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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
CI9 CI9 '"N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDRO' non-polymer 95 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CI9
#
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
CI9 O O OC -0.500 0.000 0.000 0.000
CI9 C C C 0.000 -0.335 -0.805 0.897
CI9 OXT O OC -0.500 0.535 -1.318 1.635
CI9 CA C CH1 0.000 -1.788 -1.158 1.088
CI9 HA H H 0.000 -2.179 -1.609 0.165
CI9 N N NH1 0.000 -1.918 -2.112 2.191
CI9 H H H 0.000 -2.127 -1.782 3.122
CI9 CBQ C C 0.000 -1.761 -3.431 1.964
CI9 OAD O O 0.000 -1.512 -3.829 0.843
CI9 NBI N NH1 0.000 -1.881 -4.310 2.979
CI9 HBI H H 0.000 -2.088 -3.980 3.911
CI9 CBW C CH1 0.000 -1.710 -5.743 2.732
CI9 HBW H H 0.000 -0.941 -5.893 1.961
CI9 CBP C C 0.000 -3.015 -6.331 2.261
CI9 OAC O OC -0.500 -4.023 -5.600 2.141
CI9 OAI O OC -0.500 -3.092 -7.550 1.992
CI9 CBB C CH2 0.000 -1.276 -6.436 4.026
CI9 HBB1 H H 0.000 -1.236 -7.515 3.865
CI9 HBB2 H H 0.000 -1.995 -6.213 4.817
CI9 CAZ C CH2 0.000 0.109 -5.929 4.435
CI9 HAZ1 H H 0.000 0.068 -4.849 4.595
CI9 HAZ2 H H 0.000 0.827 -6.151 3.643
CI9 CBN C C 0.000 0.536 -6.611 5.709
CI9 OAG O OC -0.500 -0.217 -7.448 6.254
CI9 OAA O OC -0.500 1.644 -6.340 6.222
CI9 CB C CH2 0.000 -2.583 0.109 1.413
CI9 HB1C H H 0.000 -2.413 0.854 0.633
CI9 HB2C H H 0.000 -2.253 0.508 2.374
CI9 CAP C CH2 0.000 -4.073 -0.228 1.483
CI9 HAP1 H H 0.000 -4.241 -0.975 2.263
CI9 HAP2 H H 0.000 -4.401 -0.628 0.522
CI9 CAQ C CH2 0.000 -4.868 1.038 1.809
CI9 HAQ1 H H 0.000 -4.698 1.784 1.029
CI9 HAQ2 H H 0.000 -4.538 1.437 2.770
CI9 CBC C CH2 0.000 -6.358 0.702 1.879
CI9 HBC1 H H 0.000 -6.526 -0.044 2.659
CI9 HBC2 H H 0.000 -6.687 0.302 0.917
CI9 NBX N NR5 0.000 -7.118 1.915 2.190
CI9 NBF N NRD5 0.000 -6.928 2.685 3.204
CI9 NBE N NRD5 0.000 -7.765 3.662 3.183
CI9 CBR C CR5 0.000 -8.551 3.535 2.108
CI9 CAO C CR15 0.000 -8.146 2.415 1.465
CI9 HAO H H 0.000 -8.560 2.001 0.554
CI9 CBD C CH2 0.000 -9.670 4.456 1.695
CI9 HBD1 H H 0.000 -9.272 5.459 1.526
CI9 HBD2 H H 0.000 -10.422 4.493 2.486
CI9 OBM O O2 0.000 -10.267 3.971 0.491
CI9 CAY C CH2 0.000 -11.345 4.776 0.011
CI9 HAY1 H H 0.000 -10.982 5.786 -0.192
CI9 HAY2 H H 0.000 -12.131 4.820 0.768
