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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
ALD ALD 'CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUC' non-polymer 77 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALD
#
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
ALD O34 O O 0.000 0.000 0.000 0.000
ALD C15 C C 0.000 -0.648 -0.111 1.018
ALD N16 N NH1 0.000 -0.061 0.080 2.215
ALD HNG H H 0.000 -0.601 -0.014 3.064
ALD C17 C CH1 0.000 1.361 0.426 2.288
ALD H17 H H 0.000 1.646 0.989 1.388
ALD C22 C CH2 0.000 2.193 -0.854 2.373
ALD H221 H H 0.000 3.252 -0.595 2.425
ALD H222 H H 0.000 2.011 -1.465 1.486
ALD O33 O OH1 0.000 1.822 -1.586 3.542
ALD HOX H H 0.000 2.348 -2.396 3.595
ALD C18 C CH2 0.000 1.616 1.284 3.528
ALD H181 H H 0.000 2.676 1.540 3.581
ALD H182 H H 0.000 1.333 0.724 4.422
ALD C19 C CH1 0.000 0.783 2.565 3.442
ALD H19 H H 0.000 -0.283 2.306 3.388
ALD C21 C CH3 0.000 1.181 3.349 2.190
ALD H213 H H 0.000 1.005 2.756 1.330
ALD H212 H H 0.000 0.604 4.236 2.130
ALD H211 H H 0.000 2.209 3.600 2.240
ALD C20 C CH3 0.000 1.038 3.422 4.683
ALD H203 H H 0.000 0.762 2.880 5.550
ALD H202 H H 0.000 2.066 3.672 4.736
ALD H201 H H 0.000 0.463 4.310 4.625
ALD C14 C CH1 0.000 -2.111 -0.467 0.944
ALD H14 H H 0.000 -2.706 0.333 1.406
ALD C24 C CH2 0.000 -2.355 -1.779 1.692
ALD H241 H H 0.000 -1.972 -1.693 2.711
ALD H242 H H 0.000 -1.838 -2.592 1.177
ALD C25 C CH1 0.000 -3.856 -2.072 1.732
ALD H25 H H 0.000 -4.264 -2.037 0.712
ALD C27 C CH3 0.000 -4.557 -1.023 2.597
ALD H273 H H 0.000 -4.323 -0.054 2.237
ALD H272 H H 0.000 -5.605 -1.171 2.553
ALD H271 H H 0.000 -4.230 -1.114 3.600
ALD C26 C CH3 0.000 -4.089 -3.461 2.327
ALD H263 H H 0.000 -3.604 -4.189 1.729
ALD H262 H H 0.000 -3.697 -3.496 3.311
ALD H261 H H 0.000 -5.128 -3.665 2.356
ALD N13 N NH1 0.000 -2.507 -0.623 -0.458
ALD HND H H 0.000 -1.883 -1.074 -1.111
ALD C12 C C 0.000 -3.702 -0.165 -0.876
ALD O32 O O 0.000 -4.417 0.447 -0.112
ALD C11 C CH1 0.000 -4.150 -0.413 -2.293
ALD H11 H H 0.000 -4.201 -1.495 -2.476
ALD C30 C CH2 0.000 -3.152 0.221 -3.262
ALD H301 H H 0.000 -2.148 -0.148 -3.042
ALD H302 H H 0.000 -3.173 1.306 -3.147
ALD C31 C CH1 0.000 -3.528 -0.149 -4.698
ALD H31 H H 0.000 -4.570 0.145 -4.890
ALD C33 C CH3 0.000 -3.380 -1.659 -4.890
ALD H333 H H 0.000 -4.060 -2.166 -4.256
ALD H332 H H 0.000 -3.585 -1.910 -5.899
ALD H331 H H 0.000 -2.390 -1.951 -4.650
ALD C32 C CH3 0.000 -2.604 0.582 -5.673
ALD H323 H H 0.000 -2.705 1.628 -5.541
ALD H322 H H 0.000 -1.600 0.299 -5.489
ALD H321 H H 0.000 -2.865 0.326 -6.667
ALD N10 N NH1 0.000 -5.474 0.180 -2.497
ALD HNA H H 0.000 -5.675 1.101 -2.136
ALD C9 C C 0.000 -6.424 -0.502 -3.166
ALD O31 O O 0.000 -6.190 -1.621 -3.578
ALD O8 O O2 0.000 -7.629 0.054 -3.380
ALD C7 C CH2 0.000 -8.652 -0.682 -4.103
ALD H71 H H 0.000 -8.878 -1.608 -3.570
ALD H72 H H 0.000 -8.288 -0.919 -5.105
ALD C3 C CR6 0.000 -9.898 0.158 -4.205
ALD C2 C CR16 0.000 -10.075 1.005 -5.283
ALD H2 H H 0.000 -9.317 1.065 -6.054
ALD C4 C CR16 0.000 -10.868 0.079 -3.223
ALD H4 H H 0.000 -10.733 -0.590 -2.382
ALD C5 C CR16 0.000 -12.010 0.853 -3.315
ALD H5 H H 0.000 -12.767 0.795 -2.542
ALD C6 C CR16 0.000 -12.186 1.701 -4.393
ALD H6 H H 0.000 -13.081 2.306 -4.466
ALD C1 C CR16 0.000 -11.218 1.776 -5.377
ALD H1 H H 0.000 -11.355 2.439 -6.222
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
ALD O34 n/a C15 START
ALD C15 O34 C14 .
