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changecom(`//')
%// M4 preprocessor include file for natural compounds
%// 17-JAN-2000 IK change opening comment marker
%// TERPEN_(`bond list for ring', `C2 chain')
%// stored points: 1: C1,2: C8, 3: C3
define(`TERPEN_',
`ring(,,$1)
{ 3: saveXY(#1);
5: saveXY(#3);
ifelse($2,`', `', `4: $2;')
0: bond(-90) saveXY(#2)
bond(-150) restoreXY(#2) bond(-30);
}')
%// ANTHRACHEN_(`C9', `C10', `bond list for A', `bond list for B')
%// stored points: 1: C3, 2: C6
define(`ANTHRACEN_',
`ring(,,H){
vertex(,1,4,ifelse($3,`',`H0=2=4=',`$3')){ 1: saveXY(#1); };
vertex(,4,1,ifelse($4,`',`H0=2=4=',`$4')){ 5: saveXY(#2); };
ifelse($1,`',`',`3: $1;')
ifelse($2,`',`',`0: $2;')
}')
%// ANTHRAQUINONE_(`1' ... hydroxy on C1, C2, C4)
%// stored points: 1: C1, 2: C2, 4: C4
define(`ANTHRAQUINONE_',
`ring(,,H1=4=)
{
vertex(,1,4,H0=2=){};
vertex(,4,1,H3=5=){
ifelse($1, `', `3: saveXY(#1);', `3: bond(r) atom("O",C,R) atom("H",L);')
ifelse($2, `', `4: saveXY(#2);', `4: bond(r) atom("O",C,R) atom("H",L);')
ifelse($3, `', `0: saveXY(#4);', `0: bond(r) atom("O",C,R) atom("H",L);')
};
0: bond(r,=C) atom("O");
3: bond(r,=C) atom("O");
}')
%// FLAVAN_('1'=4-oxo, '1'=delta(1,2),
%// `1' .. hydroxy on C5, C7, C3', C4', C5', C3)
%// stored points: 3: C5, 4: C7, 5: C3', 6: C4', 7: C5', 8: C3
define(`FLAVAN_',
`ring(,,H){
vertex(,1,4,H0=2=4=){
ifelse($3, `', `0: saveXY(#3);', `0: bond(r) atom("O",C,R) atom("H",L);')
ifelse($4, `', `2: saveXY(#4);', `2: bond(r) atom("O",C,L) atom("H",R);')
};
ifelse($1, `', `', `0: bond(r,=C) atom("O");')
ifelse($2, `', `', `4: bond(v(4),=); ')
ifelse($8, `', `5: saveXY(#8);', `5: bond(r) atom("O",C,R) atom("H",L);')
3: atom("O");
4: bond(r) ring(,1,H0=2=4=,,,r){
ifelse($5, `', `3: saveXY(#5);', `3: bond(r) atom("O",C,R) atom("H",L);')
ifelse($6, `', `4: saveXY(#6);', `4: bond(r) atom("O",C,R) atom("H",L);')
ifelse($7, `', `5: saveXY(#7);', `5: bond(r) atom("O",C,R) atom("H",L);')
};
}
')
%// STEROID_(`bond list for A',`cholane')
%// stored points: 1: C3, 2: C10, 3: C13, 4: C5, 5: C14, 6: C17
%// 7: C11
define(`STEROID_',
`saveXY(#2)
ring(,4,$1){1: saveXY(#1);
5: saveXY(#4); }
ring(,2,H){3: ring(,1,H)
{ 4: ring("cpentane",2,H)
{ 3: saveXY(#6);
ifelse($2,`pregnane',
`3: bond(30;-30);')
ifelse($2,`cholane',
`3: bond(30) branch{bond(90);}
bond(-30;30;-30);')
ifelse($2,`cholestane',
`3: bond(30) branch{bond(90);}
bond(-30;30;-30;30)
branch{bond(90);} bond(-30);')
ifelse($2,`ergostane',
`3: bond(30) branch{bond(90);}
bond(-30;30;-30)
branch{bond(-90);} bond(30)
branch{bond(90);} bond(-30);')
};
2: saveXY(#7);
4: saveXY(#3);
5: saveXY(#5);
};
}
ifelse($2,`estrane',`restoreXY(#3) bond(90,<<) ')
ifelse($2,`androstane',
`restoreXY(#2) bond(90,<<) restoreXY(#3) bond(90,<<) ')
')
%// two isopren units (C5)
%// ISOPREN_(<bond_len0>)
%// ISOPREN1_(<bond_len0>, <bondtype>)
define(`ISOPREN_',
`bond(r,,$1; r/,=; r)
branch{ bond(rt); } bond(r/,=) ')
define(`ISOPREN1_',
`bond(r/,=) branch{ bond(r/t); }
bond(r) ifelse($2,`', `bond(r/,=)', `bond(r/,$2)')
bond(r,,$1) ')
%// text formula for amino acids H2N-CH-COOH
%// AA_(H,,<side chain>) AA_(,OH,<side chain>)
define(`AA_',
` ifelse($1,`H', `atom("H$_2$N",L,R) ',
`$1 atom("NH",L,R) ')
bond(0) branch{bond(-90) $3;}
atom("C",C,R) atom("H",L,C) bond(0)
atom("CO",L,R)
ifelse($2,`OH', `atom("OH",L) ', $2 ) ')
define(`AA3D_',
` ifelse($1,`H', `atom("H$_2$N",L,R) ',
`$1 atom("NH",L,R) ')
bond(-30) branch{bond(-120,<<) $3;bond(-30,<.) atom("H");}
bond(30) branch{bond(90,=C) atom("O");} bond(0)
ifelse($2,`OH', `bond(-30) atom("OH",L) ', $2 ) ')
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