CI9 CAX C CH2 0.000 -11.906 4.165 -1.275
CI9 HAX1 H H 0.000 -11.099 4.042 -2.000
CI9 HAX2 H H 0.000 -12.669 4.828 -1.689
CI9 OBL O O2 0.000 -12.486 2.892 -0.984
CI9 CAW C CH2 0.000 -13.042 2.233 -2.123
CI9 HAW1 H H 0.000 -12.259 2.070 -2.867
CI9 HAW2 H H 0.000 -13.828 2.855 -2.556
CI9 CAV C CH2 0.000 -13.631 0.887 -1.696
CI9 HAV1 H H 0.000 -12.864 0.300 -1.185
CI9 HAV2 H H 0.000 -13.974 0.344 -2.580
CI9 OBK O O2 0.000 -14.732 1.107 -0.813
CI9 CAU C CH2 0.000 -15.357 -0.092 -0.353
CI9 HAU1 H H 0.000 -14.627 -0.699 0.185
CI9 HAU2 H H 0.000 -15.737 -0.655 -1.209
CI9 CAT C CH2 0.000 -16.517 0.264 0.580
CI9 HAT1 H H 0.000 -16.150 0.901 1.388
CI9 HAT2 H H 0.000 -16.937 -0.651 1.003
CI9 OBJ O O2 0.000 -17.526 0.958 -0.156
CI9 CAS C CH2 0.000 -18.659 1.337 0.627
CI9 HAS1 H H 0.000 -18.338 1.996 1.436
CI9 HAS2 H H 0.000 -19.124 0.444 1.049
CI9 CAR C CH2 0.000 -19.669 2.069 -0.259
CI9 HAR1 H H 0.000 -19.178 2.912 -0.750
CI9 HAR2 H H 0.000 -20.493 2.438 0.356
CI9 NBG N NH1 0.000 -20.189 1.147 -1.272
CI9 HBG H H 0.000 -19.864 0.191 -1.298
CI9 CBT C CR6 0.000 -21.137 1.592 -2.207
CI9 CBU C CR6 0.000 -21.627 0.717 -3.174
CI9 NBZ N NT 0.000 -21.176 -0.608 -3.214
CI9 OAF O OH1 0.000 -21.116 -1.100 -4.592
CI9 HAF H H 0.000 -20.802 -2.015 -4.594
CI9 OAK O OH1 0.000 -22.014 -1.473 -2.385
CI9 HAK H H 0.000 -21.683 -2.381 -2.429
CI9 CAN C CR16 0.000 -22.568 1.158 -4.093
CI9 HAN H H 0.000 -22.957 0.477 -4.839
CI9 CBS C CR6 0.000 -23.010 2.473 -4.053
CI9 NBY N N 0.000 -23.955 2.921 -4.983
CI9 OAE O OH1 0.000 -24.460 2.033 -5.963
CI9 HAE H H 0.000 -25.100 2.495 -6.525
CI9 OAJ O OH1 0.000 -24.405 4.263 -4.944
CI9 HAJ H H 0.000 -25.054 4.412 -5.648
CI9 CAL C CR16 0.000 -22.515 3.345 -3.092
CI9 HAL H H 0.000 -22.861 4.371 -3.064
CI9 CAM C CR16 0.000 -21.581 2.905 -2.172
CI9 HAM H H 0.000 -21.196 3.586 -1.423
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
CI9 O n/a C START
CI9 C O CA .
CI9 OXT C . .
CI9 CA C CB .
CI9 HA CA . .
CI9 N CA CBQ .
CI9 H N . .
CI9 CBQ N NBI .
CI9 OAD CBQ . .
CI9 NBI CBQ CBW .
CI9 HBI NBI . .
CI9 CBW NBI CBB .
CI9 HBW CBW . .
CI9 CBP CBW OAI .
CI9 OAC CBP . .
CI9 OAI CBP . .
CI9 CBB CBW CAZ .
CI9 HBB1 CBB . .
CI9 HBB2 CBB . .
CI9 CAZ CBB CBN .
CI9 HAZ1 CAZ . .
CI9 HAZ2 CAZ . .
