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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
NKK NKK 'N~2~-(naphthalen-2-ylcarbonyl)-L-lys' non-polymer 85 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NKK
#
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
NKK OAX O O 0.000 0.000 0.000 0.000
NKK CAW C C1 0.000 0.235 0.709 0.948
NKK H1AW H H 0.000 1.159 1.261 0.991
NKK CAV C CH1 0.000 -0.763 0.823 2.071
NKK HAV H H 0.000 -1.088 1.868 2.169
NKK CAY C CH2 0.000 -0.114 0.366 3.379
NKK H1AY H H 0.000 0.801 0.937 3.549
NKK H2AY H H 0.000 0.129 -0.697 3.312
NKK CAZ C CH2 0.000 -1.085 0.597 4.539
NKK H1AZ H H 0.000 -2.000 0.026 4.366
NKK H2AZ H H 0.000 -1.328 1.660 4.603
NKK CBA C CH2 0.000 -0.436 0.140 5.846
NKK H1BA H H 0.000 0.479 0.711 6.016
NKK H2BA H H 0.000 -0.193 -0.922 5.779
NKK NBB N NH1 0.000 -1.365 0.362 6.957
NKK HNBB H H 0.000 -2.275 0.762 6.781
NKK CBC C C 0.000 -0.999 0.024 8.238
NKK NBD N NH2 0.000 0.241 -0.520 8.478
NKK H2BD H H 0.000 0.525 -0.774 9.422
NKK H1BD H H 0.000 0.897 -0.677 7.715
NKK NBE N N 0.000 -1.826 0.222 9.225
NKK H1BE H H 0.000 -1.582 -0.010 10.126
NKK NAU N NH1 0.000 -1.923 -0.024 1.780
NKK HNAU H H 0.000 -1.970 -0.962 2.153
NKK CAN C C 0.000 -2.926 0.448 1.014
NKK OAO O O 0.000 -2.869 1.572 0.564
NKK CAM C CH1 0.000 -4.120 -0.423 0.714
NKK HAM H H 0.000 -4.614 -0.704 1.655
NKK CAP C CH2 0.000 -3.658 -1.687 -0.016
NKK H1AP H H 0.000 -2.889 -2.188 0.576
NKK H2AP H H 0.000 -3.246 -1.413 -0.990
NKK CAQ C CH2 0.000 -4.849 -2.628 -0.210
NKK H1AQ H H 0.000 -5.617 -2.124 -0.800
NKK H2AQ H H 0.000 -5.260 -2.899 0.765
NKK CAR C CH2 0.000 -4.389 -3.890 -0.940
NKK H1AR H H 0.000 -3.620 -4.391 -0.348
NKK H2AR H H 0.000 -3.978 -3.616 -1.914
NKK CAS C CH2 0.000 -5.579 -4.831 -1.133
NKK H1AS H H 0.000 -6.347 -4.328 -1.724
NKK H2AS H H 0.000 -5.990 -5.102 -0.158
NKK NAT N NH2 0.000 -5.137 -6.044 -1.834
NKK H2AT H H 0.000 -5.585 -6.328 -2.698
NKK H1AT H H 0.000 -4.382 -6.605 -1.459
NKK NAL N NH1 0.000 -5.062 0.313 -0.132
NKK HNAL H H 0.000 -4.731 1.064 -0.720
NKK C C C 0.000 -6.370 -0.012 -0.125
NKK O O O 0.000 -6.766 -0.915 0.581
NKK CA C CH1 0.000 -7.338 0.746 -0.995
NKK HA H H 0.000 -7.044 0.641 -2.049
NKK CB C CH2 0.000 -7.324 2.225 -0.606
NKK H1B H H 0.000 -6.301 2.605 -0.658
