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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
009 009 '(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzy' non-polymer 88 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_009
#
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
009 O33 O O 0.000 0.000 0.000 0.000
009 C32 C C 0.000 -0.935 0.328 -0.703
009 N31 N NH1 0.000 -2.027 0.942 -0.227
009 HN31 H H 0.000 -2.183 1.191 0.740
009 N34 N N 0.000 -0.970 0.108 -2.024
009 C36 C CH2 0.000 0.086 -0.542 -2.804
009 H36 H H 0.000 1.059 -0.294 -2.375
009 H36A H H 0.000 0.044 -0.191 -3.837
009 C41 C CR6 0.000 -0.113 -2.036 -2.771
009 C43 C CR16 0.000 0.375 -2.775 -1.710
009 H43 H H 0.000 0.901 -2.281 -0.902
009 C44 C CR16 0.000 0.192 -4.145 -1.679
009 H44 H H 0.000 0.574 -4.724 -0.848
009 C46 C CR16 0.000 -0.479 -4.775 -2.710
009 H46 H H 0.000 -0.627 -5.848 -2.684
009 C45 C CR16 0.000 -0.962 -4.036 -3.775
009 H45 H H 0.000 -1.484 -4.531 -4.585
009 C42 C CR16 0.000 -0.779 -2.667 -3.805
009 H42 H H 0.000 -1.157 -2.088 -4.638
009 C35 C CH2 0.000 -2.235 0.625 -2.567
009 H35 H H 0.000 -2.843 -0.163 -3.016
009 H35A H H 0.000 -2.075 1.421 -3.298
009 C30 C CT 0.000 -2.961 1.196 -1.333
009 C51 C CH2 0.000 -3.203 2.698 -1.498
009 H51 H H 0.000 -3.918 2.864 -2.306
009 H51A H H 0.000 -2.261 3.194 -1.740
009 C56 C CR6 0.000 -3.753 3.261 -0.213
009 C55 C CR16 0.000 -2.892 3.741 0.756
009 H55 H H 0.000 -1.822 3.712 0.591
009 C54 C CR16 0.000 -3.397 4.258 1.935
009 H54 H H 0.000 -2.722 4.633 2.695
009 C53 C CR16 0.000 -4.763 4.296 2.144
009 H53 H H 0.000 -5.158 4.701 3.067
009 C57 C CR16 0.000 -5.119 3.299 -0.004
009 H57 H H 0.000 -5.794 2.924 -0.763
009 C52 C CR16 0.000 -5.623 3.816 1.175
009 H52 H H 0.000 -6.693 3.845 1.340
009 C C C 0.000 -4.263 0.474 -1.104
009 O O O 0.000 -4.883 0.028 -2.045
009 N N NH1 0.000 -4.735 0.319 0.149
009 HN H H 0.000 -4.183 0.624 0.938
009 CA C CH1 0.000 -6.049 -0.292 0.366
009 HA H H 0.000 -6.440 -0.668 -0.590
009 CB C CH2 0.000 -5.916 -1.452 1.354
009 HB H H 0.000 -6.909 -1.831 1.605
009 HBA H H 0.000 -5.422 -1.101 2.262
009 CG C CR6 0.000 -5.099 -2.553 0.729
009 CD2 C CR16 0.000 -5.729 -3.599 0.080
009 HD2 H H 0.000 -6.810 -3.627 0.021
009 CE2 C CR16 0.000 -4.980 -4.608 -0.493
009 HE2 H H 0.000 -5.474 -5.427 -1.002
009 CZ C CR16 0.000 -3.600 -4.574 -0.418
009 HZ H H 0.000 -3.012 -5.363 -0.871
009 CE1 C CR16 0.000 -2.970 -3.531 0.236
009 HE1 H H 0.000 -1.889 -3.505 0.299
009 CD1 C CR16 0.000 -3.719 -2.521 0.809
009 HD1 H H 0.000 -3.225 -1.705 1.321
009 C1 C CH1 0.000 -7.011 0.754 0.933
009 H1 H H 0.000 -7.038 1.627 0.266
009 OG O OH1 0.000 -6.563 1.158 2.229
009 HOG H H 0.000 -6.540 0.390 2.816
009 C2 C CH2 0.000 -8.413 0.153 1.043
009 H2 H H 0.000 -8.404 -0.660 1.773
009 H2A H H 0.000 -8.718 -0.237 0.070
009 N2 N NH1 0.000 -9.359 1.191 1.475