CI9 CBN CAZ OAA .
CI9 OAG CBN . .
CI9 OAA CBN . .
CI9 CB CA CAP .
CI9 HB1C CB . .
CI9 HB2C CB . .
CI9 CAP CB CAQ .
CI9 HAP1 CAP . .
CI9 HAP2 CAP . .
CI9 CAQ CAP CBC .
CI9 HAQ1 CAQ . .
CI9 HAQ2 CAQ . .
CI9 CBC CAQ NBX .
CI9 HBC1 CBC . .
CI9 HBC2 CBC . .
CI9 NBX CBC NBF .
CI9 NBF NBX NBE .
CI9 NBE NBF CBR .
CI9 CBR NBE CBD .
CI9 CAO CBR HAO .
CI9 HAO CAO . .
CI9 CBD CBR OBM .
CI9 HBD1 CBD . .
CI9 HBD2 CBD . .
CI9 OBM CBD CAY .
CI9 CAY OBM CAX .
CI9 HAY1 CAY . .
CI9 HAY2 CAY . .
CI9 CAX CAY OBL .
CI9 HAX1 CAX . .
CI9 HAX2 CAX . .
CI9 OBL CAX CAW .
CI9 CAW OBL CAV .
CI9 HAW1 CAW . .
CI9 HAW2 CAW . .
CI9 CAV CAW OBK .
CI9 HAV1 CAV . .
CI9 HAV2 CAV . .
CI9 OBK CAV CAU .
CI9 CAU OBK CAT .
CI9 HAU1 CAU . .
CI9 HAU2 CAU . .
CI9 CAT CAU OBJ .
CI9 HAT1 CAT . .
CI9 HAT2 CAT . .
CI9 OBJ CAT CAS .
CI9 CAS OBJ CAR .
CI9 HAS1 CAS . .
CI9 HAS2 CAS . .
CI9 CAR CAS NBG .
CI9 HAR1 CAR . .
CI9 HAR2 CAR . .
CI9 NBG CAR CBT .
CI9 HBG NBG . .
CI9 CBT NBG CBU .
CI9 CBU CBT CAN .
CI9 NBZ CBU OAK .
CI9 OAF NBZ HAF .
CI9 HAF OAF . .
CI9 OAK NBZ HAK .
CI9 HAK OAK . .
CI9 CAN CBU CBS .
CI9 HAN CAN . .
CI9 CBS CAN CAL .
CI9 NBY CBS OAJ .
CI9 OAE NBY HAE .
CI9 HAE OAE . .
CI9 OAJ NBY HAJ .
CI9 HAJ OAJ . .
CI9 CAL CBS CAM .
CI9 HAL CAL . .
CI9 CAM CAL HAM .
CI9 HAM CAM . END
CI9 NBX CAO . ADD
CI9 CBT CAM . 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
CI9 OAA CBN deloc 1.250 0.020
CI9 OAG CBN deloc 1.250 0.020
CI9 CBN CAZ single 1.510 0.020
CI9 CAZ CBB single 1.524 0.020
CI9 CBB CBW single 1.524 0.020
CI9 CBP CBW single 1.500 0.020
CI9 CBW NBI single 1.450 0.020
CI9 OAI CBP deloc 1.250 0.020
CI9 OAC CBP deloc 1.250 0.020
CI9 NBI CBQ single 1.330 0.020
CI9 OAD CBQ double 1.220 0.020
CI9 CBQ N single 1.330 0.020
CI9 N CA single 1.450 0.020
CI9 CA C single 1.500 0.020
CI9 CB CA single 1.524 0.020
CI9 C O deloc 1.250 0.020
CI9 OXT C deloc 1.250 0.020
CI9 CAP CB single 1.524 0.020
CI9 CAQ CAP single 1.524 0.020
CI9 CBC CAQ single 1.524 0.020
CI9 NBX CBC single 1.462 0.020
CI9 NBX CAO single 1.337 0.020
CI9 NBF NBX single 1.402 0.020
CI9 CAO CBR double 1.387 0.020
CI9 NBE NBF double 1.404 0.020
CI9 CBR NBE single 1.350 0.020
