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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
AD7 AD7 '"octyl 3-amino-3-deoxy-2-O-(2,6-dide' non-polymer 68 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD7
#
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
AD7 OAG O OH1 0.000 0.000 0.000 0.000
AD7 HOAG H H 0.000 0.241 -0.900 0.258
AD7 CAC C CH1 0.000 -1.410 0.177 0.153
AD7 HAC H H 0.000 -1.944 -0.539 -0.488
AD7 CAB C CH2 0.000 -1.799 -0.055 1.617
AD7 HABA H H 0.000 -1.232 0.623 2.259
AD7 HAB H H 0.000 -1.580 -1.088 1.895
AD7 CAD C CH1 0.000 -1.793 1.606 -0.244
AD7 HAD H H 0.000 -1.567 1.764 -1.308
AD7 OAH O OH1 0.000 -1.050 2.537 0.546
AD7 HOAH H H 0.000 -1.296 3.438 0.297
AD7 CAE C CH1 0.000 -3.291 1.811 -0.002
AD7 HAE H H 0.000 -3.863 1.123 -0.640
AD7 CAF C CH3 0.000 -3.669 3.255 -0.341
AD7 HAFB H H 0.000 -3.482 3.439 -1.367
AD7 HAFA H H 0.000 -4.698 3.408 -0.138
AD7 HAF H H 0.000 -3.091 3.920 0.248
AD7 OAI O O2 0.000 -3.590 1.550 1.370
AD7 CAA C CH1 0.000 -3.297 0.214 1.787
AD7 HAA H H 0.000 -3.574 0.091 2.843
AD7 OAM O O2 0.000 -4.041 -0.708 0.989
AD7 CAL C CH1 0.000 -5.437 -0.742 1.288
AD7 HAL H H 0.000 -5.739 0.212 1.743
AD7 CAN C CH1 0.000 -5.725 -1.888 2.262
AD7 HAN H H 0.000 -5.377 -2.836 1.829
AD7 NAO N NH2 0.000 -5.027 -1.641 3.531
AD7 HNAA H H 0.000 -4.401 -0.850 3.624
AD7 HNAO H H 0.000 -5.166 -2.260 4.321
AD7 CAP C CH1 0.000 -7.234 -1.963 2.514
AD7 HAP H H 0.000 -7.456 -2.817 3.169
AD7 OAQ O OH1 0.000 -7.674 -0.754 3.138
AD7 HOAQ H H 0.000 -8.627 -0.801 3.293
AD7 CAR C CH1 0.000 -7.959 -2.141 1.177
AD7 HAR H H 0.000 -7.651 -3.090 0.717
AD7 CAT C CH2 0.000 -9.471 -2.155 1.415
AD7 HAT H H 0.000 -9.789 -1.181 1.790
AD7 HATA H H 0.000 -9.716 -2.925 2.150
AD7 OAU O OH1 0.000 -10.143 -2.438 0.185
AD7 HOAU H H 0.000 -11.098 -2.447 0.336
AD7 OAS O O2 0.000 -7.624 -1.058 0.307
AD7 CAJ C CH1 0.000 -6.232 -0.967 -0.002
AD7 HAJ H H 0.000 -5.901 -1.901 -0.478
AD7 OAK O O2 0.000 -6.012 0.127 -0.895
AD7 CAV C CH2 0.000 -6.597 -0.050 -2.186
AD7 HAV H H 0.000 -7.684 -0.081 -2.091
AD7 HAVA H H 0.000 -6.243 -0.988 -2.620
AD7 CAW C CH2 0.000 -6.196 1.116 -3.092
AD7 HAW H H 0.000 -5.107 1.199 -3.117
AD7 HAWA H H 0.000 -6.621 2.043 -2.701
AD7 CAX C CH2 0.000 -6.723 0.868 -4.507
AD7 HAX H H 0.000 -7.811 0.784 -4.480
AD7 HAXA H H 0.000 -6.297 -0.060 -4.896
AD7 CAY C CH2 0.000 -6.322 2.033 -5.412
AD7 HAY H H 0.000 -5.233 2.116 -5.437
AD7 HAYA H H 0.000 -6.747 2.960 -5.021
AD7 CAZ C CH2 0.000 -6.849 1.785 -6.827
AD7 HAZ H H 0.000 -7.937 1.701 -6.800
AD7 HAZA H H 0.000 -6.423 0.857 -7.216
AD7 CBA C CH2 0.000 -6.448 2.951 -7.733
AD7 HBA H H 0.000 -5.359 3.034 -7.758
AD7 HBAA H H 0.000 -6.874 3.877 -7.343
AD7 C19 C CH2 0.000 -6.973 2.702 -9.148
AD7 H35 H H 0.000 -8.062 2.618 -9.121
AD7 H36 H H 0.000 -6.547 1.775 -9.536
AD7 C20 C CH3 0.000 -6.572 3.868 -10.053
AD7 H39 H H 0.000 -6.984 4.770 -9.678
AD7 H38 H H 0.000 -5.516 3.951 -10.082
AD7 H37 H H 0.000 -6.937 3.700 -11.035
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
AD7 OAG n/a CAC START
AD7 HOAG OAG . .