NKK H2B H H 0.000 -7.701 2.336 0.413
NKK CG C CH2 0.000 -8.213 3.014 -1.570
NKK H1G H H 0.000 -9.235 2.633 -1.517
NKK H2G H H 0.000 -7.835 2.900 -2.588
NKK CD C CH2 0.000 -8.198 4.494 -1.181
NKK H1D H H 0.000 -7.175 4.874 -1.234
NKK H2D H H 0.000 -8.574 4.606 -0.162
NKK CE C CH2 0.000 -9.087 5.284 -2.144
NKK H1E H H 0.000 -10.109 4.902 -2.091
NKK H2E H H 0.000 -8.710 5.170 -3.163
NKK NZ N NH2 0.000 -9.073 6.704 -1.771
NKK H2NZ H H 0.000 -8.526 7.019 -0.979
NKK H1NZ H H 0.000 -9.610 7.378 -2.304
NKK N N NH1 0.000 -8.688 0.205 -0.809
NKK HN H H 0.000 -8.929 -0.266 0.051
NKK CAA C C 0.000 -9.608 0.338 -1.785
NKK OAB O O 0.000 -9.318 0.905 -2.820
NKK CBK C CR6 0.000 -10.968 -0.208 -1.597
NKK CBJ C CR16 0.000 -11.910 -0.068 -2.603
NKK HBJ H H 0.000 -11.653 0.442 -3.523
NKK CBF C CR16 0.000 -11.296 -0.867 -0.399
NKK HBF H H 0.000 -10.548 -0.966 0.379
NKK CBG C CR16 0.000 -12.537 -1.381 -0.204
NKK HBG H H 0.000 -12.774 -1.887 0.724
NKK CBH C CR66 0.000 -13.516 -1.257 -1.208
NKK CBI C CR66 0.000 -13.198 -0.593 -2.420
NKK CBN C CR16 0.000 -14.807 -1.780 -1.029
NKK HBN H H 0.000 -15.064 -2.290 -0.109
NKK CBO C CR16 0.000 -15.733 -1.645 -2.018
NKK HBO H H 0.000 -16.727 -2.051 -1.877
NKK CBM C CR16 0.000 -15.420 -0.993 -3.209
NKK HBM H H 0.000 -16.176 -0.898 -3.980
NKK CBL C CR16 0.000 -14.180 -0.472 -3.419
NKK HBL H H 0.000 -13.951 0.032 -4.350
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
NKK OAX n/a CAW START
NKK CAW OAX CAV .
NKK H1AW CAW . .
NKK CAV CAW NAU .
NKK HAV CAV . .
NKK CAY CAV CAZ .
NKK H1AY CAY . .
NKK H2AY CAY . .
NKK CAZ CAY CBA .
NKK H1AZ CAZ . .
NKK H2AZ CAZ . .
NKK CBA CAZ NBB .
NKK H1BA CBA . .
NKK H2BA CBA . .
NKK NBB CBA CBC .
NKK HNBB NBB . .
NKK CBC NBB NBE .
NKK NBD CBC H1BD .
NKK H2BD NBD . .
NKK H1BD NBD . .
NKK NBE CBC H1BE .
NKK H1BE NBE . .
NKK NAU CAV CAN .
NKK HNAU NAU . .
NKK CAN NAU CAM .
NKK OAO CAN . .
NKK CAM CAN NAL .
NKK HAM CAM . .
NKK CAP CAM CAQ .
NKK H1AP CAP . .
NKK H2AP CAP . .
NKK CAQ CAP CAR .
NKK H1AQ CAQ . .
NKK H2AQ CAQ . .
NKK CAR CAQ CAS .
NKK H1AR CAR . .
NKK H2AR CAR . .
NKK CAS CAR NAT .
NKK H1AS CAS . .
NKK H2AS CAS . .
NKK NAT CAS H1AT .
NKK H2AT NAT . .
NKK H1AT NAT . .
NKK NAL CAM C .
NKK HNAL NAL . .
NKK C NAL CA .
NKK O C . .
NKK CA C N .