009 HN2 H H 0.000 -9.107 2.150 1.667
009 C20 C CH2 0.000 -10.719 0.647 1.591
009 H20 H H 0.000 -10.726 -0.162 2.324
009 H20A H H 0.000 -11.040 0.261 0.621
009 C21 C CR6 0.000 -11.659 1.738 2.035
009 C26 C CR16 0.000 -11.882 1.951 3.381
009 H26 H H 0.000 -11.385 1.332 4.117
009 C25 C CR6 0.000 -12.746 2.960 3.790
009 N27 N N 0.000 -12.970 3.181 5.151
009 C29 C CH3 0.000 -12.290 2.351 6.149
009 H29B H H 0.000 -12.897 2.267 7.014
009 H29A H H 0.000 -12.114 1.386 5.748
009 H29 H H 0.000 -11.365 2.797 6.412
009 C28 C CH3 0.000 -13.884 4.243 5.580
009 H28B H H 0.000 -13.575 4.619 6.521
009 H28A H H 0.000 -13.877 5.027 4.868
009 H28 H H 0.000 -14.867 3.853 5.663
009 C24 C CR16 0.000 -13.389 3.745 2.842
009 H24 H H 0.000 -14.066 4.529 3.157
009 C23 C CR16 0.000 -13.165 3.524 1.497
009 H23 H H 0.000 -13.666 4.137 0.757
009 C22 C CR16 0.000 -12.301 2.522 1.094
009 H22 H H 0.000 -12.127 2.351 0.039
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
009 O33 n/a C32 START
009 C32 O33 N34 .
009 N31 C32 HN31 .
009 HN31 N31 . .
009 N34 C32 C35 .
009 C36 N34 C41 .
009 H36 C36 . .
009 H36A C36 . .
009 C41 C36 C43 .
009 C43 C41 C44 .
009 H43 C43 . .
009 C44 C43 C46 .
009 H44 C44 . .
009 C46 C44 C45 .
009 H46 C46 . .
009 C45 C46 C42 .
009 H45 C45 . .
009 C42 C45 H42 .
009 H42 C42 . .
009 C35 N34 C30 .
009 H35 C35 . .
009 H35A C35 . .
009 C30 C35 C .
009 C51 C30 C56 .
009 H51 C51 . .
009 H51A C51 . .
009 C56 C51 C57 .
009 C55 C56 C54 .
009 H55 C55 . .
009 C54 C55 C53 .
009 H54 C54 . .
009 C53 C54 H53 .
009 H53 C53 . .
009 C57 C56 C52 .
009 H57 C57 . .
009 C52 C57 H52 .
009 H52 C52 . .
009 C C30 N .
009 O C . .
009 N C CA .
009 HN N . .
009 CA N C1 .
009 HA CA . .
009 CB CA CG .
009 HB CB . .
009 HBA CB . .
009 CG CB CD2 .
009 CD2 CG CE2 .
009 HD2 CD2 . .
009 CE2 CD2 CZ .
009 HE2 CE2 . .
009 CZ CE2 CE1 .
009 HZ CZ . .
009 CE1 CZ CD1 .
009 HE1 CE1 . .
009 CD1 CE1 HD1 .
009 HD1 CD1 . .
009 C1 CA C2 .
009 H1 C1 . .
009 OG C1 HOG .
009 HOG OG . .
009 C2 C1 N2 .
009 H2 C2 . .
009 H2A C2 . .
009 N2 C2 C20 .
009 HN2 N2 . .
009 C20 N2 C21 .
009 H20 C20 . .
009 H20A C20 . .
009 C21 C20 C26 .
009 C26 C21 C25 .
009 H26 C26 . .
009 C25 C26 C24 .
009 N27 C25 C28 .
009 C29 N27 H29 .
009 H29B C29 . .
009 H29A C29 . .
009 H29 C29 . .
009 C28 N27 H28 .
009 H28B C28 . .
009 H28A C28 . .
009 H28 C28 . .
009 C24 C25 C23 .
009 H24 C24 . .
009 C23 C24 C22 .
009 H23 C23 . .
009 C22 C23 H22 .
009 H22 C22 . END
009 CG CD1 . ADD
009 C21 C22 . ADD
009 C30 N31 . ADD
009 C41 C42 . ADD
009 C52 C53 . 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
009 O C double 1.220 0.020
009 N C single 1.330 0.020
009 C C30 single 1.507 0.020
009 CA N single 1.450 0.020
009 CB CA single 1.524 0.020
009 C1 CA single 1.524 0.020
009 CG CB single 1.511 0.020
009 CG CD1 double 1.390 0.020
009 CD2 CG single 1.390 0.020
