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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
RDF RDF 'N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXY' non-polymer 70 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RDF
#
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
RDF OXT O OC -0.500 0.000 0.000 0.000
RDF C7 C C 0.000 -1.044 0.501 -0.473
RDF O6 O OC -0.500 -1.173 1.744 -0.530
RDF CA1 C CH1 0.000 -2.148 -0.395 -0.974
RDF HA1 H H 0.000 -2.507 -1.030 -0.152
RDF CB1 C CH2 0.000 -1.616 -1.276 -2.106
RDF HB21 H H 0.000 -0.736 -1.821 -1.758
RDF HB31 H H 0.000 -1.341 -0.648 -2.956
RDF CG1 C CR5 0.000 -2.682 -2.254 -2.525
RDF CD21 C CR56 0.000 -3.765 -2.008 -3.481
RDF CE3 C CR16 0.000 -4.145 -0.909 -4.253
RDF HE3 H H 0.000 -3.579 0.012 -4.204
RDF CZ3 C CR16 0.000 -5.236 -1.001 -5.071
RDF HZ3 H H 0.000 -5.531 -0.148 -5.670
RDF CH2 C CR16 0.000 -5.969 -2.178 -5.141
RDF HH2 H H 0.000 -6.831 -2.234 -5.793
RDF CZ2 C CR16 0.000 -5.610 -3.274 -4.389
RDF HZ2 H H 0.000 -6.187 -4.188 -4.451
RDF CE2 C CR56 0.000 -4.503 -3.204 -3.549
RDF NE1 N NR15 0.000 -3.905 -4.099 -2.691
RDF HE1 H H 0.000 -4.228 -5.074 -2.525
RDF CD11 C CR15 0.000 -2.824 -3.516 -2.088
RDF HD1 H H 0.000 -2.179 -4.001 -1.365
RDF N1 N NH1 0.000 -3.254 0.427 -1.475
RDF H6 H H 0.000 -3.314 0.649 -2.459
RDF C C C 0.000 -4.190 0.887 -0.622
RDF O O O 0.000 -4.118 0.623 0.559
RDF CA C CH1 0.000 -5.326 1.733 -1.137
RDF HA H H 0.000 -5.901 1.161 -1.879
RDF CB C CH2 0.000 -4.767 2.998 -1.789
RDF HB2 H H 0.000 -4.024 2.721 -2.540
RDF HB3 H H 0.000 -4.297 3.622 -1.027
RDF CG C CH1 0.000 -5.904 3.773 -2.457
RDF HG H H 0.000 -6.627 4.094 -1.693
RDF CD2 C CH3 0.000 -6.606 2.874 -3.476
RDF HD23 H H 0.000 -7.328 3.437 -4.008
RDF HD22 H H 0.000 -5.892 2.486 -4.156
RDF HD21 H H 0.000 -7.084 2.073 -2.973
RDF CD1 C CH3 0.000 -5.335 5.003 -3.168
RDF HD13 H H 0.000 -6.129 5.586 -3.559
RDF HD12 H H 0.000 -4.778 5.584 -2.480
RDF HD11 H H 0.000 -4.703 4.693 -3.960
RDF N N NH1 0.000 -6.205 2.106 -0.020
RDF H H H 0.000 -5.897 2.586 0.814
RDF P P P 0.000 -7.792 1.626 -0.313
RDF O1P O O 0.000 -7.814 0.645 -1.420
RDF O2P O OH1 0.000 -8.674 2.911 -0.716
RDF HOP2 H H 0.000 -8.763 3.650 -0.098
RDF O1 O O2 0.000 -8.402 0.950 1.015
RDF C1 C CH1 0.000 -7.956 -0.308 1.524
RDF H1 H H 0.000 -6.920 -0.486 1.204
RDF O5 O O2 0.000 -8.794 -1.349 1.022
RDF C5 C CH1 0.000 -10.175 -1.201 1.359
RDF H5 H H 0.000 -10.548 -0.246 0.965
RDF C6 C CH3 0.000 -10.977 -2.352 0.748
RDF H63 H H 0.000 -10.869 -2.338 -0.306
RDF H62 H H 0.000 -10.618 -3.274 1.127
RDF H61 H H 0.000 -12.001 -2.242 0.999
RDF C4 C CH1 0.000 -10.332 -1.222 2.883
RDF H4 H H 0.000 -9.998 -2.193 3.274
RDF O4 O OH1 0.000 -11.705 -1.015 3.223
RDF HO4 H H 0.000 -12.241 -1.722 2.839
RDF C3 C CH1 0.000 -9.479 -0.104 3.491
RDF H3 H H 0.000 -9.846 0.871 3.140
RDF O3 O OH1 0.000 -9.562 -0.162 4.916
RDF HO3 H H 0.000 -9.018 0.540 5.298
RDF C2 C CH1 0.000 -8.023 -0.292 3.053
RDF H2 H H 0.000 -7.413 0.536 3.440
RDF O2 O OH1 0.000 -7.527 -1.531 3.566
RDF HO2 H H 0.000 -6.610 -1.651 3.285
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
RDF OXT n/a C7 START
RDF C7 OXT CA1 .