CI9 CBD CBR single 1.510 0.020
CI9 OBM CBD single 1.426 0.020
CI9 CAY OBM single 1.426 0.020
CI9 CAX CAY single 1.524 0.020
CI9 OBL CAX single 1.426 0.020
CI9 CAW OBL single 1.426 0.020
CI9 CAV CAW single 1.524 0.020
CI9 OBK CAV single 1.426 0.020
CI9 CAU OBK single 1.426 0.020
CI9 CAT CAU single 1.524 0.020
CI9 OBJ CAT single 1.426 0.020
CI9 CAS OBJ single 1.426 0.020
CI9 CAR CAS single 1.524 0.020
CI9 NBG CAR single 1.450 0.020
CI9 CBT NBG single 1.350 0.020
CI9 CBT CAM single 1.390 0.020
CI9 CBU CBT double 1.487 0.020
CI9 CAM CAL double 1.390 0.020
CI9 CAL CBS single 1.390 0.020
CI9 NBY CBS single 1.400 0.020
CI9 CBS CAN double 1.390 0.020
CI9 OAJ NBY single 1.392 0.020
CI9 OAE NBY single 1.392 0.020
CI9 CAN CBU single 1.390 0.020
CI9 NBZ CBU single 1.405 0.020
CI9 OAK NBZ single 1.460 0.020
CI9 OAF NBZ single 1.460 0.020
CI9 HAZ1 CAZ single 1.092 0.020
CI9 HAZ2 CAZ single 1.092 0.020
CI9 HBB1 CBB single 1.092 0.020
CI9 HBB2 CBB single 1.092 0.020
CI9 HBW CBW single 1.099 0.020
CI9 HBI NBI single 1.010 0.020
CI9 H N single 1.010 0.020
CI9 HA CA single 1.099 0.020
CI9 HB1C CB single 1.092 0.020
CI9 HB2C CB single 1.092 0.020
CI9 HAP1 CAP single 1.092 0.020
CI9 HAP2 CAP single 1.092 0.020
CI9 HAQ1 CAQ single 1.092 0.020
CI9 HAQ2 CAQ single 1.092 0.020
CI9 HBC1 CBC single 1.092 0.020
CI9 HBC2 CBC single 1.092 0.020
CI9 HAO CAO single 1.083 0.020
CI9 HBD1 CBD single 1.092 0.020
CI9 HBD2 CBD single 1.092 0.020
CI9 HAY1 CAY single 1.092 0.020
CI9 HAY2 CAY single 1.092 0.020
CI9 HAX1 CAX single 1.092 0.020
CI9 HAX2 CAX single 1.092 0.020
CI9 HAW1 CAW single 1.092 0.020
CI9 HAW2 CAW single 1.092 0.020
CI9 HAV1 CAV single 1.092 0.020
CI9 HAV2 CAV single 1.092 0.020
CI9 HAU1 CAU single 1.092 0.020
CI9 HAU2 CAU single 1.092 0.020
CI9 HAT1 CAT single 1.092 0.020
CI9 HAT2 CAT single 1.092 0.020
CI9 HAS1 CAS single 1.092 0.020
CI9 HAS2 CAS single 1.092 0.020
CI9 HAR1 CAR single 1.092 0.020
CI9 HAR2 CAR single 1.092 0.020
CI9 HBG NBG single 1.010 0.020
CI9 HAM CAM single 1.083 0.020
CI9 HAL CAL single 1.083 0.020
CI9 HAN CAN single 1.083 0.020
CI9 HAE OAE single 0.967 0.020
CI9 HAJ OAJ single 0.967 0.020
CI9 HAK OAK single 0.967 0.020