009 CD1 CE1 single 1.390 0.020
009 CE2 CD2 double 1.390 0.020
009 CE1 CZ double 1.390 0.020
009 CZ CE2 single 1.390 0.020
009 OG C1 single 1.432 0.020
009 C2 C1 single 1.524 0.020
009 N2 C2 single 1.450 0.020
009 C20 N2 single 1.450 0.020
009 C21 C20 single 1.511 0.020
009 C21 C22 double 1.390 0.020
009 C26 C21 single 1.390 0.020
009 C22 C23 single 1.390 0.020
009 C23 C24 double 1.390 0.020
009 C24 C25 single 1.390 0.020
009 C25 C26 double 1.390 0.020
009 N27 C25 single 1.400 0.020
009 C28 N27 single 1.455 0.020
009 C29 N27 single 1.455 0.020
009 C30 N31 single 1.450 0.020
009 C30 C35 single 1.524 0.020
009 C51 C30 single 1.524 0.020
009 N31 C32 single 1.330 0.020
009 C32 O33 double 1.220 0.020
009 N34 C32 single 1.330 0.020
009 C35 N34 single 1.455 0.020
009 C36 N34 single 1.455 0.020
009 C41 C36 single 1.511 0.020
009 C41 C42 double 1.390 0.020
009 C43 C41 single 1.390 0.020
009 C42 C45 single 1.390 0.020
009 C44 C43 double 1.390 0.020
009 C46 C44 single 1.390 0.020
009 C45 C46 double 1.390 0.020
009 C56 C51 single 1.511 0.020
009 C52 C53 double 1.390 0.020
009 C52 C57 single 1.390 0.020
009 C53 C54 single 1.390 0.020
009 C54 C55 double 1.390 0.020
009 C55 C56 single 1.390 0.020
009 C57 C56 double 1.390 0.020
009 HN N single 1.010 0.020
009 HA CA single 1.099 0.020
009 HB CB single 1.092 0.020
009 HBA CB single 1.092 0.020
009 HD1 CD1 single 1.083 0.020
009 HD2 CD2 single 1.083 0.020
009 HE1 CE1 single 1.083 0.020
009 HE2 CE2 single 1.083 0.020
009 HZ CZ single 1.083 0.020
009 H1 C1 single 1.099 0.020
009 HOG OG single 0.967 0.020
009 H2 C2 single 1.092 0.020
009 H2A C2 single 1.092 0.020
009 HN2 N2 single 1.010 0.020
009 H20 C20 single 1.092 0.020
009 H20A C20 single 1.092 0.020
009 H22 C22 single 1.083 0.020
009 H23 C23 single 1.083 0.020
009 H24 C24 single 1.083 0.020
009 H26 C26 single 1.083 0.020
009 H28 C28 single 1.059 0.020
009 H28A C28 single 1.059 0.020
009 H28B C28 single 1.059 0.020
009 H29 C29 single 1.059 0.020
009 H29A C29 single 1.059 0.020
009 H29B C29 single 1.059 0.020
009 HN31 N31 single 1.010 0.020
009 H35 C35 single 1.092 0.020
009 H35A C35 single 1.092 0.020
009 H36 C36 single 1.092 0.020
009 H36A C36 single 1.092 0.020
009 H42 C42 single 1.083 0.020
009 H43 C43 single 1.083 0.020
009 H44 C44 single 1.083 0.020
009 H45 C45 single 1.083 0.020
009 H46 C46 single 1.083 0.020
009 H51 C51 single 1.092 0.020
009 H51A C51 single 1.092 0.020
009 H52 C52 single 1.083 0.020
009 H53 C53 single 1.083 0.020
009 H54 C54 single 1.083 0.020
009 H55 C55 single 1.083 0.020
009 H57 C57 single 1.083 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
009 O33 C32 N31 123.000 3.000
009 O33 C32 N34 123.000 3.000
009 N31 C32 N34 120.000 3.000
009 C32 N31 HN31 120.000 3.000
009 C32 N31 C30 121.500 3.000
009 HN31 N31 C30 118.500 3.000
009 C32 N34 C36 127.000 3.000