ALD N16 C15 C17 .
ALD HNG N16 . .
ALD C17 N16 C18 .
ALD H17 C17 . .
ALD C22 C17 O33 .
ALD H221 C22 . .
ALD H222 C22 . .
ALD O33 C22 HOX .
ALD HOX O33 . .
ALD C18 C17 C19 .
ALD H181 C18 . .
ALD H182 C18 . .
ALD C19 C18 C20 .
ALD H19 C19 . .
ALD C21 C19 H211 .
ALD H213 C21 . .
ALD H212 C21 . .
ALD H211 C21 . .
ALD C20 C19 H201 .
ALD H203 C20 . .
ALD H202 C20 . .
ALD H201 C20 . .
ALD C14 C15 N13 .
ALD H14 C14 . .
ALD C24 C14 C25 .
ALD H241 C24 . .
ALD H242 C24 . .
ALD C25 C24 C26 .
ALD H25 C25 . .
ALD C27 C25 H271 .
ALD H273 C27 . .
ALD H272 C27 . .
ALD H271 C27 . .
ALD C26 C25 H261 .
ALD H263 C26 . .
ALD H262 C26 . .
ALD H261 C26 . .
ALD N13 C14 C12 .
ALD HND N13 . .
ALD C12 N13 C11 .
ALD O32 C12 . .
ALD C11 C12 N10 .
ALD H11 C11 . .
ALD C30 C11 C31 .
ALD H301 C30 . .
ALD H302 C30 . .
ALD C31 C30 C32 .
ALD H31 C31 . .
ALD C33 C31 H331 .
ALD H333 C33 . .
ALD H332 C33 . .
ALD H331 C33 . .
ALD C32 C31 H321 .
ALD H323 C32 . .
ALD H322 C32 . .
ALD H321 C32 . .
ALD N10 C11 C9 .
ALD HNA N10 . .
ALD C9 N10 O8 .
ALD O31 C9 . .
ALD O8 C9 C7 .
ALD C7 O8 C3 .
ALD H71 C7 . .
ALD H72 C7 . .
ALD C3 C7 C4 .
ALD C2 C3 H2 .
ALD H2 C2 . .
ALD C4 C3 C5 .
ALD H4 C4 . .
ALD C5 C4 C6 .
ALD H5 C5 . .
ALD C6 C5 C1 .
ALD H6 C6 . .
ALD C1 C6 H1 .