CI9 HAF OAF 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
CI9 O C OXT 123.000 3.000
CI9 O C CA 118.500 3.000
CI9 OXT C CA 118.500 3.000
CI9 C CA HA 108.810 3.000
CI9 C CA N 111.600 3.000
CI9 C CA CB 109.470 3.000
CI9 HA CA N 108.550 3.000
CI9 HA CA CB 108.340 3.000
CI9 N CA CB 110.000 3.000
CI9 CA N H 118.500 3.000
CI9 CA N CBQ 121.500 3.000
CI9 H N CBQ 120.000 3.000
CI9 N CBQ OAD 123.000 3.000
CI9 N CBQ NBI 120.000 3.000
CI9 OAD CBQ NBI 123.000 3.000
CI9 CBQ NBI HBI 120.000 3.000
CI9 CBQ NBI CBW 121.500 3.000
CI9 HBI NBI CBW 118.500 3.000
CI9 NBI CBW HBW 108.550 3.000
CI9 NBI CBW CBP 111.600 3.000
CI9 NBI CBW CBB 110.000 3.000
CI9 HBW CBW CBP 108.810 3.000
CI9 HBW CBW CBB 108.340 3.000
CI9 CBP CBW CBB 109.470 3.000
CI9 CBW CBP OAC 118.500 3.000
CI9 CBW CBP OAI 118.500 3.000
CI9 OAC CBP OAI 123.000 3.000
CI9 CBW CBB HBB1 109.470 3.000
CI9 CBW CBB HBB2 109.470 3.000
CI9 CBW CBB CAZ 111.000 3.000
CI9 HBB1 CBB HBB2 107.900 3.000
CI9 HBB1 CBB CAZ 109.470 3.000
CI9 HBB2 CBB CAZ 109.470 3.000
CI9 CBB CAZ HAZ1 109.470 3.000
CI9 CBB CAZ HAZ2 109.470 3.000
CI9 CBB CAZ CBN 109.470 3.000
CI9 HAZ1 CAZ HAZ2 107.900 3.000
CI9 HAZ1 CAZ CBN 109.470 3.000
CI9 HAZ2 CAZ CBN 109.470 3.000
CI9 CAZ CBN OAG 118.500 3.000
CI9 CAZ CBN OAA 118.500 3.000
CI9 OAG CBN OAA 123.000 3.000
CI9 CA CB HB1C 109.470 3.000
CI9 CA CB HB2C 109.470 3.000
CI9 CA CB CAP 111.000 3.000
CI9 HB1C CB HB2C 107.900 3.000
CI9 HB1C CB CAP 109.470 3.000
CI9 HB2C CB CAP 109.470 3.000
CI9 CB CAP HAP1 109.470 3.000
CI9 CB CAP HAP2 109.470 3.000
CI9 CB CAP CAQ 111.000 3.000
CI9 HAP1 CAP HAP2 107.900 3.000
CI9 HAP1 CAP CAQ 109.470 3.000
CI9 HAP2 CAP CAQ 109.470 3.000
CI9 CAP CAQ HAQ1 109.470 3.000
CI9 CAP CAQ HAQ2 109.470 3.000
CI9 CAP CAQ CBC 111.000 3.000
CI9 HAQ1 CAQ HAQ2 107.900 3.000
CI9 HAQ1 CAQ CBC 109.470 3.000
CI9 HAQ2 CAQ CBC 109.470 3.000
CI9 CAQ CBC HBC1 109.470 3.000
CI9 CAQ CBC HBC2 109.470 3.000
CI9 CAQ CBC NBX 109.500 3.000
CI9 HBC1 CBC HBC2 107.900 3.000
CI9 HBC1 CBC NBX 109.500 3.000
CI9 HBC2 CBC NBX 109.500 3.000
CI9 CBC NBX NBF 108.000 3.000
CI9 CBC NBX CAO 126.000 3.000
CI9 NBF NBX CAO 108.000 3.000
CI9 NBX NBF NBE 108.000 3.000
