5IM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | S12 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N11 | sing | 1.40Å | 1.35Å | |
| C3 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.38Å | |
| C3 | S12 | sing | 1.71Å | 1.72Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | N10 | sing | 1.47Å | 1.46Å | |
| C8 | N10 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S12 | 109.2° | 108.1° |
| C1 | C2 | N9 | 114.6° | 114.4° |
| C1 | C2 | N11 | 124.3° | 122.8° |
| C2 | C1 | H1 | 125.4° | 125.9° |
| C1 | S12 | C3 | 91.4° | 90.4° |
| S12 | C1 | H1 | 125.4° | 126.0° |
| N9 | C2 | N11 | 121.1° | 122.8° |
| C2 | N9 | C3 | 113.1° | 116.9° |
| C2 | N11 | H111 | 109.5° | 120.0° |
| C2 | N11 | H112 | 109.5° | 120.0° |
| N9 | C3 | N10 | 125.4° | 124.9° |
| N9 | C3 | S12 | 111.7° | 110.2° |
| N10 | C3 | S12 | 122.9° | 124.9° |
| C3 | N10 | C7 | 117.9° | 111.0° |
| C3 | N10 | C8 | 116.2° | 111.0° |
| C5 | C4 | C6 | 114.0° | 109.2° |
| C4 | C5 | C7 | 111.0° | 109.2° |
| C5 | C4 | H41C | 108.3° | 109.5° |
| C5 | C4 | H42C | 108.3° | 109.5° |
| C4 | C5 | H51C | 109.1° | 109.5° |
| C4 | C5 | H52C | 109.1° | 109.5° |
| C4 | C6 | C8 | 112.0° | 109.3° |
| C6 | C4 | H41C | 108.4° | 109.5° |
| C6 | C4 | H42C | 108.3° | 109.5° |
| C4 | C6 | H61C | 108.8° | 109.5° |
| C4 | C6 | H62C | 108.8° | 109.5° |
| C5 | C7 | N10 | 110.0° | 109.6° |
| C7 | C5 | H51C | 109.1° | 109.5° |
| C7 | C5 | H52C | 109.1° | 109.5° |
| C5 | C7 | H71C | 109.3° | 109.5° |
| C5 | C7 | H72C | 109.3° | 109.5° |
| C6 | C8 | N10 | 113.0° | 109.5° |
| C8 | C6 | H61C | 108.8° | 109.5° |
| C8 | C6 | H62C | 108.8° | 109.5° |
| C6 | C8 | H81C | 108.6° | 109.5° |
| C6 | C8 | H82C | 108.6° | 109.5° |
| C7 | N10 | C8 | 113.8° | 111.2° |
| N10 | C7 | H71C | 109.3° | 109.4° |
| N10 | C7 | H72C | 109.4° | 109.4° |
| N10 | C8 | H81C | 108.6° | 109.5° |
| N10 | C8 | H82C | 108.6° | 109.5° |
| H111 | N11 | H112 | 109.4° | 120.0° |
| H41C | C4 | H42C | 109.4° | 109.6° |
| H51C | C5 | H52C | 109.4° | 109.6° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S12 | H1 | 180.0° | 179.8° |
| C1 | C2 | N9 | N11 | 179.5° | 180.0° |
| C1 | C2 | N9 | C3 | 0.3° | 0.0° |
| C2 | C1 | S12 | C3 | 0.8° | 0.0° |
| C1 | C2 | N11 | H111 | 179.4° | 0.0° |
| C1 | C2 | N11 | H112 | 60.6° | 180.0° |
| S12 | C1 | C2 | N9 | 0.5° | 0.0° |
| S12 | C1 | C2 | N11 | 179.9° | 180.0° |
| C1 | S12 | C3 | N9 | 1.1° | 0.0° |
| C1 | S12 | C3 | N10 | 179.3° | 180.0° |
| C2 | N9 | C3 | N10 | 179.3° | 180.0° |
| C2 | N9 | C3 | S12 | 1.0° | 0.0° |
| N9 | C2 | C1 | H1 | 179.5° | 179.8° |
| N9 | C2 | N11 | H111 | 0.0° | 180.0° |
| N9 | C2 | N11 | H112 | 120.0° | 0.0° |
| N11 | C2 | N9 | C3 | 179.1° | 180.0° |
| N11 | C2 | C1 | H1 | 0.1° | 0.2° |
| C2 | N11 | H111 | H112 | 120.0° | 180.0° |
| N9 | C3 | N10 | S12 | 179.6° | 180.0° |
| N9 | C3 | N10 | C7 | 163.1° | 180.0° |
| N9 | C3 | N10 | C8 | 22.8° | 55.8° |
| C3 | N10 | C7 | C5 | 159.6° | 174.1° |
| C3 | N10 | C8 | C6 | 163.2° | 174.1° |