ALD H1 C1 . END
ALD C1 C2 . 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
ALD C1 C2 double 1.390 0.020
ALD C1 C6 single 1.390 0.020
ALD H1 C1 single 1.083 0.020
ALD C2 C3 single 1.390 0.020
ALD H2 C2 single 1.083 0.020
ALD C4 C3 double 1.390 0.020
ALD C3 C7 single 1.511 0.020
ALD C5 C4 single 1.390 0.020
ALD H4 C4 single 1.083 0.020
ALD C6 C5 double 1.390 0.020
ALD H5 C5 single 1.083 0.020
ALD H6 C6 single 1.083 0.020
ALD C7 O8 single 1.426 0.020
ALD H71 C7 single 1.092 0.020
ALD H72 C7 single 1.092 0.020
ALD O8 C9 single 1.454 0.020
ALD C9 N10 single 1.330 0.020
ALD O31 C9 double 1.220 0.020
ALD N10 C11 single 1.450 0.020
ALD HNA N10 single 1.010 0.020
ALD C11 C12 single 1.500 0.020
ALD C30 C11 single 1.524 0.020
ALD H11 C11 single 1.099 0.020
ALD C12 N13 single 1.330 0.020
ALD O32 C12 double 1.220 0.020
ALD N13 C14 single 1.450 0.020
ALD HND N13 single 1.010 0.020
ALD C14 C15 single 1.500 0.020
ALD C24 C14 single 1.524 0.020
ALD H14 C14 single 1.099 0.020
ALD N16 C15 single 1.330 0.020
ALD C15 O34 double 1.220 0.020
ALD C17 N16 single 1.450 0.020
ALD HNG N16 single 1.010 0.020
ALD C18 C17 single 1.524 0.020
ALD C22 C17 single 1.524 0.020
ALD H17 C17 single 1.099 0.020
ALD C19 C18 single 1.524 0.020
ALD H181 C18 single 1.092 0.020
ALD H182 C18 single 1.092 0.020
ALD C20 C19 single 1.524 0.020
ALD C21 C19 single 1.524 0.020
ALD H19 C19 single 1.099 0.020
ALD H201 C20 single 1.059 0.020
ALD H202 C20 single 1.059 0.020
ALD H203 C20 single 1.059 0.020
ALD H211 C21 single 1.059 0.020
ALD H212 C21 single 1.059 0.020
ALD H213 C21 single 1.059 0.020
ALD O33 C22 single 1.432 0.020
ALD H221 C22 single 1.092 0.020
ALD H222 C22 single 1.092 0.020
ALD C25 C24 single 1.524 0.020
ALD H241 C24 single 1.092 0.020
ALD H242 C24 single 1.092 0.020
ALD C26 C25 single 1.524 0.020
ALD C27 C25 single 1.524 0.020
ALD H25 C25 single 1.099 0.020
ALD H261 C26 single 1.059 0.020
ALD H262 C26 single 1.059 0.020
ALD H263 C26 single 1.059 0.020
ALD H271 C27 single 1.059 0.020
ALD H272 C27 single 1.059 0.020
ALD H273 C27 single 1.059 0.020
ALD C31 C30 single 1.524 0.020
ALD H301 C30 single 1.092 0.020
ALD H302 C30 single 1.092 0.020
ALD C32 C31 single 1.524 0.020
ALD C33 C31 single 1.524 0.020
ALD H31 C31 single 1.099 0.020
ALD H321 C32 single 1.059 0.020
ALD H322 C32 single 1.059 0.020
ALD H323 C32 single 1.059 0.020
ALD H331 C33 single 1.059 0.020
ALD H332 C33 single 1.059 0.020
ALD H333 C33 single 1.059 0.020
ALD HOX O33 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
ALD O34 C15 N16 123.000 3.000
ALD O34 C15 C14 120.500 3.000
ALD N16 C15 C14 116.500 3.000
ALD C15 N16 HNG 120.000 3.000
ALD C15 N16 C17 121.500 3.000
ALD HNG N16 C17 118.500 3.000
ALD N16 C17 H17 108.550 3.000
ALD N16 C17 C22 110.000 3.000
ALD N16 C17 C18 110.000 3.000
ALD H17 C17 C22 108.340 3.000
ALD H17 C17 C18 108.340 3.000
ALD C22 C17 C18 109.470 3.000
ALD C17 C22 H221 109.470 3.000
ALD C17 C22 H222 109.470 3.000
ALD C17 C22 O33 109.470 3.000
ALD H221 C22 H222 107.900 3.000
ALD H221 C22 O33 109.470 3.000
ALD H222 C22 O33 109.470 3.000
ALD C22 O33 HOX 109.470 3.000