CI9 NBF NBE CBR 108.000 3.000
CI9 NBE CBR CAO 108.000 3.000
CI9 NBE CBR CBD 126.000 3.000
CI9 CAO CBR CBD 126.000 3.000
CI9 CBR CAO HAO 126.000 3.000
CI9 CBR CAO NBX 108.000 3.000
CI9 HAO CAO NBX 126.000 3.000
CI9 CBR CBD HBD1 109.470 3.000
CI9 CBR CBD HBD2 109.470 3.000
CI9 CBR CBD OBM 109.500 3.000
CI9 HBD1 CBD HBD2 107.900 3.000
CI9 HBD1 CBD OBM 109.470 3.000
CI9 HBD2 CBD OBM 109.470 3.000
CI9 CBD OBM CAY 111.800 3.000
CI9 OBM CAY HAY1 109.470 3.000
CI9 OBM CAY HAY2 109.470 3.000
CI9 OBM CAY CAX 109.470 3.000
CI9 HAY1 CAY HAY2 107.900 3.000
CI9 HAY1 CAY CAX 109.470 3.000
CI9 HAY2 CAY CAX 109.470 3.000
CI9 CAY CAX HAX1 109.470 3.000
CI9 CAY CAX HAX2 109.470 3.000
CI9 CAY CAX OBL 109.470 3.000
CI9 HAX1 CAX HAX2 107.900 3.000
CI9 HAX1 CAX OBL 109.470 3.000
CI9 HAX2 CAX OBL 109.470 3.000
CI9 CAX OBL CAW 111.800 3.000
CI9 OBL CAW HAW1 109.470 3.000
CI9 OBL CAW HAW2 109.470 3.000
CI9 OBL CAW CAV 109.470 3.000
CI9 HAW1 CAW HAW2 107.900 3.000
CI9 HAW1 CAW CAV 109.470 3.000
CI9 HAW2 CAW CAV 109.470 3.000
CI9 CAW CAV HAV1 109.470 3.000
CI9 CAW CAV HAV2 109.470 3.000
CI9 CAW CAV OBK 109.470 3.000
CI9 HAV1 CAV HAV2 107.900 3.000
CI9 HAV1 CAV OBK 109.470 3.000
CI9 HAV2 CAV OBK 109.470 3.000
CI9 CAV OBK CAU 111.800 3.000
CI9 OBK CAU HAU1 109.470 3.000
CI9 OBK CAU HAU2 109.470 3.000
CI9 OBK CAU CAT 109.470 3.000
CI9 HAU1 CAU HAU2 107.900 3.000
CI9 HAU1 CAU CAT 109.470 3.000
CI9 HAU2 CAU CAT 109.470 3.000
CI9 CAU CAT HAT1 109.470 3.000
CI9 CAU CAT HAT2 109.470 3.000
CI9 CAU CAT OBJ 109.470 3.000
CI9 HAT1 CAT HAT2 107.900 3.000
CI9 HAT1 CAT OBJ 109.470 3.000
CI9 HAT2 CAT OBJ 109.470 3.000
CI9 CAT OBJ CAS 111.800 3.000
CI9 OBJ CAS HAS1 109.470 3.000
CI9 OBJ CAS HAS2 109.470 3.000
CI9 OBJ CAS CAR 109.470 3.000
CI9 HAS1 CAS HAS2 107.900 3.000
CI9 HAS1 CAS CAR 109.470 3.000
CI9 HAS2 CAS CAR 109.470 3.000
CI9 CAS CAR HAR1 109.470 3.000
CI9 CAS CAR HAR2 109.470 3.000
CI9 CAS CAR NBG 112.000 3.000
CI9 HAR1 CAR HAR2 107.900 3.000
CI9 HAR1 CAR NBG 109.470 3.000
CI9 HAR2 CAR NBG 109.470 3.000
CI9 CAR NBG HBG 118.500 3.000
CI9 CAR NBG CBT 120.000 3.000
CI9 HBG NBG CBT 120.000 3.000
CI9 NBG CBT CBU 120.000 3.000
CI9 NBG CBT CAM 120.000 3.000