009 C32 N34 C35 127.000 3.000
009 C36 N34 C35 120.000 3.000
009 N34 C36 H36 109.470 3.000
009 N34 C36 H36A 109.470 3.000
009 N34 C36 C41 109.470 3.000
009 H36 C36 H36A 107.900 3.000
009 H36 C36 C41 109.470 3.000
009 H36A C36 C41 109.470 3.000
009 C36 C41 C43 120.000 3.000
009 C36 C41 C42 120.000 3.000
009 C43 C41 C42 120.000 3.000
009 C41 C43 H43 120.000 3.000
009 C41 C43 C44 120.000 3.000
009 H43 C43 C44 120.000 3.000
009 C43 C44 H44 120.000 3.000
009 C43 C44 C46 120.000 3.000
009 H44 C44 C46 120.000 3.000
009 C44 C46 H46 120.000 3.000
009 C44 C46 C45 120.000 3.000
009 H46 C46 C45 120.000 3.000
009 C46 C45 H45 120.000 3.000
009 C46 C45 C42 120.000 3.000
009 H45 C45 C42 120.000 3.000
009 C45 C42 H42 120.000 3.000
009 C45 C42 C41 120.000 3.000
009 H42 C42 C41 120.000 3.000
009 N34 C35 H35 109.470 3.000
009 N34 C35 H35A 109.470 3.000
009 N34 C35 C30 109.500 3.000
009 H35 C35 H35A 107.900 3.000
009 H35 C35 C30 109.470 3.000
009 H35A C35 C30 109.470 3.000
009 C35 C30 C51 111.000 3.000
009 C35 C30 C 109.470 3.000
009 C35 C30 N31 110.000 3.000
009 C51 C30 C 109.470 3.000
009 C51 C30 N31 110.000 3.000
009 C C30 N31 111.600 3.000
009 C30 C51 H51 109.470 3.000
009 C30 C51 H51A 109.470 3.000
009 C30 C51 C56 109.470 3.000
009 H51 C51 H51A 107.900 3.000
009 H51 C51 C56 109.470 3.000
009 H51A C51 C56 109.470 3.000
009 C51 C56 C55 120.000 3.000
009 C51 C56 C57 120.000 3.000
009 C55 C56 C57 120.000 3.000
009 C56 C55 H55 120.000 3.000
009 C56 C55 C54 120.000 3.000
009 H55 C55 C54 120.000 3.000
009 C55 C54 H54 120.000 3.000
009 C55 C54 C53 120.000 3.000
009 H54 C54 C53 120.000 3.000
009 C54 C53 H53 120.000 3.000
009 C54 C53 C52 120.000 3.000
009 H53 C53 C52 120.000 3.000
009 C56 C57 H57 120.000 3.000
009 C56 C57 C52 120.000 3.000
009 H57 C57 C52 120.000 3.000
009 C57 C52 H52 120.000 3.000
009 C57 C52 C53 120.000 3.000
009 H52 C52 C53 120.000 3.000
009 C30 C O 120.500 3.000
009 C30 C N 116.500 3.000
009 O C N 123.000 3.000
009 C N HN 120.000 3.000
009 C N CA 121.500 3.000
009 HN N CA 118.500 3.000
009 N CA HA 108.550 3.000
009 N CA CB 110.000 3.000
009 N CA C1 110.000 3.000
009 HA CA CB 108.340 3.000
009 HA CA C1 108.340 3.000
009 CB CA C1 111.000 3.000
009 CA CB HB 109.470 3.000
009 CA CB HBA 109.470 3.000
009 CA CB CG 109.470 3.000
009 HB CB HBA 107.900 3.000
009 HB CB CG 109.470 3.000
009 HBA CB CG 109.470 3.000
009 CB CG CD2 120.000 3.000
009 CB CG CD1 120.000 3.000
009 CD2 CG CD1 120.000 3.000
009 CG CD2 HD2 120.000 3.000
009 CG CD2 CE2 120.000 3.000
009 HD2 CD2 CE2 120.000 3.000
009 CD2 CE2 HE2 120.000 3.000
009 CD2 CE2 CZ 120.000 3.000
009 HE2 CE2 CZ 120.000 3.000
009 CE2 CZ HZ 120.000 3.000
009 CE2 CZ CE1 120.000 3.000
009 HZ CZ CE1 120.000 3.000
009 CZ CE1 HE1 120.000 3.000
009 CZ CE1 CD1 120.000 3.000
009 HE1 CE1 CD1 120.000 3.000
009 CE1 CD1 HD1 120.000 3.000
009 CE1 CD1 CG 120.000 3.000
