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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
C40 C40 'N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMI' non-polymer 76 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C40
#
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
C40 O28 O O 0.000 0.000 0.000 0.000
C40 C27 C C 0.000 0.936 0.600 0.484
C40 N29 N NH1 0.000 2.198 0.230 0.192
C40 H29 H H 0.000 2.977 0.731 0.594
C40 C30 C CH2 0.000 2.440 -0.900 -0.709
C40 H301 H H 0.000 1.995 -0.691 -1.684
C40 H302 H H 0.000 1.989 -1.802 -0.290
C40 C31 C CH2 0.000 3.947 -1.110 -0.870
C40 H311 H H 0.000 4.391 -1.319 0.106
C40 H312 H H 0.000 4.397 -0.207 -1.287
C40 C32 C CH2 0.000 4.200 -2.290 -1.811
C40 H321 H H 0.000 3.753 -2.080 -2.785
C40 H322 H H 0.000 3.749 -3.192 -1.392
C40 C33 C CH3 0.000 5.706 -2.499 -1.973
C40 H333 H H 0.000 6.141 -2.704 -1.028
C40 H332 H H 0.000 5.885 -3.316 -2.625
C40 H331 H H 0.000 6.146 -1.624 -2.378
C40 C25 C CH1 0.000 0.687 1.763 1.411
C40 H25 H H 0.000 1.140 2.671 0.990
C40 C26 C CH3 0.000 1.310 1.468 2.777
C40 H263 H H 0.000 1.063 2.244 3.454
C40 H262 H H 0.000 0.937 0.548 3.145
C40 H261 H H 0.000 2.363 1.407 2.680
C40 C24 C CH2 0.000 -0.820 1.972 1.572
C40 H241 H H 0.000 -1.002 2.739 2.327
C40 H242 H H 0.000 -1.285 1.036 1.886
C40 C22 C CH1 0.000 -1.419 2.418 0.236
C40 H22 H H 0.000 -1.161 1.687 -0.543
C40 O23 O OH1 0.000 -0.893 3.698 -0.118
C40 H23 H H 0.000 -1.121 4.340 0.567
C40 C20 C CH1 0.000 -2.941 2.509 0.365
C40 H20 H H 0.000 -3.345 1.525 0.638
C40 N21 N NH2 0.000 -3.287 3.486 1.406
C40 H212 H H 0.000 -3.849 3.208 2.201
C40 H211 H H 0.000 -2.966 4.444 1.335
C40 C19 C CH2 0.000 -3.540 2.955 -0.971
C40 H191 H H 0.000 -3.204 2.281 -1.762
C40 H192 H H 0.000 -3.210 3.971 -1.196
C40 C17 C CH1 0.000 -5.067 2.919 -0.883
C40 H17 H H 0.000 -5.399 3.536 -0.035
C40 C18 C CH3 0.000 -5.665 3.469 -2.178
C40 H183 H H 0.000 -6.720 3.372 -2.151
C40 H182 H H 0.000 -5.409 4.492 -2.280
C40 H181 H H 0.000 -5.283 2.926 -3.003
C40 C16 C CH2 0.000 -5.533 1.477 -0.677
C40 H161 H H 0.000 -5.035 1.055 0.198
C40 H162 H H 0.000 -5.280 0.884 -1.559
C40 N15 N NH1 0.000 -6.984 1.457 -0.472
C40 H15 H H 0.000 -7.508 2.320 -0.483
C40 C13 C C 0.000 -7.619 0.286 -0.269
C40 O14 O O 0.000 -6.989 -0.753 -0.256
C40 C12 C CR6 0.000 -9.080 0.267 -0.063
C40 C11 C CR16 0.000 -9.809 1.458 -0.084
C40 H11 H H 0.000 -9.303 2.400 -0.256
C40 C10 C CR16 0.000 -11.173 1.433 0.115
C40 H10 H H 0.000 -11.736 2.358 0.104
C40 C9 C CR16 0.000 -11.826 0.230 0.329
C40 H9 H H 0.000 -12.897 0.220 0.484
C40 C8 C CR16 0.000 -11.118 -0.956 0.346
C40 H8 H H 0.000 -11.636 -1.892 0.514
C40 C7 C CR6 0.000 -9.745 -0.949 0.148
C40 O6 O O2 0.000 -9.049 -2.113 0.164
C40 C5 C CH2 0.000 -9.794 -3.311 0.392
C40 H5C1 H H 0.000 -10.545 -3.427 -0.393
C40 H5C2 H H 0.000 -10.291 -3.251 1.362
C40 C4 C CH2 0.000 -8.846 -4.512 0.375
C40 H4C1 H H 0.000 -8.096 -4.394 1.160
C40 H4C2 H H 0.000 -8.349 -4.570 -0.595
C40 C3 C CH2 0.000 -9.644 -5.795 0.618
C40 H3C1 H H 0.000 -10.393 -5.912 -0.168
C40 H3C2 H H 0.000 -10.142 -5.736 1.588
C40 O2 O O2 0.000 -8.757 -6.916 0.604
C40 C1 C CH3 0.000 -9.405 -8.171 0.822
C40 H1C3 H H 0.000 -8.687 -8.950 0.796
C40 H1C2 H H 0.000 -9.882 -8.164 1.768
C40 H1C1 H H 0.000 -10.128 -8.333 0.064
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
C40 O28 n/a C27 START
C40 C27 O28 C25 .