NKK HA CA . .
NKK CB CA CG .
NKK H1B CB . .
NKK H2B CB . .
NKK CG CB CD .
NKK H1G CG . .
NKK H2G CG . .
NKK CD CG CE .
NKK H1D CD . .
NKK H2D CD . .
NKK CE CD NZ .
NKK H1E CE . .
NKK H2E CE . .
NKK NZ CE H1NZ .
NKK H2NZ NZ . .
NKK H1NZ NZ . .
NKK N CA CAA .
NKK HN N . .
NKK CAA N CBK .
NKK OAB CAA . .
NKK CBK CAA CBF .
NKK CBJ CBK HBJ .
NKK HBJ CBJ . .
NKK CBF CBK CBG .
NKK HBF CBF . .
NKK CBG CBF CBH .
NKK HBG CBG . .
NKK CBH CBG CBN .
NKK CBI CBH . .
NKK CBN CBH CBO .
NKK HBN CBN . .
NKK CBO CBN CBM .
NKK HBO CBO . .
NKK CBM CBO CBL .
NKK HBM CBM . .
NKK CBL CBM HBL .
NKK HBL CBL . END
NKK CBJ CBI . ADD
NKK CBI CBL . 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
NKK CBM CBO double 1.390 0.020
NKK CBL CBM single 1.390 0.020
NKK CBO CBN single 1.390 0.020
NKK CBI CBL double 1.390 0.020
NKK CAW OAX double 1.220 0.020
NKK CBN CBH double 1.390 0.020
NKK CBI CBH single 1.490 0.020
NKK CBJ CBI single 1.390 0.020
NKK CAV CAW single 1.510 0.020
NKK CBH CBG single 1.390 0.020
NKK CAY CAV single 1.524 0.020
NKK CAZ CAY single 1.524 0.020
NKK NAU CAV single 1.450 0.020
NKK CBJ CBK double 1.390 0.020
NKK CBA CAZ single 1.524 0.020
NKK NBB CBA single 1.450 0.020
NKK NBD CBC single 1.332 0.020
NKK OAO CAN double 1.220 0.020
NKK CBG CBF double 1.390 0.020
NKK CBC NBB single 1.330 0.020
NKK NBE CBC double 1.260 0.020
NKK CAN NAU single 1.330 0.020
NKK CBF CBK single 1.390 0.020
NKK CBK CAA single 1.500 0.020
NKK CAM CAN single 1.500 0.020
NKK OAB CAA double 1.220 0.020
NKK CAA N single 1.330 0.020
NKK CAP CAM single 1.524 0.020
NKK NAL CAM single 1.450 0.020
NKK CAQ CAP single 1.524 0.020
NKK C NAL single 1.330 0.020
NKK N CA single 1.450 0.020
NKK CAR CAQ single 1.524 0.020
NKK CAS CAR single 1.524 0.020
NKK CA C single 1.500 0.020
NKK O C double 1.220 0.020
NKK CB CA single 1.524 0.020
NKK NAT CAS single 1.450 0.020
NKK CG CB single 1.524 0.020
NKK CD CG single 1.524 0.020
NKK CE CD single 1.524 0.020
NKK NZ CE single 1.450 0.020
NKK H1AW CAW single 1.077 0.020
NKK HBJ CBJ single 1.083 0.020
NKK HBL CBL single 1.083 0.020
NKK HBM CBM single 1.083 0.020
NKK HBO CBO single 1.083 0.020
NKK HBN CBN single 1.083 0.020
NKK HBG CBG single 1.083 0.020
NKK HBF CBF single 1.083 0.020
NKK HN N single 1.010 0.020
NKK HA CA single 1.099 0.020
