.000
2Z9 CB3 CA3 C4 109.470 3.000
2Z9 CB3 CA3 N3 110.000 3.000
2Z9 HA3 CA3 C4 108.340 3.000
2Z9 HA3 CA3 N3 108.550 3.000
2Z9 C4 CA3 N3 110.000 3.000
2Z9 CA3 C4 HXT 109.470 3.000
2Z9 CA3 C4 H32 109.470 3.000
2Z9 CA3 C4 O4 109.470 3.000
2Z9 HXT C4 H32 107.900 3.000
2Z9 HXT C4 O4 109.470 3.000
2Z9 H32 C4 O4 109.470 3.000
2Z9 C4 O4 H30 109.470 3.000
2Z9 CA3 N3 H6 118.500 3.000
2Z9 CA3 N3 C3 121.500 3.000
2Z9 H6 N3 C3 120.000 3.000
2Z9 N3 C3 O3 123.000 3.000
2Z9 N3 C3 CA2 116.500 3.000
2Z9 O3 C3 CA2 120.500 3.000
2Z9 C3 CA2 HA2 108.810 3.000
2Z9 C3 CA2 CB2 109.470 3.000
2Z9 C3 CA2 N2 111.600 3.000
2Z9 HA2 CA2 CB2 108.340 3.000
2Z9 HA2 CA2 N2 108.550 3.000
2Z9 CB2 CA2 N2 110.000 3.000
2Z9 CA2 CB2 HB 108.340 3.000
2Z9 CA2 CB2 CG2 111.000 3.000
2Z9 CA2 CB2 CG11 111.000 3.000
2Z9 HB CB2 CG2 108.340 3.000
2Z9 HB CB2 CG11 108.340 3.000
2Z9 CG2 CB2 CG11 111.000 3.000
2Z9 CB2 CG2 HG23 109.470 3.000
2Z9 CB2 CG2 HG22 109.470 3.000
2Z9 CB2 CG2 HG21 109.470 3.000
2Z9 HG23 CG2 HG22 109.470 3.000
2Z9 HG23 CG2 HG21 109.470 3.000
2Z9 HG22 CG2 HG21 109.470 3.000
2Z9 CB2 CG11 HG13 109.470 3.000
2Z9 CB2 CG11 HG12 109.470 3.000
2Z9 CB2 CG11 HG11 109.470 3.000
2Z9 HG13 CG11 HG12 109.470 3.000
2Z9 HG13 CG11 HG11 109.470 3.000
2Z9 HG12 CG11 HG11 109.470 3.000
2Z9 CA2 N2 H5 118.500 3.000
2Z9 CA2 N2 C2 121.500 3.000
2Z9 H5 N2 C2 120.000 3.000
2Z9 N2 C2 O2 123.000 3.000
2Z9 N2 C2 CA1 116.500 3.000
2Z9 O2 C2 CA1 120.500 3.000
2Z9 C2 CA1 HA1 108.810 3.000
2Z9 C2 CA1 CB1 109.470 3.000
2Z9 C2 CA1 N1 111.600 3.000
2Z9 HA1 CA1 CB1 108.340 3.000
2Z9 HA1 CA1 N1 108.550 3.000
2Z9 CB1 CA1 N1 110.000 3.000
2Z9 CA1 CB1 HB21 109.470 3.000
2Z9 CA1 CB1 HB31 109.470 3.000
2Z9 CA1 CB1 CG1 111.000 3.000
2Z9 HB21 CB1 HB31 107.900 3.000
2Z9 HB21 CB1 CG1 109.470 3.000
2Z9 HB31 CB1 CG1 109.470 3.000
2Z9 CB1 CG1 HG2 109.470 3.000
2Z9 CB1 CG1 HG3 109.470 3.000
2Z9 CB1 CG1 CD 109.470 3.000
2Z9 HG2 CG1 HG3 107.900 3.000
2Z9 HG2 CG1 CD 109.470 3.000
2Z9 HG3 CG1 CD 109.470 3.000
2Z9 CG1 CD OE2 118.500 3.000
2Z9 CG1 CD OE1 118.500 3.000
2Z9 OE2 CD OE1 123.000 3.000
2Z9 CA1 N1 H4 118.500 3.000
2Z9 CA1 N1 C1 121.500 3.000
2Z9 H4 N1 C1 120.000 3.000
2Z9 N1 C1 O1 123.000 3.000
2Z9 N1 C1 CA 116.500 3.000
2Z9 O1 C1 CA 120.500 3.000
2Z9 C1 CA HA 108.810 3.000
2Z9 C1 CA CB 109.470 3.000
2Z9 C1 CA N 111.600 3.000
2Z9 HA CA CB 108.340 3.000
2Z9 HA CA N 108.550 3.000
2Z9 CB CA N 110.000 3.000
2Z9 CA CB HB2 109.470 3.000
2Z9 CA CB HB3 109.470 3.000
2Z9 CA CB CG 109.470 3.000
2Z9 HB2 CB HB3 107.900 3.000
2Z9 HB2 CB CG 109.470 3.000
2Z9 HB3 CB CG 109.470 3.000
2Z9 CB CG OD2 118.500 3.000
2Z9 CB CG OD1 118.500 3.000
2Z9 OD2 CG OD1 123.000 3.000
2Z9 CA N H 118.500 3.000
2Z9 CA N C 121.500 3.000