009 HD1 CD1 CG 120.000 3.000
009 CA C1 H1 108.340 3.000
009 CA C1 OG 109.470 3.000
009 CA C1 C2 111.000 3.000
009 H1 C1 OG 109.470 3.000
009 H1 C1 C2 108.340 3.000
009 OG C1 C2 109.470 3.000
009 C1 OG HOG 109.470 3.000
009 C1 C2 H2 109.470 3.000
009 C1 C2 H2A 109.470 3.000
009 C1 C2 N2 110.000 3.000
009 H2 C2 H2A 107.900 3.000
009 H2 C2 N2 109.470 3.000
009 H2A C2 N2 109.470 3.000
009 C2 N2 HN2 118.500 3.000
009 C2 N2 C20 120.000 3.000
009 HN2 N2 C20 118.500 3.000
009 N2 C20 H20 109.470 3.000
009 N2 C20 H20A 109.470 3.000
009 N2 C20 C21 109.500 3.000
009 H20 C20 H20A 107.900 3.000
009 H20 C20 C21 109.470 3.000
009 H20A C20 C21 109.470 3.000
009 C20 C21 C26 120.000 3.000
009 C20 C21 C22 120.000 3.000
009 C26 C21 C22 120.000 3.000
009 C21 C26 H26 120.000 3.000
009 C21 C26 C25 120.000 3.000
009 H26 C26 C25 120.000 3.000
009 C26 C25 N27 120.000 3.000
009 C26 C25 C24 120.000 3.000
009 N27 C25 C24 120.000 3.000
009 C25 N27 C29 120.000 3.000
009 C25 N27 C28 120.000 3.000
009 C29 N27 C28 120.000 3.000
009 N27 C29 H29B 109.470 3.000
009 N27 C29 H29A 109.470 3.000
009 N27 C29 H29 109.470 3.000
009 H29B C29 H29A 109.470 3.000
009 H29B C29 H29 109.470 3.000
009 H29A C29 H29 109.470 3.000
009 N27 C28 H28B 109.470 3.000
009 N27 C28 H28A 109.470 3.000
009 N27 C28 H28 109.470 3.000
009 H28B C28 H28A 109.470 3.000
009 H28B C28 H28 109.470 3.000
009 H28A C28 H28 109.470 3.000
009 C25 C24 H24 120.000 3.000
009 C25 C24 C23 120.000 3.000
009 H24 C24 C23 120.000 3.000
009 C24 C23 H23 120.000 3.000
009 C24 C23 C22 120.000 3.000
009 H23 C23 C22 120.000 3.000
009 C23 C22 H22 120.000 3.000
009 C23 C22 C21 120.000 3.000
009 H22 C22 C21 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
009 CONST_1 O33 C32 N31 C30 180.000 0.000 0
009 CONST_2 O33 C32 N34 C35 180.000 0.000 0
009 var_1 C32 N34 C36 C41 86.390 20.000 1
009 var_2 N34 C36 C41 C43 -84.152 20.000 2
009 CONST_3 C36 C41 C42 C45 180.000 0.000 0
009 CONST_4 C36 C41 C43 C44 180.000 0.000 0
009 CONST_5 C41 C43 C44 C46 0.000 0.000 0
009 CONST_6 C43 C44 C46 C45 0.000 0.000 0
009 CONST_7 C44 C46 C45 C42 0.000 0.000 0
009 CONST_8 C46 C45 C42 C41 0.000 0.000 0
009 var_3 C32 N34 C35 C30 0.000 20.000 1
009 var_4 N34 C35 C30 C -120.000 20.000 1
009 var_5 C35 C30 N31 C32 0.000 20.000 1
009 var_6 C35 C30 C51 C56 -172.924 20.000 1
009 var_7 C30 C51 C56 C57 -90.029 20.000 2
009 CONST_9 C51 C56 C55 C54 180.000 0.000 0
009 CONST_10 C56 C55 C54 C53 0.000 0.000 0
009 CONST_11 C55 C54 C53 C52 0.000 0.000 0
009 CONST_12 C51 C56 C57 C52 180.000 0.000 0
009 CONST_13 C56 C57 C52 C53 0.000 0.000 0
009 CONST_14 C57 C52 C53 C54 0.000 0.000 0
009 var_8 C35 C30 C N 148.451 20.000 1
009 CONST_15 C30 C N CA 180.000 0.000 0
009 var_9 C N CA C1 -113.071 20.000 3
009 var_10 N CA CB CG -66.491 20.000 3
009 var_11 CA CB CG CD2 -94.495 20.000 2