C40 N29 C27 C30 .
C40 H29 N29 . .
C40 C30 N29 C31 .
C40 H301 C30 . .
C40 H302 C30 . .
C40 C31 C30 C32 .
C40 H311 C31 . .
C40 H312 C31 . .
C40 C32 C31 C33 .
C40 H321 C32 . .
C40 H322 C32 . .
C40 C33 C32 H331 .
C40 H333 C33 . .
C40 H332 C33 . .
C40 H331 C33 . .
C40 C25 C27 C24 .
C40 H25 C25 . .
C40 C26 C25 H261 .
C40 H263 C26 . .
C40 H262 C26 . .
C40 H261 C26 . .
C40 C24 C25 C22 .
C40 H241 C24 . .
C40 H242 C24 . .
C40 C22 C24 C20 .
C40 H22 C22 . .
C40 O23 C22 H23 .
C40 H23 O23 . .
C40 C20 C22 C19 .
C40 H20 C20 . .
C40 N21 C20 H211 .
C40 H212 N21 . .
C40 H211 N21 . .
C40 C19 C20 C17 .
C40 H191 C19 . .
C40 H192 C19 . .
C40 C17 C19 C16 .
C40 H17 C17 . .
C40 C18 C17 H181 .
C40 H183 C18 . .
C40 H182 C18 . .
C40 H181 C18 . .
C40 C16 C17 N15 .
C40 H161 C16 . .
C40 H162 C16 . .
C40 N15 C16 C13 .
C40 H15 N15 . .
C40 C13 N15 C12 .
C40 O14 C13 . .
C40 C12 C13 C7 .
C40 C11 C12 C10 .
C40 H11 C11 . .
C40 C10 C11 C9 .
C40 H10 C10 . .
C40 C9 C10 C8 .
C40 H9 C9 . .
C40 C8 C9 H8 .
C40 H8 C8 . .
C40 C7 C12 O6 .
C40 O6 C7 C5 .
C40 C5 O6 C4 .
C40 H5C1 C5 . .
C40 H5C2 C5 . .
C40 C4 C5 C3 .
C40 H4C1 C4 . .
C40 H4C2 C4 . .
C40 C3 C4 O2 .
C40 H3C1 C3 . .
C40 H3C2 C3 . .
C40 O2 C3 C1 .
C40 C1 O2 H1C1 .
C40 H1C3 C1 . .
C40 H1C2 C1 . .
