[ bondedtypes ] ; Col 1: Type of bond ; Col 2: Type of angles ; Col 3: Type of proper dihedrals ; Col 4: Type of improper dihedrals ; bonds angles dihedrals impropers 1 1 5 5 ; charges Lumiflavin ; Col 1: atom classification ; Col 2: type ; Col 3: partial charges of LFH* ; Col 4: chargegroup ; Col 5: absolute charge [ ISO ] [ atoms ] N1 NN3A -0.6519 0 ; -0.6519 C2 CN1A 0.7481 1 ; 0.0962 O2 ON1 -0.7371 2 ; -0.6409 N3 NN2U -0.4064 3 ; -1.0470 H3 HN2 0.3580 4 ; -0.6893 C4 CN1B 0.4925 5 ; -0.1968 O4 ON1 -0.6824 6 ; -0.8792 C4A CN5B 0.0224 7 ; -0.8568 N5 NN3A -0.2742 8 ; -1.1310 C5A CPTB 0.1797 9 ; -0.9513 C6 CA1 -0.2904 10 ; -1.2420 H6 HP 0.3012 11 ; -0.9405 C7 CA2 0.1958 12 ; -0.7447 C8 CA3 0.0700 13 ; -0.6747 C9 CA4 -0.0292 14 ; -0.7039 H9 HP 0.1949 15 ; -0.5090 C9A CPTA -0.1901 16 ; -0.6991 N10 NN2G 0.2730 17 ; -0.4261 C0A CN5A 0.2618 18 ; -0.1643 C7M CT3 -0.3701 19 ; -0.5344 H7A HAI 0.1234 20 ; -0.4110 H7B HAI 0.1234 21 ; -0.2876 H7C HAI 0.1234 22 ; -0.1642 C8M CT3 -0.3645 23 ; -0.5287 H8A HAI 0.1215 24 ; -0.4072 H8B HAI 0.1215 25 ; -0.2857 H8C HAI 0.1215 26 ; -0.1642 C0M CT3 -0.3952 27 ; -0.5594 H0A HAI 0.1317 28 ; -0.4275 ; Ladung von mir reduziert um 0.001 H0B HAI 0.1317 29 ; -0.2957 ; Ladung von mir reduziert um 0.001 H0C HAI 0.1317 30 ; -0.1639 ; Ladung von mir reduziert um 0.001 H5 HP 0.1643 31 ; 0.0000 ; Ladung von mir reduziert um 0.001 ; bonds Lumiflavin ; Col 1-2: bond classification ; Col 3: equilibrium bond lengths in angstrom ; Col 4: force constant in kcal/mol [ bonds ] N1 C2 1.382 287.0 C2 O2 1.229 691.5 C2 N3 1.429 176.0 N3 H3 1.022 459.8 C4 N3 1.384 281.2 C4 O4 1.244 667.7 C4A C4 1.450 262.6 N5 C4A 1.365 355.8 C5A N5 1.379 297.3 C6 C5A 1.402 362.7 C6 H6 1.094 375.5 C7 C6 1.395 341.7 C8 C7 1.417 312.9 C8 C9 1.402 353.5 C9 H9 1.090 382.1 C9 C9A 1.402 334.8 C9A N10 1.402 285.9 N10 C0A 1.404 270.1 C7M C7 1.507 265.1 C8M C8 1.507 266.9 N10 C0M 1.463 260.2 H7A C7M 1.100 356.6 H7B C7M 1.100 356.6 H7C C7M 1.100 356.6 H8A C8M 1.100 356.6 H8B C8M 1.100 356.6 H8C C8M 1.100 356.6 H0A C0M 1.100 356.6 H0B C0M 1.100 356.6 H0C C0M 1.100 356.6 C0A N1 1.320 381.2 C0A C4A 1.416 362.2 C9A C5A 1.424 322.8 N5 H5 1.027 459.3 ; bond angles Lumiflavin ; Col 1: angle classification ; Col 2: equilibrium bond angles in degrees ; COl 3: force constant in kcal/(mol*rad^2) [ angles ] N1 C2 O2 123.75 250.00 N1 C2 N3 117.47 230.00 C2 N3 H3 115.95 105.00 C2 N3 C4 126.44 90.00 O4 C4 N3 124.66 225.00 C4A C4 N3 112.38 100.00 N5 C4A C4 118.06 110.00 C5A N5 C4A 122.10 250.00 C6 C5A N5 121.96 80.00 H6 C6 C5A 118.46 53.75 C7 C6 C5A 121.72 250.00 C8 C7 C6 118.68 75.00 C7 C8 C9 119.56 77.00 C8 C9 H9 118.45 75.00 C8 C9 C9A 122.24 230.00 C9 C9A N10 122.22 52.25 C9A N10 C0A 121.14 350.00 C7M C7 C6 120.23 70.00 C8M C8 C7 120.72 70.50 C9A N10 C0M 120.07 81.25 H5 N5 C4A 115.50 53.75 H7C C7M C7 110.10 38.00 H7B C7M C7 110.10 38.00 H7A C7M C7 110.10 38.00 H8C C8M C8 110.10 38.00 H8B C8M C8 110.10 38.00 H8A C8M C8 110.10 38.00 H0A C0M N10 110.10 40.50 H0B C0M N10 110.10 40.50 H0C C0M N10 110.10 40.50 H7A H7B C7M 108.40 35.50 H7A H7C C7M 108.40 35.50 H7B H7C C7M 108.40 35.50 H8A H8B C8M 108.40 35.50 H8A H8C C8M 108.40 35.50 H8B H8C C8M 108.40 35.50 H0A H0B C0M 108.40 35.50 H0A H0C C0M 108.40 35.50 H0B H0C C0M 108.40 35.50 ; Labels of the radical improper dihedral angles ; Col 1-4 atom names, not atom types! ; Col 5 Phi0 in deg ; Col 6 force constant in kcal/(mol*rad^2) [ impropers ] O4 N1 C2 N3 180 100 N1 C2 N3 H3 180 100 C2 N1 N3 C4 180 100 C2 N3 C4 O4 180 100 N3 C2 C4 C4A 180 100 N3 C4 C4A N1 180 100 C4 C4A N1 C5A 180 100 C4A N1 C5A C6 180 100 C5A N1 C6 H5 180 100 N1 C5A C6 C7 180 100 C6 C5A C7 C8 180 100 C7 C6 C8 C9 180 100 C7 C8 C9 H5 180 100 C8 C7 C9 C9A 180 100 C8 C9 C9A N10 180 100 C9 C9A N10 C0A 180 100 H3 N1 C4A C4 180 100