RDF O6 C7 . .
RDF CA1 C7 N1 .
RDF HA1 CA1 . .
RDF CB1 CA1 CG1 .
RDF HB21 CB1 . .
RDF HB31 CB1 . .
RDF CG1 CB1 CD21 .
RDF CD21 CG1 CE3 .
RDF CE3 CD21 CZ3 .
RDF HE3 CE3 . .
RDF CZ3 CE3 CH2 .
RDF HZ3 CZ3 . .
RDF CH2 CZ3 CZ2 .
RDF HH2 CH2 . .
RDF CZ2 CH2 CE2 .
RDF HZ2 CZ2 . .
RDF CE2 CZ2 NE1 .
RDF NE1 CE2 CD11 .
RDF HE1 NE1 . .
RDF CD11 NE1 HD1 .
RDF HD1 CD11 . .
RDF N1 CA1 C .
RDF H6 N1 . .
RDF C N1 CA .
RDF O C . .
RDF CA C N .
RDF HA CA . .
RDF CB CA CG .
RDF HB2 CB . .
RDF HB3 CB . .
RDF CG CB CD1 .
RDF HG CG . .
RDF CD2 CG HD21 .
RDF HD23 CD2 . .
RDF HD22 CD2 . .
RDF HD21 CD2 . .
RDF CD1 CG HD11 .
RDF HD13 CD1 . .
RDF HD12 CD1 . .
RDF HD11 CD1 . .
RDF N CA P .
RDF H N . .
RDF P N O1 .
RDF O1P P . .
RDF O2P P HOP2 .
RDF HOP2 O2P . .
RDF O1 P C1 .
RDF C1 O1 O5 .
RDF H1 C1 . .
RDF O5 C1 C5 .
RDF C5 O5 C4 .
RDF H5 C5 . .
RDF C6 C5 H61 .
RDF H63 C6 . .
RDF H62 C6 . .
RDF H61 C6 . .
RDF C4 C5 C3 .
RDF H4 C4 . .
RDF O4 C4 HO4 .
RDF HO4 O4 . .
RDF C3 C4 C2 .
RDF H3 C3 . .
RDF O3 C3 HO3 .
RDF HO3 O3 . .
RDF C2 C3 O2 .
RDF H2 C2 . .
RDF O2 C2 HO2 .
RDF HO2 O2 . END
RDF C1 C2 . ADD
RDF CG1 CD11 . ADD
RDF CD21 CE2 . 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
RDF C1 O1 single 1.426 0.020
RDF C1 C2 single 1.524 0.020
RDF O5 C1 single 1.426 0.020
RDF H1 C1 single 1.099 0.020
RDF O1 P single 1.610 0.020
RDF O2 C2 single 1.432 0.020
RDF C2 C3 single 1.524 0.020
RDF H2 C2 single 1.099 0.020
RDF HO2 O2 single 0.967 0.020
RDF O3 C3 single 1.432 0.020
RDF C3 C4 single 1.524 0.020
RDF H3 C3 single 1.099 0.020
RDF HO3 O3 single 0.967 0.020
RDF O4 C4 single 1.432 0.020
RDF C4 C5 single 1.524 0.020
RDF H4 C4 single 1.099 0.020
RDF HO4 O4 single 0.967 0.020
RDF C5 O5 single 1.426 0.020
RDF C6 C5 single 1.524 0.020
RDF H5 C5 single 1.099 0.020
RDF H61 C6 single 1.059 0.020
RDF H62 C6 single 1.059 0.020
RDF H63 C6 single 1.059 0.020
RDF O1P P double 1.480 0.020
RDF O2P P single 1.610 0.020
RDF HOP2 O2P single 0.967 0.020
RDF N CA single 1.450 0.020
RDF H N single 1.010 0.020
RDF CA C single 1.500 0.020
RDF CB CA single 1.524 0.020
RDF HA CA single 1.099 0.020
RDF O C double 1.220 0.020
RDF CG CB single 1.524 0.020
RDF HB2 CB single 1.092 0.020
RDF HB3 CB single 1.092 0.020
RDF CD1 CG single 1.524 0.020
RDF CD2 CG single 1.524 0.020
RDF HG CG single 1.099 0.020
RDF HD11 CD1 single 1.059 0.020
RDF HD12 CD1 single 1.059 0.020
RDF HD13 CD1 single 1.059 0.020
RDF HD21 CD2 single 1.059 0.020