CI9 CBU CBT CAM 120.000 3.000
CI9 CBT CBU NBZ 120.000 3.000
CI9 CBT CBU CAN 120.000 3.000
CI9 NBZ CBU CAN 120.000 3.000
CI9 CBU NBZ OAF 109.500 3.000
CI9 CBU NBZ OAK 109.500 3.000
CI9 OAF NBZ OAK 109.500 3.000
CI9 NBZ OAF HAF 109.470 3.000
CI9 NBZ OAK HAK 109.470 3.000
CI9 CBU CAN HAN 120.000 3.000
CI9 CBU CAN CBS 120.000 3.000
CI9 HAN CAN CBS 120.000 3.000
CI9 CAN CBS NBY 120.000 3.000
CI9 CAN CBS CAL 120.000 3.000
CI9 NBY CBS CAL 120.000 3.000
CI9 CBS NBY OAE 120.000 3.000
CI9 CBS NBY OAJ 120.000 3.000
CI9 OAE NBY OAJ 120.000 3.000
CI9 NBY OAE HAE 109.470 3.000
CI9 NBY OAJ HAJ 109.470 3.000
CI9 CBS CAL HAL 120.000 3.000
CI9 CBS CAL CAM 120.000 3.000
CI9 HAL CAL CAM 120.000 3.000
CI9 CAL CAM HAM 120.000 3.000
CI9 CAL CAM CBT 120.000 3.000
CI9 HAM CAM CBT 120.000 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
CI9 var_1 O C CA CB -60.047 20.000 3
CI9 var_2 C CA N CBQ -84.944 20.000 3
CI9 CONST_1 CA N CBQ NBI 180.000 0.000 0
CI9 CONST_2 N CBQ NBI CBW 180.000 0.000 0
CI9 var_3 CBQ NBI CBW CBB 154.989 20.000 3
CI9 var_4 NBI CBW CBP OAI -179.984 20.000 3
CI9 var_5 NBI CBW CBB CAZ -65.045 20.000 3
CI9 var_6 CBW CBB CAZ CBN -179.995 20.000 3
CI9 var_7 CBB CAZ CBN OAA -179.976 20.000 3
CI9 var_8 C CA CB CAP 174.994 20.000 3
CI9 var_9 CA CB CAP CAQ 180.000 20.000 3
CI9 var_10 CB CAP CAQ CBC 179.993 20.000 3
CI9 var_11 CAP CAQ CBC NBX -179.991 20.000 3
CI9 var_12 CAQ CBC NBX NBF -55.320 20.000 1
CI9 CONST_3 CBC NBX CAO CBR 180.000 0.000 0
CI9 CONST_4 CBC NBX NBF NBE 180.000 0.000 0
CI9 CONST_5 NBX NBF NBE CBR 0.000 0.000 0
CI9 CONST_6 NBF NBE CBR CBD 180.000 0.000 0
CI9 CONST_7 NBE CBR CAO NBX 0.000 0.000 0
CI9 var_13 NBE CBR CBD OBM -179.865 20.000 2
CI9 var_14 CBR CBD OBM CAY 179.987 20.000 1
CI9 var_15 CBD OBM CAY CAX -179.960 20.000 1
CI9 var_16 OBM CAY CAX OBL 64.991 20.000 3
CI9 var_17 CAY CAX OBL CAW -179.994 20.000 1
CI9 var_18 CAX OBL CAW CAV 179.991 20.000 1
CI9 var_19 OBL CAW CAV OBK 65.008 20.000 3
CI9 var_20 CAW CAV OBK CAU 179.966 20.000 1
CI9 var_21 CAV OBK CAU CAT -179.998 20.000 1
CI9 var_22 OBK CAU CAT OBJ 65.045 20.000 3
CI9 var_23 CAU CAT OBJ CAS 179.950 20.000 1