| C3 | N10 | C7 | C8 | 141.3° | 124.1° |
| C3 | N10 | C7 | H71C | 39.5° | 54.1° |
| C3 | N10 | C7 | H72C | 80.4° | 65.8° |
| C3 | N10 | C8 | H81C | 76.3° | 65.8° |
| C3 | N10 | C8 | H82C | 42.7° | 54.2° |
| S12 | C3 | N10 | C7 | 17.2° | 0.0° |
| S12 | C3 | N10 | C8 | 157.6° | 124.2° |
| C3 | S12 | C1 | H1 | 179.2° | 179.8° |
| C5 | C4 | C6 | H41C | 120.7° | 119.9° |
| C5 | C4 | C6 | H42C | 120.7° | 119.9° |
| C4 | C5 | C7 | H51C | 120.3° | 119.9° |
| C4 | C5 | C7 | H52C | 120.2° | 119.9° |
| C5 | C4 | C6 | C8 | 45.3° | 57.7° |
| C4 | C5 | C7 | N10 | 55.9° | 59.2° |
| C5 | C4 | H41C | H42C | 117.9° | 120.1° |
| C4 | C5 | H51C | H52C | 119.3° | 120.2° |
| C5 | C4 | C6 | H61C | 165.7° | 177.6° |
| C5 | C4 | C6 | H62C | 75.0° | 62.2° |
| C4 | C5 | C7 | H71C | 175.9° | 179.2° |
| C4 | C5 | C7 | H72C | 64.2° | 60.8° |
| C6 | C4 | C5 | C7 | 50.4° | 57.7° |
| C4 | C6 | C8 | H61C | 120.4° | 120.0° |
| C4 | C6 | C8 | H62C | 120.4° | 119.9° |
| C4 | C6 | C8 | N10 | 46.3° | 59.2° |
| C6 | C4 | H41C | H42C | 117.9° | 120.2° |
| C6 | C4 | C5 | H51C | 69.8° | 62.2° |
| C6 | C4 | C5 | H52C | 170.6° | 177.6° |
| C4 | C6 | H61C | H62C | 118.9° | 120.1° |
| C4 | C6 | C8 | H81C | 74.2° | 60.8° |
| C4 | C6 | C8 | H82C | 166.8° | 179.2° |
| C5 | C7 | N10 | H71C | 120.1° | 120.0° |
| C5 | C7 | N10 | H72C | 120.1° | 120.0° |
| C5 | C7 | N10 | C8 | 59.2° | 61.8° |
| C7 | C5 | C4 | H41C | 70.3° | 62.3° |
| C7 | C5 | C4 | H42C | 171.1° | 177.6° |
| C7 | C5 | H51C | H52C | 119.3° | 120.1° |
| C5 | C7 | H71C | H72C | 119.7° | 120.0° |
| C6 | C8 | N10 | C7 | 54.9° | 61.7° |
| C6 | C8 | N10 | H81C | 120.5° | 120.0° |
| C6 | C8 | N10 | H82C | 120.5° | 120.0° |
| C8 | C6 | C4 | H41C | 75.4° | 62.2° |
| C8 | C6 | C4 | H42C | 166.0° | 177.6° |
| C8 | C6 | H61C | H62C | 118.9° | 120.1° |
| C6 | C8 | H81C | H82C | 118.4° | 120.0° |
| N10 | C7 | C5 | H51C | 64.4° | 60.7° |
| N10 | C7 | C5 | H52C | 176.1° | 179.1° |
| N10 | C7 | H71C | H72C | 119.8° | 119.9° |
| C7 | N10 | C8 | H81C | 65.7° | 58.3° |
| C7 | N10 | C8 | H82C | 175.4° | 178.3° |
| N10 | C8 | C6 | H61C | 166.6° | 179.2° |
| N10 | C8 | C6 | H62C | 74.1° | 60.8° |
| C8 | N10 | C7 | H71C | 179.3° | 178.2° |
| C8 | N10 | C7 | H72C | 60.9° | 58.3° |
| N10 | C8 | H81C | H82C | 118.4° | 120.0° |
| H41C | C4 | C5 | H51C | 169.5° | 177.8° |
| H41C | C4 | C5 | H52C | 50.0° | 57.6° |
| H41C | C4 | C6 | H61C | 45.0° | 57.7° |
| H41C | C4 | C6 | H62C | 164.3° | 177.8° |
| H42C | C4 | C5 | H51C | 50.8° | 57.7° |
| H42C | C4 | C5 | H52C | 68.7° | 62.6° |
| H42C | C4 | C6 | H61C | 73.7° | 62.5° |
| H42C | C4 | C6 | H62C | 45.6° | 57.6° |
| H51C | C5 | C7 | H71C | 55.7° | 59.3° |
| H51C | C5 | C7 | H72C | 175.5° | 179.2° |
| H52C | C5 | C7 | H71C | 63.8° | 60.9° |
| H52C | C5 | C7 | H72C | 56.0° | 59.1° |
| H61C | C6 | C8 | H81C | 46.1° | 59.2° |
| H61C | C6 | C8 | H82C | 72.9° | 60.9° |
| H62C | C6 | C8 | H81C | 165.4° | 179.2° |
| H62C | C6 | C8 | H82C | 46.4° | 59.2° |