AD7 CAC OAG CAD .
AD7 HAC CAC . .
AD7 CAB CAC HAB .
AD7 HABA CAB . .
AD7 HAB CAB . .
AD7 CAD CAC CAE .
AD7 HAD CAD . .
AD7 OAH CAD HOAH .
AD7 HOAH OAH . .
AD7 CAE CAD OAI .
AD7 HAE CAE . .
AD7 CAF CAE HAF .
AD7 HAFB CAF . .
AD7 HAFA CAF . .
AD7 HAF CAF . .
AD7 OAI CAE CAA .
AD7 CAA OAI OAM .
AD7 HAA CAA . .
AD7 OAM CAA CAL .
AD7 CAL OAM CAJ .
AD7 HAL CAL . .
AD7 CAN CAL CAP .
AD7 HAN CAN . .
AD7 NAO CAN HNAO .
AD7 HNAA NAO . .
AD7 HNAO NAO . .
AD7 CAP CAN CAR .
AD7 HAP CAP . .
AD7 OAQ CAP HOAQ .
AD7 HOAQ OAQ . .
AD7 CAR CAP OAS .
AD7 HAR CAR . .
AD7 CAT CAR OAU .
AD7 HAT CAT . .
AD7 HATA CAT . .
AD7 OAU CAT HOAU .
AD7 HOAU OAU . .
AD7 OAS CAR . .
AD7 CAJ CAL OAK .
AD7 HAJ CAJ . .
AD7 OAK CAJ CAV .
AD7 CAV OAK CAW .
AD7 HAV CAV . .
AD7 HAVA CAV . .
AD7 CAW CAV CAX .
AD7 HAW CAW . .
AD7 HAWA CAW . .
AD7 CAX CAW CAY .
AD7 HAX CAX . .
AD7 HAXA CAX . .
AD7 CAY CAX CAZ .
AD7 HAY CAY . .
AD7 HAYA CAY . .
AD7 CAZ CAY CBA .
AD7 HAZ CAZ . .
AD7 HAZA CAZ . .
AD7 CBA CAZ C19 .
AD7 HBA CBA . .
AD7 HBAA CBA . .
AD7 C19 CBA C20 .
AD7 H35 C19 . .
AD7 H36 C19 . .
AD7 C20 C19 H37 .
AD7 H39 C20 . .
AD7 H38 C20 . .
