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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
DBR DBR '"ADAMANTANE-1-CARBOXYLIC ACID-5-DIME' non-polymer 71 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBR
#
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
DBR O34 O OS 0.000 0.000 0.000 0.000
DBR S33 S ST 0.000 -0.693 0.293 1.206
DBR O32 O OS 0.000 -0.131 0.240 2.510
DBR C18 C CR6 0.000 -1.311 1.932 1.017
DBR C23 C CR66 0.000 -2.107 2.507 2.023
DBR C24 C CR16 0.000 -2.432 1.795 3.191
DBR H24 H H 0.000 -2.067 0.784 3.329
DBR C25 C CR16 0.000 -3.205 2.377 4.148
DBR H25 H H 0.000 -3.451 1.821 5.045
DBR C26 C CR16 0.000 -3.685 3.674 3.995
DBR H26 H H 0.000 -4.297 4.113 4.772
DBR C27 C CR6 0.000 -3.389 4.406 2.865
DBR C22 C CR66 0.000 -2.594 3.825 1.853
DBR C21 C CR16 0.000 -2.270 4.535 0.686
DBR H21 H H 0.000 -2.637 5.545 0.543
DBR C20 C CR16 0.000 -1.493 3.948 -0.266
DBR H20 H H 0.000 -1.245 4.498 -1.165
DBR C19 C CR16 0.000 -1.012 2.651 -0.099
DBR H19 H H 0.000 -0.392 2.209 -0.869
DBR N28 N NT 0.000 -3.874 5.704 2.721
DBR C29 C CH3 0.000 -3.464 6.443 3.923
DBR H293 H H 0.000 -3.901 7.407 3.910
DBR H292 H H 0.000 -3.787 5.920 4.785
DBR H291 H H 0.000 -2.409 6.534 3.939
DBR C28 C CH3 0.000 -5.339 5.614 2.760
DBR H283 H H 0.000 -5.676 4.997 1.968
DBR H282 H H 0.000 -5.643 5.198 3.685
DBR H281 H H 0.000 -5.755 6.582 2.654
DBR N31 N NH1 0.000 -1.996 -0.728 1.236
DBR H31 H H 0.000 -2.201 -1.262 2.068
DBR C16 C CH2 0.000 -2.853 -0.856 0.055
DBR H161 H H 0.000 -2.231 -0.926 -0.840
DBR H162 H H 0.000 -3.501 0.020 -0.021
DBR C15 C CH2 0.000 -3.711 -2.118 0.181
DBR H151 H H 0.000 -4.332 -2.047 1.077
DBR H152 H H 0.000 -3.062 -2.992 0.258
DBR C14 C CH2 0.000 -4.606 -2.251 -1.053
DBR H141 H H 0.000 -3.984 -2.321 -1.948
DBR H142 H H 0.000 -5.254 -1.375 -1.129
DBR C13 C CH2 0.000 -5.464 -3.512 -0.926
DBR H131 H H 0.000 -6.084 -3.441 -0.030
DBR H132 H H 0.000 -4.814 -4.387 -0.849
DBR N12 N NH1 0.000 -6.320 -3.640 -2.107
DBR H12 H H 0.000 -6.277 -2.947 -2.840
DBR C11 C C 0.000 -7.167 -4.683 -2.216
DBR O17 O O 0.000 -7.220 -5.515 -1.336
DBR C9 C CT 0.000 -8.049 -4.815 -3.431
DBR C4 C CH2 0.000 -8.906 -6.075 -3.305
DBR H41 H H 0.000 -9.527 -6.004 -2.409
DBR H42 H H 0.000 -8.257 -6.950 -3.228
DBR C2 C CH1 0.000 -9.801 -6.209 -4.538
DBR H2 H H 0.000 -10.417 -7.115 -4.447
DBR C10 C CH2 0.000 -7.178 -4.914 -4.685
DBR H101 H H 0.000 -6.529 -5.789 -4.608
DBR H102 H H 0.000 -6.565 -4.015 -4.774
DBR C8 C CH1 0.000 -8.073 -5.048 -5.918
DBR H8 H H 0.000 -7.447 -5.119 -6.819
DBR C6 C CH2 0.000 -8.982 -3.822 -6.025
DBR H62 H H 0.000 -9.620 -3.917 -6.906
DBR H61 H H 0.000 -8.369 -2.922 -6.116
DBR C3 C CH2 0.000 -8.930 -6.309 -5.792
DBR H32 H H 0.000 -8.281 -7.184 -5.717
DBR H31A H H 0.000 -9.568 -6.404 -6.673
DBR C7 C CH2 0.000 -8.957 -3.589 -3.537
DBR H71 H H 0.000 -8.344 -2.689 -3.627
DBR H72 H H 0.000 -9.578 -3.517 -2.641
DBR C5 C CH1 0.000 -9.853 -3.722 -4.771
DBR H5 H H 0.000 -10.506 -2.841 -4.847
DBR C1 C CH2 0.000 -10.710 -4.983 -4.644
DBR H12A H H 0.000 -11.350 -5.077 -5.525
DBR H11A H H 0.000 -11.333 -4.911 -3.750
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
DBR O34 n/a S33 START
DBR S33 O34 N31 .