2Z9 H N C 120.000 3.000
2Z9 N C O 123.000 3.000
2Z9 N C CH3 116.500 3.000
2Z9 O C CH3 123.000 3.000
2Z9 C CH3 H3 109.470 3.000
2Z9 C CH3 H2 109.470 3.000
2Z9 C CH3 H1 109.470 3.000
2Z9 H3 CH3 H2 109.470 3.000
2Z9 H3 CH3 H1 109.470 3.000
2Z9 H2 CH3 H1 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
2Z9 var_1 OD21 CG3 CB3 CA3 179.972 20.000 3
2Z9 var_2 CG3 CB3 CA3 N3 -65.008 20.000 3
2Z9 var_3 CB3 CA3 C4 O4 54.994 20.000 3
2Z9 var_4 CA3 C4 O4 H30 179.986 20.000 1
2Z9 var_5 CB3 CA3 N3 C3 154.973 20.000 3
2Z9 CONST_1 CA3 N3 C3 CA2 180.000 0.000 0
2Z9 var_6 N3 C3 CA2 N2 159.435 20.000 3
2Z9 var_7 C3 CA2 CB2 CG11 175.293 20.000 3
2Z9 var_8 CA2 CB2 CG2 HG21 60.013 20.000 3
2Z9 var_9 CA2 CB2 CG11 HG11 66.420 20.000 3
2Z9 var_10 C3 CA2 N2 C2 -154.960 20.000 3
2Z9 CONST_2 CA2 N2 C2 CA1 180.000 0.000 0
2Z9 var_11 N2 C2 CA1 N1 179.992 20.000 3
2Z9 var_12 C2 CA1 CB1 CG1 174.998 20.000 3
2Z9 var_13 CA1 CB1 CG1 CD -179.978 20.000 3
2Z9 var_14 CB1 CG1 CD OE1 0.000 20.000 3
2Z9 var_15 C2 CA1 N1 C1 -155.030 20.000 3
2Z9 CONST_3 CA1 N1 C1 CA 180.000 0.000 0
2Z9 var_16 N1 C1 CA N 159.984 20.000 3
2Z9 var_17 C1 CA CB CG 174.993 20.000 3
2Z9 var_18 CA CB CG OD1 0.052 20.000 3
2Z9 var_19 C1 CA N C 60.045 20.000 3
2Z9 CONST_4 CA N C CH3 180.000 0.000 0
2Z9 var_20 N C CH3 H1 -179.729 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
2Z9 chir_01 CA N C1 CB positiv
2Z9 chir_02 CA1 N1 C2 CB1 positiv
2Z9 chir_03 CA2 N2 C3 CB2 positiv
2Z9 chir_04 CB2 CA2 CG11 CG2 negativ
2Z9 chir_05 CA3 N3 C4 CB3 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
2Z9 plan-1 C 0.020
2Z9 plan-1 O 0.020
2Z9 plan-1 CH3 0.020
2Z9 plan-1 N 0.020
2Z9 plan-1 H 0.020
2Z9 plan-2 N 0.020
2Z9 plan-2 C 0.020
2Z9 plan-2 CA 0.020
2Z9 plan-2 H 0.020
2Z9 plan-3 C1 0.020
2Z9 plan-3 CA 0.020
2Z9 plan-3 O1 0.020
2Z9 plan-3 N1 0.020
2Z9 plan-3 H4 0.020
2Z9 plan-4 CG 0.020
2Z9 plan-4 CB 0.020
2Z9 plan-4 OD1 0.020
2Z9 plan-4 OD2 0.020
2Z9 plan-5 N1 0.020
2Z9 plan-5 C1 0.020
2Z9 plan-5 CA1 0.020
2Z9 plan-5 H4 0.020
2Z9 plan-6 C2 0.020
2Z9 plan-6 CA1 0.020
2Z9 plan-6 O2 0.020
2Z9 plan-6 N2 0.020
2Z9 plan-6 H5 0.020
2Z9 plan-7 CD 0.020
2Z9 plan-7 CG1 0.020
2Z9 plan-7 OE1 0.020
2Z9 plan-7 OE2 0.020
2Z9 plan-8 N2 0.020
2Z9 plan-8 C2 0.020
2Z9 plan-8 CA2 0.020
2Z9 plan-8 H5 0.020
2Z9 plan-9 C3 0.020
2Z9 plan-9 CA2 0.020
2Z9 plan-9 O3 0.020
2Z9 plan-9 N3 0.020
2Z9 plan-9 H6 0.020
2Z9 plan-10 N3 0.020
2Z9 plan-10 C3 0.020
2Z9 plan-10 CA3 0.020
2Z9 plan-10 H6 0.020
2Z9 plan-11 CG3 0.020
2Z9 plan-11 CB3 0.020
2Z9 plan-11 OD11 0.020
2Z9 plan-11 OD21 0.020
# ------------------------------------------------------
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