C40 H1C1 C1 . END
C40 C7 C8 . 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
C40 C1 O2 single 1.426 0.020
C40 O2 C3 single 1.426 0.020
C40 C3 C4 single 1.524 0.020
C40 C4 C5 single 1.524 0.020
C40 C5 O6 single 1.426 0.020
C40 O6 C7 single 1.370 0.020
C40 C7 C8 single 1.390 0.020
C40 C8 C9 double 1.390 0.020
C40 C9 C10 single 1.390 0.020
C40 C10 C11 double 1.390 0.020
C40 C7 C12 double 1.487 0.020
C40 C11 C12 single 1.390 0.020
C40 C12 C13 single 1.500 0.020
C40 O14 C13 double 1.220 0.020
C40 C13 N15 single 1.330 0.020
C40 N15 C16 single 1.450 0.020
C40 C16 C17 single 1.524 0.020
C40 C18 C17 single 1.524 0.020
C40 C17 C19 single 1.524 0.020
C40 C19 C20 single 1.524 0.020
C40 N21 C20 single 1.450 0.020
C40 C20 C22 single 1.524 0.020
C40 O23 C22 single 1.432 0.020
C40 C22 C24 single 1.524 0.020
C40 C24 C25 single 1.524 0.020
C40 C26 C25 single 1.524 0.020
C40 C25 C27 single 1.500 0.020
C40 C27 O28 double 1.220 0.020
C40 N29 C27 single 1.330 0.020
C40 C30 N29 single 1.450 0.020
C40 C31 C30 single 1.524 0.020
C40 C32 C31 single 1.524 0.020
C40 C33 C32 single 1.513 0.020
C40 H1C1 C1 single 1.059 0.020
C40 H1C2 C1 single 1.059 0.020
C40 H1C3 C1 single 1.059 0.020
C40 H3C1 C3 single 1.092 0.020
C40 H3C2 C3 single 1.092 0.020
C40 H4C1 C4 single 1.092 0.020
C40 H4C2 C4 single 1.092 0.020
C40 H5C1 C5 single 1.092 0.020
C40 H5C2 C5 single 1.092 0.020
C40 H8 C8 single 1.083 0.020
C40 H9 C9 single 1.083 0.020
C40 H10 C10 single 1.083 0.020
C40 H11 C11 single 1.083 0.020
C40 H15 N15 single 1.010 0.020
C40 H161 C16 single 1.092 0.020
C40 H162 C16 single 1.092 0.020
C40 H17 C17 single 1.099 0.020
C40 H181 C18 single 1.059 0.020
C40 H182 C18 single 1.059 0.020
C40 H183 C18 single 1.059 0.020
C40 H191 C19 single 1.092 0.020
C40 H192 C19 single 1.092 0.020
C40 H20 C20 single 1.099 0.020
C40 H211 N21 single 1.010 0.020
C40 H212 N21 single 1.010 0.020
C40 H22 C22 single 1.099 0.020
C40 H23 O23 single 0.967 0.020
C40 H241 C24 single 1.092 0.020
C40 H242 C24 single 1.092 0.020
C40 H25 C25 single 1.099 0.020
C40 H261 C26 single 1.059 0.020
C40 H262 C26 single 1.059 0.020
C40 H263 C26 single 1.059 0.020
C40 H29 N29 single 1.010 0.020
C40 H301 C30 single 1.092 0.020
C40 H302 C30 single 1.092 0.020
C40 H311 C31 single 1.092 0.020
C40 H312 C31 single 1.092 0.020
C40 H321 C32 single 1.092 0.020
C40 H322 C32 single 1.092 0.020
C40 H331 C33 single 1.059 0.020
C40 H332 C33 single 1.059 0.020
C40 H333 C33 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
C40 O28 C27 N29 123.000 3.000
C40 O28 C27 C25 120.500 3.000
C40 N29 C27 C25 116.500 3.000
C40 C27 N29 H29 120.000 3.000
C40 C27 N29 C30 121.500 3.000
C40 H29 N29 C30 118.500 3.000
C40 N29 C30 H301 109.470 3.000
C40 N29 C30 H302 109.470 3.000
C40 N29 C30 C31 112.000 3.000
C40 H301 C30 H302 107.900 3.000
C40 H301 C30 C31 109.470 3.000
C40 H302 C30 C31 109.470 3.000
C40 C30 C31 H311 109.470 3.000
C40 C30 C31 H312 109.470 3.000
C40 C30 C31 C32 111.000 3.000
C40 H311 C31 H312 107.900 3.000
C40 H311 C31 C32 109.470 3.000