RDF HD22 CD2 single 1.059 0.020
RDF HD23 CD2 single 1.059 0.020
RDF N1 CA1 single 1.450 0.020
RDF H6 N1 single 1.010 0.020
RDF CA1 C7 single 1.500 0.020
RDF CB1 CA1 single 1.524 0.020
RDF HA1 CA1 single 1.099 0.020
RDF O6 C7 deloc 1.250 0.020
RDF C7 OXT deloc 1.250 0.020
RDF CG1 CB1 single 1.510 0.020
RDF HB21 CB1 single 1.092 0.020
RDF HB31 CB1 single 1.092 0.020
RDF CG1 CD11 double 1.387 0.020
RDF CD21 CG1 single 1.490 0.020
RDF CD11 NE1 single 1.350 0.020
RDF HD1 CD11 single 1.083 0.020
RDF CD21 CE2 double 1.490 0.020
RDF CE3 CD21 single 1.390 0.020
RDF NE1 CE2 single 1.340 0.020
RDF HE1 NE1 single 1.040 0.020
RDF CE2 CZ2 single 1.390 0.020
RDF CZ3 CE3 double 1.390 0.020
RDF HE3 CE3 single 1.083 0.020
RDF CZ2 CH2 double 1.390 0.020
RDF HZ2 CZ2 single 1.083 0.020
RDF CH2 CZ3 single 1.390 0.020
RDF HZ3 CZ3 single 1.083 0.020
RDF HH2 CH2 single 1.083 0.020
RDF P N single 1.750 0.020
RDF C N1 single 1.330 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
RDF OXT C7 O6 123.000 3.000
RDF OXT C7 CA1 118.500 3.000
RDF O6 C7 CA1 118.500 3.000
RDF C7 CA1 HA1 108.810 3.000
RDF C7 CA1 CB1 109.470 3.000
RDF C7 CA1 N1 111.600 3.000
RDF HA1 CA1 CB1 108.340 3.000
RDF HA1 CA1 N1 108.550 3.000
RDF CB1 CA1 N1 110.000 3.000
RDF CA1 CB1 HB21 109.470 3.000
RDF CA1 CB1 HB31 109.470 3.000
RDF CA1 CB1 CG1 109.470 3.000
RDF HB21 CB1 HB31 107.900 3.000
RDF HB21 CB1 CG1 109.470 3.000
RDF HB31 CB1 CG1 109.470 3.000
RDF CB1 CG1 CD21 126.000 3.000
RDF CB1 CG1 CD11 126.000 3.000
RDF CD21 CG1 CD11 108.000 3.000
RDF CG1 CD21 CE3 126.000 3.000
RDF CG1 CD21 CE2 108.000 3.000
RDF CE3 CD21 CE2 120.000 3.000
RDF CD21 CE3 HE3 120.000 3.000
RDF CD21 CE3 CZ3 120.000 3.000
RDF HE3 CE3 CZ3 120.000 3.000
RDF CE3 CZ3 HZ3 120.000 3.000
RDF CE3 CZ3 CH2 120.000 3.000
RDF HZ3 CZ3 CH2 120.000 3.000
RDF CZ3 CH2 HH2 120.000 3.000
RDF CZ3 CH2 CZ2 120.000 3.000
RDF HH2 CH2 CZ2 120.000 3.000
RDF CH2 CZ2 HZ2 120.000 3.000
RDF CH2 CZ2 CE2 120.000 3.000
RDF HZ2 CZ2 CE2 120.000 3.000
RDF CZ2 CE2 NE1 132.000 3.000
RDF CZ2 CE2 CD21 120.000 3.000
RDF NE1 CE2 CD21 108.000 3.000
RDF CE2 NE1 HE1 126.000 3.000
RDF CE2 NE1 CD11 108.000 3.000
RDF HE1 NE1 CD11 126.000 3.000
RDF NE1 CD11 HD1 126.000 3.000
RDF NE1 CD11 CG1 108.000 3.000
RDF HD1 CD11 CG1 126.000 3.000
RDF CA1 N1 H6 118.500 3.000
RDF CA1 N1 C 121.500 3.000
RDF H6 N1 C 120.000 3.000
RDF N1 C O 123.000 3.000
RDF N1 C CA 116.500 3.000
RDF O C CA 120.500 3.000
RDF C CA HA 108.810 3.000