AD7 H37 C20 . END
AD7 CAJ OAS . ADD
AD7 CAA CAB . 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
AD7 CBA CAZ single 1.524 0.020
AD7 HBA CBA single 1.092 0.020
AD7 C19 CBA single 1.524 0.020
AD7 HBAA CBA single 1.092 0.020
AD7 CAZ CAY single 1.524 0.020
AD7 HAZ CAZ single 1.092 0.020
AD7 HAZA CAZ single 1.092 0.020
AD7 CAY CAX single 1.524 0.020
AD7 HAY CAY single 1.092 0.020
AD7 HAYA CAY single 1.092 0.020
AD7 CAX CAW single 1.524 0.020
AD7 HAX CAX single 1.092 0.020
AD7 HAXA CAX single 1.092 0.020
AD7 CAW CAV single 1.524 0.020
AD7 HAW CAW single 1.092 0.020
AD7 HAWA CAW single 1.092 0.020
AD7 CAV OAK single 1.426 0.020
AD7 HAV CAV single 1.092 0.020
AD7 HAVA CAV single 1.092 0.020
AD7 OAK CAJ single 1.426 0.020
AD7 CAJ OAS single 1.426 0.020
AD7 CAJ CAL single 1.524 0.020
AD7 HAJ CAJ single 1.099 0.020
AD7 OAS CAR single 1.426 0.020
AD7 CAT CAR single 1.524 0.020
AD7 CAR CAP single 1.524 0.020
AD7 HAR CAR single 1.099 0.020
AD7 OAU CAT single 1.432 0.020
AD7 HAT CAT single 1.092 0.020
AD7 HATA CAT single 1.092 0.020
AD7 HOAU OAU single 0.967 0.020
AD7 OAQ CAP single 1.432 0.020
AD7 CAP CAN single 1.524 0.020
AD7 HAP CAP single 1.099 0.020
AD7 HOAQ OAQ single 0.967 0.020
AD7 NAO CAN single 1.450 0.020
AD7 CAN CAL single 1.524 0.020
AD7 HAN CAN single 1.099 0.020
AD7 HNAO NAO single 1.010 0.020
AD7 HNAA NAO single 1.010 0.020
AD7 CAL OAM single 1.426 0.020
AD7 HAL CAL single 1.099 0.020
AD7 OAM CAA single 1.426 0.020
AD7 CAA CAB single 1.524 0.020
AD7 CAA OAI single 1.426 0.020
AD7 HAA CAA single 1.099 0.020
AD7 CAB CAC single 1.524 0.020
AD7 HAB CAB single 1.092 0.020
AD7 HABA CAB single 1.092 0.020
AD7 OAI CAE single 1.426 0.020
AD7 CAF CAE single 1.524 0.020
AD7 CAE CAD single 1.524 0.020
AD7 HAE CAE single 1.099 0.020
AD7 HAF CAF single 1.059 0.020
AD7 HAFA CAF single 1.059 0.020
AD7 HAFB CAF single 1.059 0.020
AD7 OAH CAD single 1.432 0.020
AD7 CAD CAC single 1.524 0.020
AD7 HAD CAD single 1.099 0.020
AD7 HOAH OAH single 0.967 0.020
AD7 CAC OAG single 1.432 0.020
AD7 HAC CAC single 1.099 0.020
AD7 HOAG OAG single 0.967 0.020
AD7 H35 C19 single 1.092 0.020
AD7 H36 C19 single 1.092 0.020
AD7 C20 C19 single 1.513 0.020
AD7 H37 C20 single 1.059 0.020
AD7 H38 C20 single 1.059 0.020
AD7 H39 C20 single 1.059 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
AD7 HOAG OAG CAC 109.470 3.000
AD7 OAG CAC HAC 109.470 3.000
AD7 OAG CAC CAB 109.470 3.000
AD7 OAG CAC CAD 109.470 3.000
AD7 HAC CAC CAB 108.340 3.000
AD7 HAC CAC CAD 108.340 3.000
AD7 CAB CAC CAD 111.000 3.000
AD7 CAC CAB HABA 109.470 3.000
AD7 CAC CAB HAB 109.470 3.000
AD7 CAC CAB CAA 111.000 3.000
AD7 HABA CAB HAB 107.900 3.000
AD7 HABA CAB CAA 109.470 3.000
AD7 HAB CAB CAA 109.470 3.000
AD7 CAC CAD HAD 108.340 3.000
AD7 CAC CAD OAH 109.470 3.000