NKK H1B CB single 1.092 0.020
NKK H2B CB single 1.092 0.020
NKK H1G CG single 1.092 0.020
NKK H2G CG single 1.092 0.020
NKK H1D CD single 1.092 0.020
NKK H2D CD single 1.092 0.020
NKK H1E CE single 1.092 0.020
NKK H2E CE single 1.092 0.020
NKK H1NZ NZ single 1.010 0.020
NKK H2NZ NZ single 1.010 0.020
NKK HNAL NAL single 1.010 0.020
NKK HAM CAM single 1.099 0.020
NKK H1AP CAP single 1.092 0.020
NKK H2AP CAP single 1.092 0.020
NKK H1AQ CAQ single 1.092 0.020
NKK H2AQ CAQ single 1.092 0.020
NKK H1AR CAR single 1.092 0.020
NKK H2AR CAR single 1.092 0.020
NKK H1AS CAS single 1.092 0.020
NKK H2AS CAS single 1.092 0.020
NKK H1AT NAT single 1.010 0.020
NKK H2AT NAT single 1.010 0.020
NKK HNAU NAU single 1.010 0.020
NKK HAV CAV single 1.099 0.020
NKK H1AY CAY single 1.092 0.020
NKK H2AY CAY single 1.092 0.020
NKK H1AZ CAZ single 1.092 0.020
NKK H2AZ CAZ single 1.092 0.020
NKK H1BA CBA single 1.092 0.020
NKK H2BA CBA single 1.092 0.020
NKK HNBB NBB single 1.010 0.020
NKK H1BE NBE single 0.954 0.020
NKK H1BD NBD single 1.010 0.020
NKK H2BD NBD single 1.010 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
NKK OAX CAW H1AW 123.000 3.000
NKK OAX CAW CAV 120.500 3.000
NKK H1AW CAW CAV 120.000 3.000
NKK CAW CAV HAV 108.810 3.000
NKK CAW CAV CAY 109.470 3.000
NKK CAW CAV NAU 111.600 3.000
NKK HAV CAV CAY 108.340 3.000
NKK HAV CAV NAU 108.550 3.000
NKK CAY CAV NAU 110.000 3.000
NKK CAV CAY H1AY 109.470 3.000
NKK CAV CAY H2AY 109.470 3.000
NKK CAV CAY CAZ 111.000 3.000
NKK H1AY CAY H2AY 107.900 3.000
NKK H1AY CAY CAZ 109.470 3.000
NKK H2AY CAY CAZ 109.470 3.000
NKK CAY CAZ H1AZ 109.470 3.000
NKK CAY CAZ H2AZ 109.470 3.000
NKK CAY CAZ CBA 111.000 3.000
NKK H1AZ CAZ H2AZ 107.900 3.000
NKK H1AZ CAZ CBA 109.470 3.000
NKK H2AZ CAZ CBA 109.470 3.000
NKK CAZ CBA H1BA 109.470 3.000
NKK CAZ CBA H2BA 109.470 3.000
NKK CAZ CBA NBB 112.000 3.000
NKK H1BA CBA H2BA 107.900 3.000
NKK H1BA CBA NBB 109.470 3.000
NKK H2BA CBA NBB 109.470 3.000
NKK CBA NBB HNBB 118.500 3.000
NKK CBA NBB CBC 121.500 3.000
NKK HNBB NBB CBC 120.000 3.000
NKK NBB CBC NBD 120.000 3.000
NKK NBB CBC NBE 120.000 3.000
NKK NBD CBC NBE 120.000 3.000
NKK CBC NBD H2BD 120.000 3.000
NKK CBC NBD H1BD 120.000 3.000
NKK H2BD NBD H1BD 120.000 3.000
NKK CBC NBE H1BE 120.000 3.000
NKK CAV NAU HNAU 118.500 3.000