ALD C17 C18 H181 109.470 3.000
ALD C17 C18 H182 109.470 3.000
ALD C17 C18 C19 111.000 3.000
ALD H181 C18 H182 107.900 3.000
ALD H181 C18 C19 109.470 3.000
ALD H182 C18 C19 109.470 3.000
ALD C18 C19 H19 108.340 3.000
ALD C18 C19 C21 111.000 3.000
ALD C18 C19 C20 111.000 3.000
ALD H19 C19 C21 108.340 3.000
ALD H19 C19 C20 108.340 3.000
ALD C21 C19 C20 111.000 3.000
ALD C19 C21 H213 109.470 3.000
ALD C19 C21 H212 109.470 3.000
ALD C19 C21 H211 109.470 3.000
ALD H213 C21 H212 109.470 3.000
ALD H213 C21 H211 109.470 3.000
ALD H212 C21 H211 109.470 3.000
ALD C19 C20 H203 109.470 3.000
ALD C19 C20 H202 109.470 3.000
ALD C19 C20 H201 109.470 3.000
ALD H203 C20 H202 109.470 3.000
ALD H203 C20 H201 109.470 3.000
ALD H202 C20 H201 109.470 3.000
ALD C15 C14 H14 108.810 3.000
ALD C15 C14 C24 109.470 3.000
ALD C15 C14 N13 111.600 3.000
ALD H14 C14 C24 108.340 3.000
ALD H14 C14 N13 108.550 3.000
ALD C24 C14 N13 110.000 3.000
ALD C14 C24 H241 109.470 3.000
ALD C14 C24 H242 109.470 3.000
ALD C14 C24 C25 111.000 3.000
ALD H241 C24 H242 107.900 3.000
ALD H241 C24 C25 109.470 3.000
ALD H242 C24 C25 109.470 3.000
ALD C24 C25 H25 108.340 3.000
ALD C24 C25 C27 111.000 3.000
ALD C24 C25 C26 111.000 3.000
ALD H25 C25 C27 108.340 3.000
ALD H25 C25 C26 108.340 3.000
ALD C27 C25 C26 111.000 3.000
ALD C25 C27 H273 109.470 3.000
ALD C25 C27 H272 109.470 3.000
ALD C25 C27 H271 109.470 3.000
ALD H273 C27 H272 109.470 3.000
ALD H273 C27 H271 109.470 3.000
ALD H272 C27 H271 109.470 3.000
ALD C25 C26 H263 109.470 3.000
ALD C25 C26 H262 109.470 3.000
ALD C25 C26 H261 109.470 3.000
ALD H263 C26 H262 109.470 3.000
ALD H263 C26 H261 109.470 3.000
ALD H262 C26 H261 109.470 3.000
ALD C14 N13 HND 118.500 3.000
ALD C14 N13 C12 121.500 3.000
ALD HND N13 C12 120.000 3.000
ALD N13 C12 O32 123.000 3.000
ALD N13 C12 C11 116.500 3.000
ALD O32 C12 C11 120.500 3.000
ALD C12 C11 H11 108.810 3.000
ALD C12 C11 C30 109.470 3.000
ALD C12 C11 N10 111.600 3.000
ALD H11 C11 C30 108.340 3.000
ALD H11 C11 N10 108.550 3.000
ALD C30 C11 N10 110.000 3.000
ALD C11 C30 H301 109.470 3.000
ALD C11 C30 H302 109.470 3.000
ALD C11 C30 C31 111.000 3.000
ALD H301 C30 H302 107.900 3.000
ALD H301 C30 C31 109.470 3.000
ALD H302 C30 C31 109.470 3.000
ALD C30 C31 H31 108.340 3.000
ALD C30 C31 C33 111.000 3.000
ALD C30 C31 C32 111.000 3.000
ALD H31 C31 C33 108.340 3.000
ALD H31 C31 C32 108.340 3.000
ALD C33 C31 C32 111.000 3.000
ALD C31 C33 H333 109.470 3.000
ALD C31 C33 H332 109.470 3.000
ALD C31 C33 H331 109.470 3.000
ALD H333 C33 H332 109.470 3.000
ALD H333 C33 H331 109.470 3.000
ALD H332 C33 H331 109.470 3.000
ALD C31 C32 H323 109.470 3.000
ALD C31 C32 H322 109.470 3.000
ALD C31 C32 H321 109.470 3.000
ALD H323 C32 H322 109.470 3.000
ALD H323 C32 H321 109.470 3.000
ALD H322 C32 H321 109.470 3.000
ALD C11 N10 HNA 118.500 3.000
ALD C11 N10 C9 121.500 3.000
ALD HNA N10 C9 120.000 3.000
ALD N10 C9 O31 123.000 3.000
ALD N10 C9 O8 118.000 3.000
ALD O31 C9 O8 119.000 3.000
ALD C9 O8 C7 120.000 3.000
ALD O8 C7 H71 109.470 3.000
ALD O8 C7 H72 109.470 3.000
ALD O8 C7 C3 109.470 3.000
ALD H71 C7 H72 107.900 3.000