DBR O32 S33 . .
DBR C18 S33 C23 .
DBR C23 C18 C24 .
DBR C24 C23 C25 .
DBR H24 C24 . .
DBR C25 C24 C26 .
DBR H25 C25 . .
DBR C26 C25 C27 .
DBR H26 C26 . .
DBR C27 C26 N28 .
DBR C22 C27 C21 .
DBR C21 C22 C20 .
DBR H21 C21 . .
DBR C20 C21 C19 .
DBR H20 C20 . .
DBR C19 C20 H19 .
DBR H19 C19 . .
DBR N28 C27 C28 .
DBR C29 N28 H291 .
DBR H293 C29 . .
DBR H292 C29 . .
DBR H291 C29 . .
DBR C28 N28 H281 .
DBR H283 C28 . .
DBR H282 C28 . .
DBR H281 C28 . .
DBR N31 S33 C16 .
DBR H31 N31 . .
DBR C16 N31 C15 .
DBR H161 C16 . .
DBR H162 C16 . .
DBR C15 C16 C14 .
DBR H151 C15 . .
DBR H152 C15 . .
DBR C14 C15 C13 .
DBR H141 C14 . .
DBR H142 C14 . .
DBR C13 C14 N12 .
DBR H131 C13 . .
DBR H132 C13 . .
DBR N12 C13 C11 .
DBR H12 N12 . .
DBR C11 N12 C9 .
DBR O17 C11 . .
DBR C9 C11 C7 .
DBR C4 C9 C2 .
DBR H41 C4 . .
DBR H42 C4 . .
DBR C2 C4 H2 .
DBR H2 C2 . .
DBR C10 C9 C8 .
DBR H101 C10 . .
DBR H102 C10 . .
DBR C8 C10 C3 .
DBR H8 C8 . .
DBR C6 C8 H61 .
DBR H62 C6 . .
DBR H61 C6 . .
DBR C3 C8 H31A .
DBR H32 C3 . .
DBR H31A C3 . .
DBR C7 C9 C5 .
DBR H71 C7 . .
DBR H72 C7 . .
DBR C5 C7 C1 .
DBR H5 C5 . .
DBR C1 C5 H11A .
DBR H12A C1 . .
DBR H11A C1 . END
DBR C1 C2 . ADD
DBR C2 C3 . ADD
DBR C5 C6 . ADD
DBR C18 C19 . ADD
DBR C22 C23 . 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
DBR C1 C2 single 1.524 0.020
DBR C1 C5 single 1.524 0.020
DBR H11A C1 single 1.092 0.020
DBR H12A C1 single 1.092 0.020
DBR C2 C3 single 1.524 0.020
DBR C2 C4 single 1.524 0.020
DBR H2 C2 single 1.099 0.020
DBR C3 C8 single 1.524 0.020
DBR H31A C3 single 1.092 0.020
DBR H32 C3 single 1.092 0.020
DBR C4 C9 single 1.524 0.020
DBR H41 C4 single 1.092 0.020
DBR H42 C4 single 1.092 0.020
DBR C5 C6 single 1.524 0.020
DBR C5 C7 single 1.524 0.020
DBR H5 C5 single 1.099 0.020
DBR C6 C8 single 1.524 0.020
DBR H61 C6 single 1.092 0.020
DBR H62 C6 single 1.092 0.020
DBR C7 C9 single 1.524 0.020
DBR H71 C7 single 1.092 0.020
DBR H72 C7 single 1.092 0.020
DBR C8 C10 single 1.524 0.020
DBR H8 C8 single 1.099 0.020
DBR C10 C9 single 1.524 0.020
DBR C9 C11 single 1.507 0.020
DBR H101 C10 single 1.092 0.020
DBR H102 C10 single 1.092 0.020
DBR C11 N12 single 1.330 0.020
DBR O17 C11 double 1.220 0.020
DBR N12 C13 single 1.450 0.020
DBR H12 N12 single 1.010 0.020
DBR C13 C14 single 1.524 0.020
DBR H131 C13 single 1.092 0.020
DBR H132 C13 single 1.092 0.020
DBR C14 C15 single 1.524 0.020
DBR H141 C14 single 1.092 0.020
DBR H142 C14 single 1.092 0.020
DBR C15 C16 single 1.524 0.020
DBR H151 C15 single 1.092 0.020
DBR H152 C15 single 1.092 0.020
DBR C16 N31 single 1.450 0.020
DBR H161 C16 single 1.092 0.020
DBR H162 C16 single 1.092 0.020
