Deferasirox (ICL670) MASS OX 16.00 new oxygen atom type (connecting Fe) OY 16.00 new oxygen atom type (connecting Fe) OZ 16.00 new oxygen atom type (connecting Fe) OA 16.00 new oxygen atom type (connecting Fe) NX 14.01 new nitrogen atom type (connecting Fe) FE 55.85 BOND NX-CC 440.0 1.371 adapted from GAFF (same as na-cc) N*-CC 440.0 1.371 adapted from GAFF (same as na-cc) N*-CA 470.0 1.350 adapted from GAFF (same as na-ca) N*-NB 535.0 1.350 adapted from GAFF (same as na-nc) CA-CC 410.0 1.434 adapted from GAFF (same as ca-cc) CA-OX 570.0 1.323 from parm99 (same as C -OS) CA-OY 570.0 1.323 CA-OZ 570.0 1.323 CA-OA 570.0 1.323 CA-O 570.0 1.229 from parm99 (same as C -O) NX-FE 40.0 2.156 derived from B3LYP calculation OX-FE 80.0 1.970 derived from B3LYP calculation OY-FE 80.0 1.970 derived from B3LYP calculation OZ-FE 80.0 1.970 derived from B3LYP calculation OA-FE 80.0 1.970 derived from B3LYP calculation ANGL N*-NB-CC 75.0 102.97 adapted from GAFF (same as cc-nc-na) N*-CC-NX 70.0 125.32 adapted from GAFF (same as na-cc-nc) N*-CC-NB 70.0 125.32 adapted from GAFF (same as na-cc-nc) NB-CC-NX 70.0 125.32 adapted from GAFF (same as na-cc-nc) NB-CC-NB 70.0 125.32 adapted from GAFF (same as na-cc-nc) N*-CC-CA 70.0 115.05 adapted from GAFF (same as ca-cc-nd) N*-CA-CA 70.0 118.34 adapted from GAFF (same as ca-ca-na) NB-CC-CA 70.0 115.05 adapted from GAFF (same as ca-ca-nd) CC-NX-CC 70.0 109.90 adapted from GAFF (same as ca-na-CC) CC-NB-CC 70.0 109.90 adapted from GAFF (same as ca-na-CC) CA-CC-NX 70.0 115.05 adapted from GAFF (same as ca-cc-nd) CA-N*-NB 70.0 117.85 adapted from GAFF (same as ca-na-nc) CA-N*-CC 70.0 113.15 adapted from GAFF (same as ca-na-cc) CC-N*-NB 70.0 113.02 adapted from GAFF (same as cc-na-nc) CA-CA-CC 65.0 120.10 adapted from GAFF (same as ca-ca-cc) CA-CA-CC 65.0 120.10 adapted from GAFF (same as ca-ca-cc) CA-CA-OX 70.0 119.94 adapted from GAFF (same as ca-ca-oh) CA-CA-OY 70.0 119.94 CA-CA-OZ 70.0 119.94 CA-CA-OA 70.0 119.94 CA-CA-O 70.0 123.43 adapted from GAFF (same as ca-ca-o) CA-C -O 70.0 123.44 adapted from GAFF (same as ca-c -o) CA-C -N 70.0 112.03 adapted from GAFF (same as ca-c -n) CT-CA-C 65.0 118.06 adapted from GAFF (same as c -ca-c3) CA-CT-CA 65.0 112.47 adapted from GAFF (same as ca-c3-ca) CA-C -OS 70.0 115.54 adapted from GAFF (same as ca-c -os) CC-NX-FE 100.0 126.30 derived from B3LYP calculation CA-OX-FE 70.0 135.40 derived from B3LYP calculation CA-OY-FE 70.0 131.00 derived from B3LYP calculation CA-OZ-FE 70.0 135.40 derived from B3LYP calculation CA-OA-FE 70.0 131.00 derived from B3LYP calculation NX-FE-OX 85.0 90.00 derived from B3LYP calculation NX-FE-OY 85.0 90.00 derived from B3LYP calculation NX-FE-OZ 85.0 90.00 derived from B3LYP calculation NX-FE-OA 85.0 90.00 derived from B3LYP calculation NX-FE-NX 50.0 180.00 derived from B3LYP calculation OX-FE-OY 95.0 180.00 derived from B3LYP calculation OX-FE-OZ 75.0 90.00 derived from B3LYP calculation OX-FE-OA 75.0 90.00 derived from B3LYP calculation OY-FE-OZ 75.0 90.00 derived from B3LYP calculation OY-FE-OA 75.0 90.00 derived from B3LYP calculation OZ-FE-OA 95.0 180.00 derived from B3LYP calculation DIHEDRAL X- CC-NX-X 4 6.800 180.000 2.000 adapted from GAFF (same as X- cc-na-X) X- CC-N*-X 4 6.800 180.000 2.000 adapted from GAFF (same as X- cc-na-X) X- CA-N*-X 4 6.800 180.000 2.000 adapted from GAFF (same as X- cc-na-X) X- N*-NB-X 2 9.600 180.000 2.000 adapted from GAFF (same as X- na-nc-X) X -CA-OX-X 2 1.800 180.000 2.000 adapted from GAFF (same as X- CA-oh-X) X -CA-OY-X 2 1.800 180.000 2.000 X -CA-OZ-X 2 1.800 180.000 2.000 adapted from GAFF (same as X- ca-oh-X) X -CA-OA-X 2 1.800 180.000 2.000 X -NX-FE-X 1 0.00 0.000 2.0 estimated X -OX-FE-X 1 0.00 0.000 2.0 estimated X -OY-FE-X 1 0.00 0.000 2.0 X -OZ-FE-X 1 0.00 0.000 2.0 X -OA-FE-X 1 0.00 0.000 2.0 X -CA-CC-X 4 4.000 180.000 2.000 adapted from GAFF (same as X- ce-ce-X) IMPROPER NONB NX 1.8240 0.1700 OPLS OX 1.6612 0.2100 OPLS OY 1.6612 0.2100 OPLS OZ 1.6612 0.2100 OPLS OA 1.6612 0.2100 OPLS FE 1.2000 0.0500 Amber contrib...