RDF C CA CB 109.470 3.000
RDF C CA N 111.600 3.000
RDF HA CA CB 108.340 3.000
RDF HA CA N 108.550 3.000
RDF CB CA N 110.000 3.000
RDF CA CB HB2 109.470 3.000
RDF CA CB HB3 109.470 3.000
RDF CA CB CG 111.000 3.000
RDF HB2 CB HB3 107.900 3.000
RDF HB2 CB CG 109.470 3.000
RDF HB3 CB CG 109.470 3.000
RDF CB CG HG 108.340 3.000
RDF CB CG CD2 111.000 3.000
RDF CB CG CD1 111.000 3.000
RDF HG CG CD2 108.340 3.000
RDF HG CG CD1 108.340 3.000
RDF CD2 CG CD1 111.000 3.000
RDF CG CD2 HD23 109.470 3.000
RDF CG CD2 HD22 109.470 3.000
RDF CG CD2 HD21 109.470 3.000
RDF HD23 CD2 HD22 109.470 3.000
RDF HD23 CD2 HD21 109.470 3.000
RDF HD22 CD2 HD21 109.470 3.000
RDF CG CD1 HD13 109.470 3.000
RDF CG CD1 HD12 109.470 3.000
RDF CG CD1 HD11 109.470 3.000
RDF HD13 CD1 HD12 109.470 3.000
RDF HD13 CD1 HD11 109.470 3.000
RDF HD12 CD1 HD11 109.470 3.000
RDF CA N H 118.500 3.000
RDF CA N P 120.000 3.000
RDF H N P 120.000 3.000
RDF N P O1P 109.500 3.000
RDF N P O2P 109.500 3.000
RDF N P O1 109.500 3.000
RDF O1P P O2P 109.500 3.000
RDF O1P P O1 109.500 3.000
RDF O2P P O1 109.500 3.000
RDF P O2P HOP2 120.000 3.000
RDF P O1 C1 120.500 3.000
RDF O1 C1 H1 109.470 3.000
RDF O1 C1 O5 109.470 3.000
RDF O1 C1 C2 109.470 3.000
RDF H1 C1 O5 109.470 3.000
RDF H1 C1 C2 108.340 3.000
RDF O5 C1 C2 109.470 3.000
RDF C1 O5 C5 111.800 3.000
RDF O5 C5 H5 109.470 3.000
RDF O5 C5 C6 109.470 3.000
RDF O5 C5 C4 109.470 3.000
RDF H5 C5 C6 108.340 3.000
RDF H5 C5 C4 108.340 3.000
RDF C6 C5 C4 111.000 3.000
RDF C5 C6 H63 109.470 3.000
RDF C5 C6 H62 109.470 3.000
RDF C5 C6 H61 109.470 3.000
RDF H63 C6 H62 109.470 3.000
RDF H63 C6 H61 109.470 3.000
RDF H62 C6 H61 109.470 3.000
RDF C5 C4 H4 108.340 3.000
RDF C5 C4 O4 109.470 3.000
RDF C5 C4 C3 111.000 3.000
RDF H4 C4 O4 109.470 3.000
RDF H4 C4 C3 108.340 3.000
RDF O4 C4 C3 109.470 3.000
RDF C4 O4 HO4 109.470 3.000
RDF C4 C3 H3 108.340 3.000
RDF C4 C3 O3 109.470 3.000
RDF C4 C3 C2 111.000 3.000
RDF H3 C3 O3 109.470 3.000
RDF H3 C3 C2 108.340 3.000
RDF O3 C3 C2 109.470 3.000
RDF C3 O3 HO3 109.470 3.000
RDF C3 C2 H2 108.340 3.000
RDF C3 C2 O2 109.470 3.000
RDF C3 C2 C1 111.000 3.000
RDF H2 C2 O2 109.470 3.000
RDF H2 C2 C1 108.340 3.000
RDF O2 C2 C1 109.470 3.000
RDF C2 O2 HO2 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
RDF var_1 OXT C7 CA1 N1 -179.975 20.000 3
RDF var_2 C7 CA1 CB1 CG1 175.046 20.000 3
RDF var_3 CA1 CB1 CG1 CD21 84.685 20.000 2
RDF CONST_1 CB1 CG1 CD11 NE1 180.000 0.000 0