NKK CAV NAU CAN 121.500 3.000
NKK HNAU NAU CAN 120.000 3.000
NKK NAU CAN OAO 123.000 3.000
NKK NAU CAN CAM 116.500 3.000
NKK OAO CAN CAM 120.500 3.000
NKK CAN CAM HAM 108.810 3.000
NKK CAN CAM CAP 109.470 3.000
NKK CAN CAM NAL 111.600 3.000
NKK HAM CAM CAP 108.340 3.000
NKK HAM CAM NAL 108.550 3.000
NKK CAP CAM NAL 110.000 3.000
NKK CAM CAP H1AP 109.470 3.000
NKK CAM CAP H2AP 109.470 3.000
NKK CAM CAP CAQ 111.000 3.000
NKK H1AP CAP H2AP 107.900 3.000
NKK H1AP CAP CAQ 109.470 3.000
NKK H2AP CAP CAQ 109.470 3.000
NKK CAP CAQ H1AQ 109.470 3.000
NKK CAP CAQ H2AQ 109.470 3.000
NKK CAP CAQ CAR 111.000 3.000
NKK H1AQ CAQ H2AQ 107.900 3.000
NKK H1AQ CAQ CAR 109.470 3.000
NKK H2AQ CAQ CAR 109.470 3.000
NKK CAQ CAR H1AR 109.470 3.000
NKK CAQ CAR H2AR 109.470 3.000
NKK CAQ CAR CAS 111.000 3.000
NKK H1AR CAR H2AR 107.900 3.000
NKK H1AR CAR CAS 109.470 3.000
NKK H2AR CAR CAS 109.470 3.000
NKK CAR CAS H1AS 109.470 3.000
NKK CAR CAS H2AS 109.470 3.000
NKK CAR CAS NAT 109.470 3.000
NKK H1AS CAS H2AS 107.900 3.000
NKK H1AS CAS NAT 109.470 3.000
NKK H2AS CAS NAT 109.470 3.000
NKK CAS NAT H2AT 120.000 3.000
NKK CAS NAT H1AT 120.000 3.000
NKK H2AT NAT H1AT 120.000 3.000
NKK CAM NAL HNAL 118.500 3.000
NKK CAM NAL C 121.500 3.000
NKK HNAL NAL C 120.000 3.000
NKK NAL C O 123.000 3.000
NKK NAL C CA 116.500 3.000
NKK O C CA 120.500 3.000
NKK C CA HA 108.810 3.000
NKK C CA CB 109.470 3.000
NKK C CA N 111.600 3.000
NKK HA CA CB 108.340 3.000
NKK HA CA N 108.550 3.000
NKK CB CA N 110.000 3.000
NKK CA CB H1B 109.470 3.000
NKK CA CB H2B 109.470 3.000
NKK CA CB CG 111.000 3.000
NKK H1B CB H2B 107.900 3.000
NKK H1B CB CG 109.470 3.000
NKK H2B CB CG 109.470 3.000
NKK CB CG H1G 109.470 3.000
NKK CB CG H2G 109.470 3.000
NKK CB CG CD 111.000 3.000
NKK H1G CG H2G 107.900 3.000
NKK H1G CG CD 109.470 3.000
NKK H2G CG CD 109.470 3.000
NKK CG CD H1D 109.470 3.000
NKK CG CD H2D 109.470 3.000
NKK CG CD CE 111.000 3.000
NKK H1D CD H2D 107.900 3.000
NKK H1D CD CE 109.470 3.000
NKK H2D CD CE 109.470 3.000
NKK CD CE H1E 109.470 3.000
NKK CD CE H2E 109.470 3.000
NKK CD CE NZ 109.470 3.000
NKK H1E CE H2E 107.900 3.000
NKK H1E CE NZ 109.470 3.000
NKK H2E CE NZ 109.470 3.000
NKK CE NZ H2NZ 120.000 3.000
NKK CE NZ H1NZ 120.000 3.000
NKK H2NZ NZ H1NZ 120.000 3.000
NKK CA N HN 118.500 3.000