ALD H71 C7 C3 109.470 3.000
ALD H72 C7 C3 109.470 3.000
ALD C7 C3 C2 120.000 3.000
ALD C7 C3 C4 120.000 3.000
ALD C2 C3 C4 120.000 3.000
ALD C3 C2 H2 120.000 3.000
ALD C3 C2 C1 120.000 3.000
ALD H2 C2 C1 120.000 3.000
ALD C3 C4 H4 120.000 3.000
ALD C3 C4 C5 120.000 3.000
ALD H4 C4 C5 120.000 3.000
ALD C4 C5 H5 120.000 3.000
ALD C4 C5 C6 120.000 3.000
ALD H5 C5 C6 120.000 3.000
ALD C5 C6 H6 120.000 3.000
ALD C5 C6 C1 120.000 3.000
ALD H6 C6 C1 120.000 3.000
ALD C6 C1 H1 120.000 3.000
ALD C6 C1 C2 120.000 3.000
ALD H1 C1 C2 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
ALD CONST_1 O34 C15 N16 C17 0.000 0.000 0
ALD var_1 C15 N16 C17 C18 149.894 20.000 3
ALD var_2 N16 C17 C22 O33 -60.057 20.000 3
ALD var_3 C17 C22 O33 HOX 179.955 20.000 1
ALD var_4 N16 C17 C18 C19 -59.993 20.000 3
ALD var_5 C17 C18 C19 C20 179.950 20.000 3
ALD var_6 C18 C19 C21 H211 -60.012 20.000 3
ALD var_7 C18 C19 C20 H201 -179.992 20.000 3
ALD var_8 O34 C15 C14 N13 -0.066 20.000 3
ALD var_9 C15 C14 C24 C25 174.602 20.000 3
ALD var_10 C14 C24 C25 C26 173.192 20.000 3
ALD var_11 C24 C25 C27 H271 -65.177 20.000 3
ALD var_12 C24 C25 C26 H261 -179.986 20.000 3
ALD var_13 C15 C14 N13 C12 -140.432 20.000 3
ALD CONST_2 C14 N13 C12 C11 180.000 0.000 0
ALD var_14 N13 C12 C11 N10 179.962 20.000 3
ALD var_15 C12 C11 C30 C31 174.388 20.000 3
ALD var_16 C11 C30 C31 C32 175.139 20.000 3
ALD var_17 C30 C31 C33 H331 -56.712 20.000 3
ALD var_18 C30 C31 C32 H321 -179.998 20.000 3
ALD var_19 C12 C11 N10 C9 -136.637 20.000 3
ALD CONST_3 C11 N10 C9 O8 180.000 0.000 0
ALD var_20 N10 C9 O8 C7 179.943 20.000 1
ALD var_21 C9 O8 C7 C3 179.996 20.000 1
ALD var_22 O8 C7 C3 C4 -90.185 20.000 2
ALD CONST_4 C7 C3 C2 C1 180.000 0.000 0
ALD CONST_5 C7 C3 C4 C5 180.000 0.000 0
ALD CONST_6 C3 C4 C5 C6 0.000 0.000 0
ALD CONST_7 C4 C5 C6 C1 0.000 0.000 0
ALD CONST_8 C5 C6 C1 C2 0.000 0.000 0
ALD CONST_9 C6 C1 C2 C3 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
ALD chir_01 C11 N10 C12 C30 positiv
ALD chir_02 C14 N13 C15 C24 positiv
ALD chir_03 C17 N16 C18 C22 negativ
ALD chir_04 C19 C18 C20 C21 negativ
ALD chir_05 C25 C24 C26 C27 negativ
ALD chir_06 C31 C30 C32 C33 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
ALD plan-1 C1 0.020
ALD plan-1 C2 0.020
ALD plan-1 C6 0.020
ALD plan-1 H1 0.020
ALD plan-1 C3 0.020
ALD plan-1 C4 0.020
ALD plan-1 C5 0.020
ALD plan-1 H2 0.020
ALD plan-1 C7 0.020
ALD plan-1 H4 0.020
ALD plan-1 H5 0.020
ALD plan-1 H6 0.020
ALD plan-2 C9 0.020
ALD plan-2 O8 0.020
ALD plan-2 N10 0.020
ALD plan-2 O31 0.020
ALD plan-2 HNA 0.020
ALD plan-3 N10 0.020
ALD plan-3 C9 0.020
ALD plan-3 C11 0.020
ALD plan-3 HNA 0.020
ALD plan-4 C12 0.020
ALD plan-4 C11 0.020
ALD plan-4 N13 0.020
ALD plan-4 O32 0.020
ALD plan-4 HND 0.020
ALD plan-5 N13 0.020
ALD plan-5 C12 0.020
ALD plan-5 C14 0.020
ALD plan-5 HND 0.020
ALD plan-6 C15 0.020
ALD plan-6 C14 0.020
ALD plan-6 N16 0.020
ALD plan-6 O34 0.020
ALD plan-6 HNG 0.020
ALD plan-7 N16 0.020
ALD plan-7 C15 0.020
ALD plan-7 C17 0.020
ALD plan-7 HNG 0.020
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