AD7 CAC CAD CAE 111.000 3.000
AD7 HAD CAD OAH 109.470 3.000
AD7 HAD CAD CAE 108.340 3.000
AD7 OAH CAD CAE 109.470 3.000
AD7 CAD OAH HOAH 109.470 3.000
AD7 CAD CAE HAE 108.340 3.000
AD7 CAD CAE CAF 111.000 3.000
AD7 CAD CAE OAI 109.470 3.000
AD7 HAE CAE CAF 108.340 3.000
AD7 HAE CAE OAI 109.470 3.000
AD7 CAF CAE OAI 109.470 3.000
AD7 CAE CAF HAFB 109.470 3.000
AD7 CAE CAF HAFA 109.470 3.000
AD7 CAE CAF HAF 109.470 3.000
AD7 HAFB CAF HAFA 109.470 3.000
AD7 HAFB CAF HAF 109.470 3.000
AD7 HAFA CAF HAF 109.470 3.000
AD7 CAE OAI CAA 111.800 3.000
AD7 OAI CAA HAA 109.470 3.000
AD7 OAI CAA OAM 109.470 3.000
AD7 OAI CAA CAB 109.470 3.000
AD7 HAA CAA OAM 109.470 3.000
AD7 HAA CAA CAB 108.340 3.000
AD7 OAM CAA CAB 109.470 3.000
AD7 CAA OAM CAL 111.800 3.000
AD7 OAM CAL HAL 109.470 3.000
AD7 OAM CAL CAN 109.470 3.000
AD7 OAM CAL CAJ 109.470 3.000
AD7 HAL CAL CAN 108.340 3.000
AD7 HAL CAL CAJ 108.340 3.000
AD7 CAN CAL CAJ 111.000 3.000
AD7 CAL CAN HAN 108.340 3.000
AD7 CAL CAN NAO 109.470 3.000
AD7 CAL CAN CAP 111.000 3.000
AD7 HAN CAN NAO 109.470 3.000
AD7 HAN CAN CAP 108.340 3.000
AD7 NAO CAN CAP 109.470 3.000
AD7 CAN NAO HNAA 120.000 3.000
AD7 CAN NAO HNAO 120.000 3.000
AD7 HNAA NAO HNAO 120.000 3.000
AD7 CAN CAP HAP 108.340 3.000
AD7 CAN CAP OAQ 109.470 3.000
AD7 CAN CAP CAR 111.000 3.000
AD7 HAP CAP OAQ 109.470 3.000
AD7 HAP CAP CAR 108.340 3.000
AD7 OAQ CAP CAR 109.470 3.000
AD7 CAP OAQ HOAQ 109.470 3.000
AD7 CAP CAR HAR 108.340 3.000
AD7 CAP CAR CAT 111.000 3.000
AD7 CAP CAR OAS 109.470 3.000
AD7 HAR CAR CAT 108.340 3.000
AD7 HAR CAR OAS 109.470 3.000
AD7 CAT CAR OAS 109.470 3.000
AD7 CAR CAT HAT 109.470 3.000
AD7 CAR CAT HATA 109.470 3.000
AD7 CAR CAT OAU 109.470 3.000
AD7 HAT CAT HATA 107.900 3.000
AD7 HAT CAT OAU 109.470 3.000
AD7 HATA CAT OAU 109.470 3.000
AD7 CAT OAU HOAU 109.470 3.000
AD7 CAR OAS CAJ 111.800 3.000
AD7 CAL CAJ HAJ 108.340 3.000
AD7 CAL CAJ OAK 109.470 3.000
AD7 CAL CAJ OAS 109.470 3.000
AD7 HAJ CAJ OAK 109.470 3.000
AD7 HAJ CAJ OAS 109.470 3.000
AD7 OAK CAJ OAS 109.470 3.000
AD7 CAJ OAK CAV 111.800 3.000
AD7 OAK CAV HAV 109.470 3.000
AD7 OAK CAV HAVA 109.470 3.000
AD7 OAK CAV CAW 109.470 3.000
AD7 HAV CAV HAVA 107.900 3.000
AD7 HAV CAV CAW 109.470 3.000
AD7 HAVA CAV CAW 109.470 3.000
AD7 CAV CAW HAW 109.470 3.000
AD7 CAV CAW HAWA 109.470 3.000
AD7 CAV CAW CAX 111.000 3.000
AD7 HAW CAW HAWA 107.900 3.000
AD7 HAW CAW CAX 109.470 3.000
AD7 HAWA CAW CAX 109.470 3.000
AD7 CAW CAX HAX 109.470 3.000
AD7 CAW CAX HAXA 109.470 3.000
AD7 CAW CAX CAY 111.000 3.000
AD7 HAX CAX HAXA 107.900 3.000
AD7 HAX CAX CAY 109.470 3.000
AD7 HAXA CAX CAY 109.470 3.000
AD7 CAX CAY HAY 109.470 3.000
AD7 CAX CAY HAYA 109.470 3.000
AD7 CAX CAY CAZ 111.000 3.000
AD7 HAY CAY HAYA 107.900 3.000