009 CONST_16 CB CG CD1 CE1 180.000 0.000 0
009 CONST_17 CB CG CD2 CE2 180.000 0.000 0
009 CONST_18 CG CD2 CE2 CZ 0.000 0.000 0
009 CONST_19 CD2 CE2 CZ CE1 0.000 0.000 0
009 CONST_20 CE2 CZ CE1 CD1 0.000 0.000 0
009 CONST_21 CZ CE1 CD1 CG 0.000 0.000 0
009 var_12 N CA C1 C2 175.005 20.000 3
009 var_13 CA C1 OG HOG -60.066 20.000 1
009 var_14 CA C1 C2 N2 -175.025 20.000 3
009 var_15 C1 C2 N2 C20 179.992 20.000 3
009 var_16 C2 N2 C20 C21 179.980 20.000 3
009 var_17 N2 C20 C21 C26 -90.237 20.000 2
009 CONST_22 C20 C21 C22 C23 180.000 0.000 0
009 CONST_23 C20 C21 C26 C25 180.000 0.000 0
009 CONST_24 C21 C26 C25 C24 0.000 0.000 0
009 var_18 C26 C25 N27 C28 -179.810 20.000 1
009 var_19 C25 N27 C29 H29 90.048 20.000 1
009 var_20 C25 N27 C28 H28 89.928 20.000 1
009 CONST_25 C26 C25 C24 C23 0.000 0.000 0
009 CONST_26 C25 C24 C23 C22 0.000 0.000 0
009 CONST_27 C24 C23 C22 C21 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
009 chir_01 CA N CB C1 negativ
009 chir_02 C1 CA OG C2 positiv
009 chir_03 C30 C N31 C35 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
009 plan-1 C 0.020
009 plan-1 O 0.020
009 plan-1 N 0.020
009 plan-1 C30 0.020
009 plan-1 HN 0.020
009 plan-2 N 0.020
009 plan-2 C 0.020
009 plan-2 CA 0.020
009 plan-2 HN 0.020
009 plan-3 CG 0.020
009 plan-3 CB 0.020
009 plan-3 CD1 0.020
009 plan-3 CD2 0.020
009 plan-3 CE1 0.020
009 plan-3 CE2 0.020
009 plan-3 CZ 0.020
009 plan-3 HD1 0.020
009 plan-3 HD2 0.020
009 plan-3 HE1 0.020
009 plan-3 HE2 0.020
009 plan-3 HZ 0.020
009 plan-4 N2 0.020
009 plan-4 C2 0.020
009 plan-4 C20 0.020
009 plan-4 HN2 0.020
009 plan-5 C21 0.020
009 plan-5 C20 0.020
009 plan-5 C22 0.020
009 plan-5 C26 0.020
009 plan-5 C23 0.020
009 plan-5 C24 0.020
009 plan-5 C25 0.020
009 plan-5 H22 0.020
009 plan-5 H23 0.020
009 plan-5 H24 0.020
009 plan-5 N27 0.020
009 plan-5 H26 0.020
009 plan-6 N27 0.020
009 plan-6 C25 0.020
009 plan-6 C28 0.020
009 plan-6 C29 0.020
009 plan-7 N31 0.020
009 plan-7 C30 0.020
009 plan-7 C32 0.020
009 plan-7 HN31 0.020
009 plan-8 C32 0.020
009 plan-8 N31 0.020
009 plan-8 O33 0.020
009 plan-8 N34 0.020
009 plan-8 HN31 0.020
009 plan-9 N34 0.020
009 plan-9 C32 0.020
009 plan-9 C35 0.020
009 plan-9 C36 0.020
009 plan-10 C41 0.020
009 plan-10 C36 0.020
009 plan-10 C42 0.020
009 plan-10 C43 0.020
009 plan-10 C44 0.020
009 plan-10 C45 0.020
009 plan-10 C46 0.020
009 plan-10 H42 0.020
009 plan-10 H43 0.020
009 plan-10 H44 0.020
009 plan-10 H45 0.020
009 plan-10 H46 0.020
009 plan-11 C52 0.020
009 plan-11 C53 0.020
009 plan-11 C57 0.020
009 plan-11 H52 0.020
009 plan-11 C54 0.020
009 plan-11 C55 0.020
009 plan-11 C56 0.020
009 plan-11 H53 0.020
009 plan-11 H54 0.020
009 plan-11 H55 0.020
009 plan-11 C51 0.020
009 plan-11 H57 0.020
# ------------------------------------------------------
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