DBR N31 S33 single 1.600 0.020
DBR H31 N31 single 1.010 0.020
DBR O32 S33 double 1.436 0.020
DBR S33 O34 double 1.436 0.020
DBR C18 S33 single 1.595 0.020
DBR N28 C27 single 1.405 0.020
DBR C28 N28 single 1.469 0.020
DBR C29 N28 single 1.469 0.020
DBR C18 C19 double 1.390 0.020
DBR C23 C18 single 1.490 0.020
DBR C19 C20 single 1.390 0.020
DBR H19 C19 single 1.083 0.020
DBR C20 C21 double 1.390 0.020
DBR H20 C20 single 1.083 0.020
DBR C21 C22 single 1.390 0.020
DBR H21 C21 single 1.083 0.020
DBR C22 C23 double 1.490 0.020
DBR C22 C27 single 1.490 0.020
DBR C24 C23 single 1.390 0.020
DBR C25 C24 double 1.390 0.020
DBR H24 C24 single 1.083 0.020
DBR C26 C25 single 1.390 0.020
DBR H25 C25 single 1.083 0.020
DBR C27 C26 double 1.390 0.020
DBR H26 C26 single 1.083 0.020
DBR H281 C28 single 1.059 0.020
DBR H282 C28 single 1.059 0.020
DBR H283 C28 single 1.059 0.020
DBR H291 C29 single 1.059 0.020
DBR H292 C29 single 1.059 0.020
DBR H293 C29 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
DBR O34 S33 O32 109.500 3.000
DBR O34 S33 C18 109.500 3.000
DBR O34 S33 N31 109.500 3.000
DBR O32 S33 C18 109.500 3.000
DBR O32 S33 N31 109.500 3.000
DBR C18 S33 N31 109.500 3.000
DBR S33 C18 C23 120.000 3.000
DBR S33 C18 C19 120.000 3.000
DBR C23 C18 C19 120.000 3.000
DBR C18 C23 C24 120.000 3.000
DBR C18 C23 C22 120.000 3.000
DBR C24 C23 C22 120.000 3.000
DBR C23 C24 H24 120.000 3.000
DBR C23 C24 C25 120.000 3.000
DBR H24 C24 C25 120.000 3.000
DBR C24 C25 H25 120.000 3.000
DBR C24 C25 C26 120.000 3.000
DBR H25 C25 C26 120.000 3.000
DBR C25 C26 H26 120.000 3.000
DBR C25 C26 C27 120.000 3.000
DBR H26 C26 C27 120.000 3.000
DBR C26 C27 C22 120.000 3.000
DBR C26 C27 N28 120.000 3.000
DBR C22 C27 N28 120.000 3.000
DBR C27 C22 C21 120.000 3.000
DBR C27 C22 C23 120.000 3.000
DBR C21 C22 C23 120.000 3.000
DBR C22 C21 H21 120.000 3.000
DBR C22 C21 C20 120.000 3.000
DBR H21 C21 C20 120.000 3.000
DBR C21 C20 H20 120.000 3.000
DBR C21 C20 C19 120.000 3.000
DBR H20 C20 C19 120.000 3.000
DBR C20 C19 H19 120.000 3.000
DBR C20 C19 C18 120.000 3.000
DBR H19 C19 C18 120.000 3.000
DBR C27 N28 C29 109.500 3.000
DBR C27 N28 C28 109.500 3.000
DBR C29 N28 C28 109.470 3.000
DBR N28 C29 H293 109.470 3.000
DBR N28 C29 H292 109.470 3.000
DBR N28 C29 H291 109.470 3.000
DBR H293 C29 H292 109.470 3.000
DBR H293 C29 H291 109.470 3.000
DBR H292 C29 H291 109.470 3.000
DBR N28 C28 H283 109.470 3.000
DBR N28 C28 H282 109.470 3.000
DBR N28 C28 H281 109.470 3.000
DBR H283 C28 H282 109.470 3.000
DBR H283 C28 H281 109.470 3.000
DBR H282 C28 H281 109.470 3.000
DBR S33 N31 H31 120.000 3.000
DBR S33 N31 C16 120.000 3.000