RDF CONST_2 CB1 CG1 CD21 CE3 0.000 0.000 0
RDF CONST_3 CG1 CD21 CE2 CZ2 180.000 0.000 0
RDF CONST_4 CG1 CD21 CE3 CZ3 180.000 0.000 0
RDF CONST_5 CD21 CE3 CZ3 CH2 0.000 0.000 0
RDF CONST_6 CE3 CZ3 CH2 CZ2 0.000 0.000 0
RDF CONST_7 CZ3 CH2 CZ2 CE2 0.000 0.000 0
RDF CONST_8 CH2 CZ2 CE2 NE1 180.000 0.000 0
RDF CONST_9 CZ2 CE2 NE1 CD11 180.000 0.000 0
RDF CONST_10 CE2 NE1 CD11 CG1 0.000 0.000 0
RDF var_4 C7 CA1 N1 C -85.035 20.000 3
RDF CONST_11 CA1 N1 C CA 180.000 0.000 0
RDF var_5 N1 C CA N -179.993 20.000 3
RDF var_6 C CA CB CG 173.318 20.000 3
RDF var_7 CA CB CG CD1 -177.261 20.000 3
RDF var_8 CB CG CD2 HD21 65.660 20.000 3
RDF var_9 CB CG CD1 HD11 64.890 20.000 3
RDF var_10 C CA N P -123.874 20.000 3
RDF var_11 CA N P O1 135.495 20.000 1
RDF var_12 N P O2P HOP2 -59.987 20.000 1
RDF var_13 N P O1 C1 -68.724 20.000 1
RDF var_14 P O1 C1 O5 -94.091 20.000 1
RDF var_15 O1 C1 C2 C3 60.000 20.000 3
RDF var_16 O1 C1 O5 C5 -60.000 20.000 1
RDF var_17 C1 O5 C5 C4 -60.000 20.000 1
RDF var_18 O5 C5 C6 H61 179.951 20.000 3
RDF var_19 O5 C5 C4 C3 60.000 20.000 3
RDF var_20 C5 C4 O4 HO4 60.359 20.000 1
RDF var_21 C5 C4 C3 C2 -60.000 20.000 3
RDF var_22 C4 C3 O3 HO3 179.551 20.000 1
RDF var_23 C4 C3 C2 O2 -60.000 20.000 3
RDF var_24 C3 C2 O2 HO2 179.703 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
RDF chir_01 C1 O1 C2 O5 negativ
RDF chir_02 C2 C1 O2 C3 positiv
RDF chir_03 C3 C2 O3 C4 positiv
RDF chir_04 C4 C3 O4 C5 negativ
RDF chir_05 C5 C4 O5 C6 negativ
RDF chir_06 CA N C CB positiv
RDF chir_07 CG CB CD1 CD2 negativ
RDF chir_08 CA1 N1 C7 CB1 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
RDF plan-1 N 0.020
RDF plan-1 P 0.020
RDF plan-1 CA 0.020
RDF plan-1 H 0.020
RDF plan-2 C 0.020
RDF plan-2 CA 0.020
RDF plan-2 O 0.020
RDF plan-2 N1 0.020
RDF plan-2 H6 0.020
RDF plan-3 N1 0.020
RDF plan-3 C 0.020
RDF plan-3 CA1 0.020
RDF plan-3 H6 0.020
RDF plan-4 C7 0.020
RDF plan-4 CA1 0.020
RDF plan-4 O6 0.020
RDF plan-4 OXT 0.020
RDF plan-5 CG1 0.020
RDF plan-5 CB1 0.020
RDF plan-5 CD11 0.020
RDF plan-5 CD21 0.020
RDF plan-5 NE1 0.020
RDF plan-5 HD1 0.020
RDF plan-5 CE2 0.020
RDF plan-5 CE3 0.020
RDF plan-5 CZ2 0.020
RDF plan-5 CZ3 0.020
RDF plan-5 CH2 0.020
RDF plan-5 HE1 0.020
RDF plan-5 HE3 0.020
RDF plan-5 HZ2 0.020
RDF plan-5 HZ3 0.020
RDF plan-5 HH2 0.020
# ------------------------------------------------------
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