NKK CA N CAA 121.500 3.000
NKK HN N CAA 120.000 3.000
NKK N CAA OAB 123.000 3.000
NKK N CAA CBK 120.000 3.000
NKK OAB CAA CBK 120.500 3.000
NKK CAA CBK CBJ 120.000 3.000
NKK CAA CBK CBF 120.000 3.000
NKK CBJ CBK CBF 120.000 3.000
NKK CBK CBJ HBJ 120.000 3.000
NKK CBK CBJ CBI 120.000 3.000
NKK HBJ CBJ CBI 120.000 3.000
NKK CBK CBF HBF 120.000 3.000
NKK CBK CBF CBG 120.000 3.000
NKK HBF CBF CBG 120.000 3.000
NKK CBF CBG HBG 120.000 3.000
NKK CBF CBG CBH 120.000 3.000
NKK HBG CBG CBH 120.000 3.000
NKK CBG CBH CBI 120.000 3.000
NKK CBG CBH CBN 120.000 3.000
NKK CBI CBH CBN 120.000 3.000
NKK CBH CBI CBJ 120.000 3.000
NKK CBH CBI CBL 120.000 3.000
NKK CBJ CBI CBL 120.000 3.000
NKK CBH CBN HBN 120.000 3.000
NKK CBH CBN CBO 120.000 3.000
NKK HBN CBN CBO 120.000 3.000
NKK CBN CBO HBO 120.000 3.000
NKK CBN CBO CBM 120.000 3.000
NKK HBO CBO CBM 120.000 3.000
NKK CBO CBM HBM 120.000 3.000
NKK CBO CBM CBL 120.000 3.000
NKK HBM CBM CBL 120.000 3.000
NKK CBM CBL HBL 120.000 3.000
NKK CBM CBL CBI 120.000 3.000
NKK HBL CBL CBI 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
NKK var_1 OAX CAW CAV NAU 0.325 20.000 1
NKK var_2 CAW CAV CAY CAZ 175.023 20.000 3
NKK var_3 CAV CAY CAZ CBA 180.000 20.000 3
NKK var_4 CAY CAZ CBA NBB 179.983 20.000 3
NKK var_5 CAZ CBA NBB CBC 179.956 20.000 3
NKK CONST_1 CBA NBB CBC NBE 180.000 0.000 0
NKK CONST_2 NBB CBC NBD H1BD 0.000 0.000 0
NKK CONST_3 NBB CBC NBE H1BE 180.000 0.000 0
NKK var_6 CAW CAV NAU CAN -85.067 20.000 3
NKK CONST_4 CAV NAU CAN CAM 180.000 0.000 0
NKK var_7 NAU CAN CAM NAL -179.950 20.000 3
NKK var_8 CAN CAM CAP CAQ 175.016 20.000 3
NKK var_9 CAM CAP CAQ CAR 179.984 20.000 3
NKK var_10 CAP CAQ CAR CAS 179.976 20.000 3
NKK var_11 CAQ CAR CAS NAT -179.982 20.000 3
NKK var_12 CAR CAS NAT H1AT 55.991 20.000 1
NKK var_13 CAN CAM NAL C -154.987 20.000 3
NKK CONST_5 CAM NAL C CA 180.000 0.000 0
NKK var_14 NAL C CA N 179.988 20.000 3
NKK var_15 C CA CB CG 175.011 20.000 3
NKK var_16 CA CB CG CD -179.958 20.000 3
NKK var_17 CB CG CD CE -179.964 20.000 3
NKK var_18 CG CD CE NZ 179.983 20.000 3
NKK var_19 CD CE NZ H1NZ 179.994 20.000 1
NKK var_20 C CA N CAA -154.993 20.000 3
NKK CONST_6 CA N CAA CBK 180.000 0.000 0
NKK var_21 N CAA CBK CBF -0.172 20.000 1
NKK CONST_7 CAA CBK CBJ CBI 180.000 0.000 0