DBR H31 N31 C16 118.500 3.000
DBR N31 C16 H161 109.470 3.000
DBR N31 C16 H162 109.470 3.000
DBR N31 C16 C15 112.000 3.000
DBR H161 C16 H162 107.900 3.000
DBR H161 C16 C15 109.470 3.000
DBR H162 C16 C15 109.470 3.000
DBR C16 C15 H151 109.470 3.000
DBR C16 C15 H152 109.470 3.000
DBR C16 C15 C14 111.000 3.000
DBR H151 C15 H152 107.900 3.000
DBR H151 C15 C14 109.470 3.000
DBR H152 C15 C14 109.470 3.000
DBR C15 C14 H141 109.470 3.000
DBR C15 C14 H142 109.470 3.000
DBR C15 C14 C13 111.000 3.000
DBR H141 C14 H142 107.900 3.000
DBR H141 C14 C13 109.470 3.000
DBR H142 C14 C13 109.470 3.000
DBR C14 C13 H131 109.470 3.000
DBR C14 C13 H132 109.470 3.000
DBR C14 C13 N12 112.000 3.000
DBR H131 C13 H132 107.900 3.000
DBR H131 C13 N12 109.470 3.000
DBR H132 C13 N12 109.470 3.000
DBR C13 N12 H12 118.500 3.000
DBR C13 N12 C11 121.500 3.000
DBR H12 N12 C11 120.000 3.000
DBR N12 C11 O17 123.000 3.000
DBR N12 C11 C9 116.500 3.000
DBR O17 C11 C9 120.500 3.000
DBR C11 C9 C4 109.470 3.000
DBR C11 C9 C10 109.470 3.000
DBR C11 C9 C7 109.470 3.000
DBR C4 C9 C10 111.000 3.000
DBR C4 C9 C7 111.000 3.000
DBR C10 C9 C7 111.000 3.000
DBR C9 C4 H41 109.470 3.000
DBR C9 C4 H42 109.470 3.000
DBR C9 C4 C2 111.000 3.000
DBR H41 C4 H42 107.900 3.000
DBR H41 C4 C2 109.470 3.000
DBR H42 C4 C2 109.470 3.000
DBR C4 C2 H2 108.340 3.000
DBR C4 C2 C1 109.470 3.000
DBR C4 C2 C3 109.470 3.000
DBR C1 C2 C3 109.470 3.000
DBR H2 C2 C1 108.340 3.000
DBR H2 C2 C3 108.340 3.000
DBR C9 C10 H101 109.470 3.000
DBR C9 C10 H102 109.470 3.000
DBR C9 C10 C8 111.000 3.000
DBR H101 C10 H102 107.900 3.000
DBR H101 C10 C8 109.470 3.000
DBR H102 C10 C8 109.470 3.000
DBR C10 C8 H8 108.340 3.000
DBR C10 C8 C6 109.470 3.000
DBR C10 C8 C3 109.470 3.000
DBR H8 C8 C6 108.340 3.000
DBR H8 C8 C3 108.340 3.000
DBR C6 C8 C3 109.470 3.000
DBR C8 C6 H62 109.470 3.000
DBR C8 C6 H61 109.470 3.000
DBR C8 C6 C5 111.000 3.000
DBR H62 C6 H61 107.900 3.000
DBR H62 C6 C5 109.470 3.000
DBR H61 C6 C5 109.470 3.000
DBR C8 C3 H32 109.470 3.000
DBR C8 C3 H31A 109.470 3.000
DBR C8 C3 C2 111.000 3.000
DBR H32 C3 H31A 107.900 3.000
DBR H32 C3 C2 109.470 3.000
DBR H31A C3 C2 109.470 3.000
DBR C9 C7 H71 109.470 3.000
DBR C9 C7 H72 109.470 3.000
DBR C9 C7 C5 111.000 3.000
DBR H71 C7 H72 107.900 3.000
DBR H71 C7 C5 109.470 3.000
DBR H72 C7 C5 109.470 3.000
DBR C7 C5 H5 108.340 3.000
DBR C7 C5 C1 109.470 3.000
DBR C7 C5 C6 109.470 3.000
DBR H5 C5 C1 108.340 3.000
DBR H5 C5 C6 108.340 3.000
DBR C1 C5 C6 109.470 3.000
DBR C5 C1 H12A 109.470 3.000
DBR C5 C1 H11A 109.470 3.000
DBR C5 C1 C2 111.000 3.000
DBR H12A C1 H11A 107.900 3.000
DBR H12A C1 C2 109.470 3.000