CI9 var_24 CAT OBJ CAS CAR 179.966 20.000 1
CI9 var_25 OBJ CAS CAR NBG 65.019 20.000 3
CI9 var_26 CAS CAR NBG CBT 179.945 20.000 3
CI9 var_27 CAR NBG CBT CBU 179.710 20.000 1
CI9 CONST_8 NBG CBT CAM CAL 180.000 0.000 0
CI9 CONST_9 NBG CBT CBU CAN 180.000 0.000 0
CI9 var_28 CBT CBU NBZ OAK 89.939 20.000 1
CI9 var_29 CBU NBZ OAF HAF 179.963 20.000 1
CI9 var_30 CBU NBZ OAK HAK -179.970 20.000 1
CI9 CONST_10 CBT CBU CAN CBS 0.000 0.000 0
CI9 CONST_11 CBU CAN CBS CAL 0.000 0.000 0
CI9 var_31 CAN CBS NBY OAJ -179.927 20.000 1
CI9 var_32 CBS NBY OAE HAE -179.969 20.000 1
CI9 var_33 CBS NBY OAJ HAJ -179.959 20.000 1
CI9 CONST_12 CAN CBS CAL CAM 0.000 0.000 0
CI9 CONST_13 CBS CAL CAM CBT 0.000 0.000 0
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
CI9 chir_01 CBW CBB CBP NBI negativ
CI9 chir_02 CA N C CB positiv
CI9 chir_03 NBZ CBU OAK OAF 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
CI9 plan-1 CBN 0.020
CI9 plan-1 OAA 0.020
CI9 plan-1 OAG 0.020
CI9 plan-1 CAZ 0.020
CI9 plan-2 CBP 0.020
CI9 plan-2 CBW 0.020
CI9 plan-2 OAI 0.020
CI9 plan-2 OAC 0.020
CI9 plan-3 NBI 0.020
CI9 plan-3 CBW 0.020
CI9 plan-3 CBQ 0.020
CI9 plan-3 HBI 0.020
CI9 plan-4 CBQ 0.020
CI9 plan-4 NBI 0.020
CI9 plan-4 OAD 0.020
CI9 plan-4 N 0.020
CI9 plan-4 HBI 0.020
CI9 plan-4 H 0.020
CI9 plan-5 N 0.020
CI9 plan-5 CBQ 0.020
CI9 plan-5 CA 0.020
CI9 plan-5 H 0.020
CI9 plan-6 C 0.020
CI9 plan-6 CA 0.020
CI9 plan-6 OXT 0.020
CI9 plan-6 O 0.020
CI9 plan-7 NBX 0.020
CI9 plan-7 CBC 0.020
CI9 plan-7 CAO 0.020
CI9 plan-7 NBF 0.020
CI9 plan-7 NBE 0.020
CI9 plan-7 CBR 0.020
CI9 plan-7 HAO 0.020
CI9 plan-7 CBD 0.020
CI9 plan-8 NBG 0.020
CI9 plan-8 CAR 0.020
CI9 plan-8 CBT 0.020
CI9 plan-8 HBG 0.020
CI9 plan-9 CBT 0.020
CI9 plan-9 NBG 0.020
CI9 plan-9 CAM 0.020
CI9 plan-9 CBU 0.020
CI9 plan-9 CAL 0.020
CI9 plan-9 CBS 0.020
CI9 plan-9 CAN 0.020
CI9 plan-9 HAM 0.020
CI9 plan-9 HAL 0.020
CI9 plan-9 NBY 0.020
CI9 plan-9 HAN 0.020
CI9 plan-9 NBZ 0.020
CI9 plan-9 HBG 0.020
CI9 plan-10 NBY 0.020
CI9 plan-10 CBS 0.020
CI9 plan-10 OAJ 0.020
CI9 plan-10 OAE 0.020
# ------------------------------------------------------
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