C40 H312 C31 C32 109.470 3.000
C40 C31 C32 H321 109.470 3.000
C40 C31 C32 H322 109.470 3.000
C40 C31 C32 C33 111.000 3.000
C40 H321 C32 H322 107.900 3.000
C40 H321 C32 C33 109.470 3.000
C40 H322 C32 C33 109.470 3.000
C40 C32 C33 H333 109.470 3.000
C40 C32 C33 H332 109.470 3.000
C40 C32 C33 H331 109.470 3.000
C40 H333 C33 H332 109.470 3.000
C40 H333 C33 H331 109.470 3.000
C40 H332 C33 H331 109.470 3.000
C40 C27 C25 H25 108.810 3.000
C40 C27 C25 C26 109.470 3.000
C40 C27 C25 C24 109.470 3.000
C40 H25 C25 C26 108.340 3.000
C40 H25 C25 C24 108.340 3.000
C40 C26 C25 C24 111.000 3.000
C40 C25 C26 H263 109.470 3.000
C40 C25 C26 H262 109.470 3.000
C40 C25 C26 H261 109.470 3.000
C40 H263 C26 H262 109.470 3.000
C40 H263 C26 H261 109.470 3.000
C40 H262 C26 H261 109.470 3.000
C40 C25 C24 H241 109.470 3.000
C40 C25 C24 H242 109.470 3.000
C40 C25 C24 C22 111.000 3.000
C40 H241 C24 H242 107.900 3.000
C40 H241 C24 C22 109.470 3.000
C40 H242 C24 C22 109.470 3.000
C40 C24 C22 H22 108.340 3.000
C40 C24 C22 O23 109.470 3.000
C40 C24 C22 C20 111.000 3.000
C40 H22 C22 O23 109.470 3.000
C40 H22 C22 C20 108.340 3.000
C40 O23 C22 C20 109.470 3.000
C40 C22 O23 H23 109.470 3.000
C40 C22 C20 H20 108.340 3.000
C40 C22 C20 N21 109.470 3.000
C40 C22 C20 C19 111.000 3.000
C40 H20 C20 N21 109.470 3.000
C40 H20 C20 C19 108.340 3.000
C40 N21 C20 C19 109.470 3.000
C40 C20 N21 H212 120.000 3.000
C40 C20 N21 H211 120.000 3.000
C40 H212 N21 H211 120.000 3.000
C40 C20 C19 H191 109.470 3.000
C40 C20 C19 H192 109.470 3.000
C40 C20 C19 C17 111.000 3.000
C40 H191 C19 H192 107.900 3.000
C40 H191 C19 C17 109.470 3.000
C40 H192 C19 C17 109.470 3.000
C40 C19 C17 H17 108.340 3.000
C40 C19 C17 C18 111.000 3.000
C40 C19 C17 C16 109.470 3.000
C40 H17 C17 C18 108.340 3.000
C40 H17 C17 C16 108.340 3.000
C40 C18 C17 C16 111.000 3.000
C40 C17 C18 H183 109.470 3.000
C40 C17 C18 H182 109.470 3.000
C40 C17 C18 H181 109.470 3.000
C40 H183 C18 H182 109.470 3.000
C40 H183 C18 H181 109.470 3.000
C40 H182 C18 H181 109.470 3.000
C40 C17 C16 H161 109.470 3.000
C40 C17 C16 H162 109.470 3.000
C40 C17 C16 N15 110.000 3.000
C40 H161 C16 H162 107.900 3.000
C40 H161 C16 N15 109.470 3.000
C40 H162 C16 N15 109.470 3.000
C40 C16 N15 H15 118.500 3.000
C40 C16 N15 C13 121.500 3.000
C40 H15 N15 C13 120.000 3.000
C40 N15 C13 O14 123.000 3.000
C40 N15 C13 C12 120.000 3.000
C40 O14 C13 C12 120.500 3.000
C40 C13 C12 C11 120.000 3.000
C40 C13 C12 C7 120.000 3.000
C40 C11 C12 C7 120.000 3.000
C40 C12 C11 H11 120.000 3.000
C40 C12 C11 C10 120.000 3.000
C40 H11 C11 C10 120.000 3.000
C40 C11 C10 H10 120.000 3.000
C40 C11 C10 C9 120.000 3.000
C40 H10 C10 C9 120.000 3.000
C40 C10 C9 H9 120.000 3.000
C40 C10 C9 C8 120.000 3.000
C40 H9 C9 C8 120.000 3.000
C40 C9 C8 H8 120.000 3.000
C40 C9 C8 C7 120.000 3.000
C40 H8 C8 C7 120.000 3.000
C40 C12 C7 O6 120.000 3.000
C40 C12 C7 C8 120.000 3.000
C40 O6 C7 C8 120.000 3.000
C40 C7 O6 C5 120.000 3.000
C40 O6 C5 H5C1 109.470 3.000
C40 O6 C5 H5C2 109.470 3.000
C40 O6 C5 C4 109.470 3.000
