74 lines
1.8 KiB
Plaintext
74 lines
1.8 KiB
Plaintext
data_sia-alt-id
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loop_
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_atom_site.id
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_atom_site.type_symbol
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_atom_site.label_atom_id
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_atom_site.label_comp_id
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_atom_site.Cartn_x
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_atom_site.Cartn_y
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_atom_site.Cartn_z
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1 C C1 SIA -9.792 2.643 -25.471
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2 C C2 SIA -8.461 2.401 -24.761
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3 C C3 SIA -7.200 2.488 -25.651
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4 C C4 SIA -6.995 3.928 -26.085
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5 O O4 SIA -5.761 4.004 -26.809
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6 C C5 SIA -6.891 4.846 -24.874
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7 N N5 SIA -6.770 6.210 -25.392
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8 C C6 SIA -8.191 4.667 -24.064
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9 O O6 SIA -8.297 3.294 -23.642
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10 C C7 SIA -8.309 5.553 -22.832
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11 O O7 SIA -7.121 5.555 -22.009
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12 C C8 SIA -9.437 5.080 -21.937
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13 O O8 SIA -10.621 4.808 -22.722
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14 C C9 SIA -9.711 6.183 -20.926
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15 O O9 SIA -10.787 5.756 -20.068
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16 C C10 SIA -5.843 7.103 -25.047
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17 O O10 SIA -4.971 6.834 -24.241
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18 C C11 SIA -5.961 8.457 -25.719
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# <<< old nomenclature
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19 O O1A SIA -9.933 2.165 -26.635
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20 O O1B SIA -10.697 3.279 -24.857
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# >>>
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# mapping to new nomenclature
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loop_
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_chem_comp_atom.comp_id
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_chem_comp_atom.atom_id
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_chem_comp_atom.alt_atom_id
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SIA O11 O1A
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SIA O12 O1B
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# <<< conflicting old<>new nomenclature, must be ignored
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# (note: there might be better ways to solve this - this example
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# isn't even real because it mixes old and new nomenclature)
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SIA C2 C3
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SIA C3 C2
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# >>>
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# bonds with new nomenclature
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loop_
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_chem_comp_bond.comp_id
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_chem_comp_bond.atom_id_1
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_chem_comp_bond.atom_id_2
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_chem_comp_bond.value_order
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SIA C1 C2 SING
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SIA C1 O11 DOUB
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SIA C1 O12 SING
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SIA C2 C3 SING
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SIA C2 O2 SING
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SIA C2 O6 SING
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SIA C3 C4 SING
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SIA C4 C5 SING
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SIA C4 O4 SING
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SIA C5 C6 SING
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SIA C5 N5 SING
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SIA C6 C7 SING
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SIA C6 O6 SING
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SIA C7 C8 SING
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SIA C7 O7 SING
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SIA C8 C9 SING
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SIA C8 O8 SING
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SIA C9 O9 SING
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SIA C10 C11 SING
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SIA C10 N5 SING
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SIA C10 O10 DOUB
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