NKK CONST_8 CBK CBJ CBI CBH 0.000 0.000 0
NKK CONST_9 CAA CBK CBF CBG 180.000 0.000 0
NKK CONST_10 CBK CBF CBG CBH 0.000 0.000 0
NKK CONST_11 CBF CBG CBH CBN 180.000 0.000 0
NKK CONST_12 CBG CBH CBI CBJ 0.000 0.000 0
NKK CONST_13 CBH CBI CBL CBM 0.000 0.000 0
NKK CONST_14 CBG CBH CBN CBO 180.000 0.000 0
NKK CONST_15 CBH CBN CBO CBM 0.000 0.000 0
NKK CONST_16 CBN CBO CBM CBL 0.000 0.000 0
NKK CONST_17 CBO CBM CBL CBI 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
NKK chir_01 CA N CB C negativ
NKK chir_02 CAM NAL CAP CAN negativ
NKK chir_03 CAV CAW NAU CAY 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
NKK plan-1 CAW 0.020
NKK plan-1 CAV 0.020
NKK plan-1 OAX 0.020
NKK plan-1 H1AW 0.020
NKK plan-2 CBJ 0.020
NKK plan-2 CBI 0.020
NKK plan-2 CBK 0.020
NKK plan-2 HBJ 0.020
NKK plan-2 CBG 0.020
NKK plan-2 CBF 0.020
NKK plan-2 CBL 0.020
NKK plan-2 CBH 0.020
NKK plan-2 CBM 0.020
NKK plan-2 CBO 0.020
NKK plan-2 CBN 0.020
NKK plan-2 HBL 0.020
NKK plan-2 HBM 0.020
NKK plan-2 HBO 0.020
NKK plan-2 HBN 0.020
NKK plan-2 HBG 0.020
NKK plan-2 HBF 0.020
NKK plan-2 CAA 0.020
NKK plan-3 CAA 0.020
NKK plan-3 CBK 0.020
NKK plan-3 OAB 0.020
NKK plan-3 N 0.020
NKK plan-3 HN 0.020
NKK plan-4 N 0.020
NKK plan-4 CAA 0.020
NKK plan-4 CA 0.020
NKK plan-4 HN 0.020
NKK plan-5 NZ 0.020
NKK plan-5 CE 0.020
NKK plan-5 H1NZ 0.020
NKK plan-5 H2NZ 0.020
NKK plan-6 C 0.020
NKK plan-6 CA 0.020
NKK plan-6 O 0.020
NKK plan-6 NAL 0.020
NKK plan-6 HNAL 0.020
NKK plan-7 NAL 0.020
NKK plan-7 C 0.020
NKK plan-7 CAM 0.020
NKK plan-7 HNAL 0.020
NKK plan-8 NAT 0.020
NKK plan-8 CAS 0.020
NKK plan-8 H1AT 0.020
NKK plan-8 H2AT 0.020
NKK plan-9 CAN 0.020
NKK plan-9 CAM 0.020
NKK plan-9 OAO 0.020
NKK plan-9 NAU 0.020
NKK plan-9 HNAU 0.020
NKK plan-10 NAU 0.020
NKK plan-10 CAN 0.020
NKK plan-10 CAV 0.020
NKK plan-10 HNAU 0.020
NKK plan-11 NBB 0.020
NKK plan-11 CBA 0.020
NKK plan-11 CBC 0.020
NKK plan-11 HNBB 0.020
NKK plan-12 CBC 0.020
NKK plan-12 NBB 0.020
NKK plan-12 NBE 0.020
NKK plan-12 NBD 0.020
NKK plan-12 H1BE 0.020
NKK plan-12 HNBB 0.020
NKK plan-12 H2BD 0.020
NKK plan-12 H1BD 0.020
NKK plan-13 NBD 0.020
NKK plan-13 CBC 0.020
NKK plan-13 H1BD 0.020
NKK plan-13 H2BD 0.020
# ------------------------------------------------------
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