C40 H5C1 C5 H5C2 107.900 3.000
C40 H5C1 C5 C4 109.470 3.000
C40 H5C2 C5 C4 109.470 3.000
C40 C5 C4 H4C1 109.470 3.000
C40 C5 C4 H4C2 109.470 3.000
C40 C5 C4 C3 111.000 3.000
C40 H4C1 C4 H4C2 107.900 3.000
C40 H4C1 C4 C3 109.470 3.000
C40 H4C2 C4 C3 109.470 3.000
C40 C4 C3 H3C1 109.470 3.000
C40 C4 C3 H3C2 109.470 3.000
C40 C4 C3 O2 109.470 3.000
C40 H3C1 C3 H3C2 107.900 3.000
C40 H3C1 C3 O2 109.470 3.000
C40 H3C2 C3 O2 109.470 3.000
C40 C3 O2 C1 111.800 3.000
C40 O2 C1 H1C3 109.470 3.000
C40 O2 C1 H1C2 109.470 3.000
C40 O2 C1 H1C1 109.470 3.000
C40 H1C3 C1 H1C2 109.470 3.000
C40 H1C3 C1 H1C1 109.470 3.000
C40 H1C2 C1 H1C1 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
C40 CONST_1 O28 C27 N29 C30 0.000 0.000 0
C40 var_1 C27 N29 C30 C31 -179.939 20.000 3
C40 var_2 N29 C30 C31 C32 -179.990 20.000 3
C40 var_3 C30 C31 C32 C33 179.969 20.000 3
C40 var_4 C31 C32 C33 H331 -59.951 20.000 3
C40 var_5 O28 C27 C25 C24 0.047 20.000 3
C40 var_6 C27 C25 C26 H261 64.982 20.000 3
C40 var_7 C27 C25 C24 C22 -66.216 20.000 3
C40 var_8 C25 C24 C22 C20 175.146 20.000 3
C40 var_9 C24 C22 O23 H23 -60.016 20.000 1
C40 var_10 C24 C22 C20 C19 180.000 20.000 3
C40 var_11 C22 C20 N21 H211 57.846 20.000 1
C40 var_12 C22 C20 C19 C17 174.682 20.000 3
C40 var_13 C20 C19 C17 C16 -64.415 20.000 3
C40 var_14 C19 C17 C18 H181 55.382 20.000 3
C40 var_15 C19 C17 C16 N15 174.954 20.000 3
C40 var_16 C17 C16 N15 C13 -179.987 20.000 3
C40 CONST_2 C16 N15 C13 C12 180.000 0.000 0
C40 var_17 N15 C13 C12 C7 179.984 20.000 1
C40 CONST_3 C13 C12 C11 C10 180.000 0.000 0
C40 CONST_4 C12 C11 C10 C9 0.000 0.000 0
C40 CONST_5 C11 C10 C9 C8 0.000 0.000 0
C40 CONST_6 C10 C9 C8 C7 0.000 0.000 0
C40 CONST_7 C13 C12 C7 O6 0.000 0.000 0
C40 CONST_8 C12 C7 C8 C9 0.000 0.000 0
C40 var_18 C12 C7 O6 C5 179.686 20.000 1
C40 var_19 C7 O6 C5 C4 179.994 20.000 1
C40 var_20 O6 C5 C4 C3 -179.967 20.000 3
C40 var_21 C5 C4 C3 O2 -179.936 20.000 3
C40 var_22 C4 C3 O2 C1 -179.963 20.000 1
C40 var_23 C3 O2 C1 H1C1 59.905 20.000 1
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
C40 chir_01 C17 C16 C18 C19 positiv
C40 chir_02 C20 C19 N21 C22 positiv
C40 chir_03 C22 C20 O23 C24 negativ
C40 chir_04 C25 C24 C26 C27 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
C40 plan-1 C7 0.020
C40 plan-1 O6 0.020
C40 plan-1 C8 0.020
C40 plan-1 C12 0.020
C40 plan-1 C9 0.020
C40 plan-1 C10 0.020
C40 plan-1 C11 0.020
C40 plan-1 H8 0.020
C40 plan-1 H9 0.020
C40 plan-1 H10 0.020
C40 plan-1 H11 0.020
C40 plan-1 C13 0.020
C40 plan-2 C13 0.020
C40 plan-2 C12 0.020
C40 plan-2 O14 0.020
C40 plan-2 N15 0.020
C40 plan-2 H15 0.020
C40 plan-3 N15 0.020
C40 plan-3 C13 0.020
C40 plan-3 C16 0.020
C40 plan-3 H15 0.020
C40 plan-4 N21 0.020
C40 plan-4 C20 0.020
C40 plan-4 H211 0.020
C40 plan-4 H212 0.020
C40 plan-5 C27 0.020
C40 plan-5 C25 0.020
C40 plan-5 O28 0.020
C40 plan-5 N29 0.020
C40 plan-5 H29 0.020
C40 plan-6 N29 0.020
C40 plan-6 C27 0.020
C40 plan-6 C30 0.020
C40 plan-6 H29 0.020
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