AD7 HAY CAY CAZ 109.470 3.000
AD7 HAYA CAY CAZ 109.470 3.000
AD7 CAY CAZ HAZ 109.470 3.000
AD7 CAY CAZ HAZA 109.470 3.000
AD7 CAY CAZ CBA 111.000 3.000
AD7 HAZ CAZ HAZA 107.900 3.000
AD7 HAZ CAZ CBA 109.470 3.000
AD7 HAZA CAZ CBA 109.470 3.000
AD7 CAZ CBA HBA 109.470 3.000
AD7 CAZ CBA HBAA 109.470 3.000
AD7 CAZ CBA C19 111.000 3.000
AD7 HBA CBA HBAA 107.900 3.000
AD7 HBA CBA C19 109.470 3.000
AD7 HBAA CBA C19 109.470 3.000
AD7 CBA C19 H35 109.470 3.000
AD7 CBA C19 H36 109.470 3.000
AD7 CBA C19 C20 111.000 3.000
AD7 H35 C19 H36 107.900 3.000
AD7 H35 C19 C20 109.470 3.000
AD7 H36 C19 C20 109.470 3.000
AD7 C19 C20 H39 109.470 3.000
AD7 C19 C20 H38 109.470 3.000
AD7 C19 C20 H37 109.470 3.000
AD7 H39 C20 H38 109.470 3.000
AD7 H39 C20 H37 109.470 3.000
AD7 H38 C20 H37 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
AD7 var_1 HOAG OAG CAC CAD 179.523 20.000 1
AD7 var_2 OAG CAC CAB CAA 180.000 20.000 3
AD7 var_3 OAG CAC CAD CAE 180.000 20.000 3
AD7 var_4 CAC CAD OAH HOAH -179.730 20.000 1
AD7 var_5 CAC CAD CAE OAI 60.000 20.000 3
AD7 var_6 CAD CAE CAF HAF -57.798 20.000 3
AD7 var_7 CAD CAE OAI CAA -60.000 20.000 1
AD7 var_8 CAE OAI CAA OAM -60.000 20.000 1
AD7 var_9 OAI CAA CAB CAC -60.000 20.000 3
AD7 var_10 OAI CAA OAM CAL -72.902 20.000 1
AD7 var_11 CAA OAM CAL CAJ 144.326 20.000 1
AD7 var_12 OAM CAL CAN CAP 180.000 20.000 3
AD7 var_13 CAL CAN NAO HNAO 174.913 20.000 1
AD7 var_14 CAL CAN CAP CAR 60.000 20.000 3
AD7 var_15 CAN CAP OAQ HOAQ 179.704 20.000 1
AD7 var_16 CAN CAP CAR OAS -60.000 20.000 3
AD7 var_17 CAP CAR CAT OAU -175.014 20.000 3
AD7 var_18 CAR CAT OAU HOAU -179.995 20.000 1
AD7 var_19 CAP CAR OAS CAJ 60.000 20.000 1
AD7 var_20 OAM CAL CAJ OAK -60.000 20.000 3
AD7 var_21 CAL CAJ OAS CAR -60.000 20.000 1
AD7 var_22 CAL CAJ OAK CAV 173.783 20.000 1
AD7 var_23 CAJ OAK CAV CAW -175.016 20.000 1
AD7 var_24 OAK CAV CAW CAX 175.217 20.000 3
AD7 var_25 CAV CAW CAX CAY -179.998 20.000 3
AD7 var_26 CAW CAX CAY CAZ 180.000 20.000 3
AD7 var_27 CAX CAY CAZ CBA 179.998 20.000 3
AD7 var_28 CAY CAZ CBA C19 179.974 20.000 3
AD7 var_29 CAZ CBA C19 C20 180.000 20.000 3
AD7 var_30 CBA C19 C20 H37 -179.937 20.000 3
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
AD7 chir_01 CAJ OAK OAS CAL positiv
AD7 chir_02 CAR OAS CAT CAP positiv
AD7 chir_03 CAP CAR OAQ CAN positiv
AD7 chir_04 CAN CAP NAO CAL positiv
AD7 chir_05 CAL CAJ CAN OAM negativ
AD7 chir_06 CAA OAM CAB OAI negativ
AD7 chir_07 CAE OAI CAF CAD negativ
AD7 chir_08 CAD CAE OAH CAC negativ
AD7 chir_09 CAC CAB CAD OAG 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
AD7 plan-1 NAO 0.020
AD7 plan-1 CAN 0.000
AD7 plan-1 HNAO 0.000
AD7 plan-1 HNAA 0.000
# ------------------------------------------------------
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