DBR H11A C1 C2 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
DBR var_1 O34 S33 C18 C23 176.999 20.000 1
DBR CONST_1 S33 C18 C19 C20 180.000 0.000 0
DBR CONST_2 S33 C18 C23 C24 0.000 0.000 0
DBR CONST_3 C18 C23 C24 C25 180.000 0.000 0
DBR CONST_4 C23 C24 C25 C26 0.000 0.000 0
DBR CONST_5 C24 C25 C26 C27 0.000 0.000 0
DBR CONST_6 C25 C26 C27 N28 180.000 0.000 0
DBR CONST_7 C26 C27 C22 C21 180.000 0.000 0
DBR CONST_8 C27 C22 C23 C18 180.000 0.000 0
DBR CONST_9 C27 C22 C21 C20 180.000 0.000 0
DBR CONST_10 C22 C21 C20 C19 0.000 0.000 0
DBR CONST_11 C21 C20 C19 C18 0.000 0.000 0
DBR var_2 C26 C27 N28 C28 -59.999 20.000 1
DBR var_3 C27 N28 C29 H291 66.217 20.000 1
DBR var_4 C27 N28 C28 H281 179.959 20.000 1
DBR var_5 O34 S33 N31 C16 -48.410 20.000 1
DBR var_6 S33 N31 C16 C15 163.757 20.000 3
DBR var_7 N31 C16 C15 C14 -179.989 20.000 3
DBR var_8 C16 C15 C14 C13 -179.991 20.000 3
DBR var_9 C15 C14 C13 N12 179.989 20.000 3
DBR var_10 C14 C13 N12 C11 179.980 20.000 3
DBR CONST_12 C13 N12 C11 C9 180.000 0.000 0
DBR var_11 N12 C11 C9 C7 -59.953 20.000 1
DBR var_12 C11 C9 C4 C2 -179.976 20.000 1
DBR var_13 C9 C4 C2 C1 -59.988 20.000 3
DBR var_14 C4 C2 C3 C8 -60.000 20.000 3
DBR var_15 C11 C9 C10 C8 179.996 20.000 1
DBR var_16 C9 C10 C8 C3 -60.015 20.000 3
DBR var_17 C10 C8 C6 C5 -60.000 20.000 3
DBR var_18 C10 C8 C3 C2 60.000 20.000 3
DBR var_19 C11 C9 C7 C5 179.991 20.000 1
DBR var_20 C9 C7 C5 C1 59.962 20.000 3
DBR var_21 C7 C5 C6 C8 60.000 20.000 3
DBR var_22 C7 C5 C1 C2 -60.000 20.000 3
DBR var_23 C5 C1 C2 C4 60.000 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
DBR chir_01 C2 C1 C3 C4 negativ
DBR chir_02 C5 C1 C6 C7 positiv
DBR chir_03 C8 C3 C6 C10 negativ
DBR chir_04 C9 C4 C7 C10 positiv
DBR chir_05 S33 N31 O32 O34 negativ
DBR chir_06 N28 C27 C28 C29 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
DBR plan-1 C11 0.020
DBR plan-1 C9 0.020
DBR plan-1 N12 0.020
DBR plan-1 O17 0.020
DBR plan-1 H12 0.020
DBR plan-2 N12 0.020
DBR plan-2 C11 0.020
DBR plan-2 C13 0.020
DBR plan-2 H12 0.020
DBR plan-3 N31 0.020
DBR plan-3 C16 0.020
DBR plan-3 S33 0.020
DBR plan-3 H31 0.020
DBR plan-4 C18 0.020
DBR plan-4 S33 0.020
DBR plan-4 C19 0.020
DBR plan-4 C23 0.020
DBR plan-4 C20 0.020
DBR plan-4 C21 0.020
DBR plan-4 H19 0.020
DBR plan-4 H20 0.020
DBR plan-4 C22 0.020
DBR plan-4 H21 0.020
DBR plan-4 C27 0.020
DBR plan-4 C24 0.020
DBR plan-4 C25 0.020
DBR plan-4 C26 0.020
DBR plan-4 H24 0.020
DBR plan-4 H25 0.020
DBR plan-4 H26 0.020
DBR plan-4 N28 0.020
# ------------------------------------------------------
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