I96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N3 | sing | 1.41Å | 1.40Å | |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | C6 | sing | 1.49Å | 1.55Å | |
| N3 | C7 | sing | 1.41Å | 1.34Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C9 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C11 | sing | 1.54Å | 1.54Å | |
| C6 | C10 | sing | 1.54Å | 1.53Å | |
| C6 | H6 | sing | 1.11Å | 1.10Å | |
| C7 | N12 | doub | 1.28Å | 1.33Å | Aromatic |
| C7 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C10 | H103 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C11 | H113 | sing | 1.10Å | 1.10Å | |
| N12 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| N13 | N15 | sing | 1.34Å | 1.34Å | Aromatic |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C14 | S16 | sing | 1.75Å | 1.75Å | |
| C14 | N15 | doub | 1.34Å | 1.34Å | Aromatic |
| S16 | C17 | sing | 1.81Å | 1.85Å | |
| C17 | C18 | sing | 1.50Å | 1.52Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | S20 | sing | 1.70Å | 1.72Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| S20 | C22 | sing | 1.71Å | 1.71Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | N3 | 117.9° | 119.2° |
| C4 | C1 | C2 | 119.1° | 120.0° |
| C1 | C4 | C8 | 122.3° | 120.0° |
| C1 | C4 | H4 | 118.9° | 120.6° |
| N3 | C1 | C2 | 123.0° | 120.8° |
| C1 | N3 | C7 | 130.1° | 132.6° |
| C1 | N3 | HN3 | 114.9° | 113.4° |
| C1 | C2 | C5 | 117.7° | 120.0° |
| C1 | C2 | C6 | 125.0° | 121.1° |
| C5 | C2 | C6 | 117.2° | 118.9° |
| C2 | C5 | C9 | 121.1° | 120.0° |
| C2 | C5 | H5 | 119.4° | 120.6° |
| C2 | C6 | C11 | 114.3° | 112.4° |
| C2 | C6 | C10 | 113.1° | 112.4° |
| C2 | C6 | H6 | 103.5° | 109.7° |
| C7 | N3 | HN3 | 115.0° | 114.0° |
| N3 | C7 | N12 | 132.6° | 129.0° |
| N3 | C7 | N13 | 118.3° | 117.2° |
| C8 | C4 | H4 | 118.9° | 119.4° |
| C4 | C8 | C9 | 119.2° | 120.0° |
| C4 | C8 | H8 | 120.4° | 120.0° |
| C9 | C5 | H5 | 119.5° | 119.5° |
| C5 | C9 | C8 | 120.6° | 120.0° |
| C5 | C9 | H9 | 119.7° | 119.9° |
| C11 | C6 | C10 | 109.9° | 110.0° |
| C11 | C6 | H6 | 107.1° | 106.0° |
| C6 | C11 | H111 | 109.5° | 110.5° |
| C6 | C11 | H112 | 109.5° | 111.3° |
| C6 | C11 | H113 | 109.5° | 111.7° |
| C10 | C6 | H6 | 108.5° | 106.0° |
| C6 | C10 | H101 | 109.5° | 111.6° |
| C6 | C10 | H102 | 109.4° | 111.3° |
| C6 | C10 | H103 | 109.4° | 110.5° |
| N12 | C7 | N13 | 109.1° | 113.8° |
| C7 | N12 | C14 | 103.0° | 100.4° |
| C7 | N13 | N15 | 111.3° | 109.0° |
| C7 | N13 | HN13 | 124.4° | 131.5° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| H101 | C10 | H102 | 109.5° | 107.7° |
| H101 | C10 | H103 | 109.4° | 107.7° |
| H102 | C10 | H103 | 109.5° | 107.9° |
| H111 | C11 | H112 | 109.4° | 107.8° |
| H111 | C11 | H113 | 109.5° | 107.8° |
| H112 | C11 | H113 | 109.5° | 107.6° |
| N12 | C14 | S16 | 127.3° | 122.5° |
| N12 | C14 | N15 | 115.0° | 115.8° |
| N15 | N13 | HN13 | 124.3° | 119.4° |
| N13 | N15 | C14 | 101.6° | 101.0° |
| S16 | C14 | N15 | 117.7° | 121.7° |
| C14 | S16 | C17 | 113.8° | 100.7° |
| S16 | C17 | C18 | 124.7° | 112.2° |
| S16 | C17 | H171 | 104.7° | 108.8° |
| S16 | C17 | H172 | 101.1° | 108.7° |
| C18 | C17 | H171 | 104.7° | 110.2° |
| C18 | C17 | H172 | 101.1° | 110.1° |
| C17 | C18 | S20 | 123.2° | 118.7° |
| C17 | C18 | C19 | 126.6° | 127.6° |
| H171 | C17 | H172 | 122.4° | 106.6° |
| S20 | C18 | C19 | 110.2° | 113.6° |
| C18 | S20 | C22 | 92.8° | 91.1° |
| C18 | C19 | C21 | 113.2° | 111.2° |
| C18 | C19 | H19 | 123.4° | 124.4° |
| C21 | C19 | H19 | 123.4° | 124.4° |
| C19 | C21 | C22 | 112.4° | 112.0° |
| C19 | C21 | H21 | 123.8° | 124.6° |
| S20 | C22 | C21 | 111.4° | 112.1° |
| S20 | C22 | H22 | 124.3° | 120.4° |
| C22 | C21 | H21 | 123.8° | 123.4° |
| C21 | C22 | H22 | 124.3° | 127.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | N3 | C2 | 179.3° | 180.0° |
| C4 | C1 | C2 | C5 | 0.2° | 0.0° |
| C4 | C1 | C2 | C6 | 179.8° | 180.0° |
| C4 | C1 | N3 | C7 | 57.6° | 30.0° |
| C4 | C1 | N3 | HN3 | 122.4° | 150.0° |
| C1 | C4 | C8 | H4 | 180.0° | 179.9° |
| C1 | C4 | C8 | C9 | 0.0° | 0.0° |
| C1 | C4 | C8 | H8 | 180.0° | 180.0° |
| N3 | C1 | C2 | C5 | 179.5° | 180.0° |
| N3 | C1 | C2 | C6 | 0.5° | 0.0° |
| C1 | N3 | C7 | HN3 | 180.0° | 180.0° |
| N3 | C1 | C4 | C8 | 179.5° | 180.0° |
| N3 | C1 | C4 | H4 | 0.5° | 0.1° |
| C1 | N3 | C7 | N12 | 1.0° | 0.0° |
| C1 | N3 | C7 | N13 | 179.1° | 180.0° |
| C1 | C2 | C5 | C6 | 180.0° | 180.0° |
| C2 | C1 | N3 | C7 | 123.1° | 150.0° |
| C2 | C1 | N3 | HN3 | 56.9° | 30.0° |
| C2 | C1 | C4 | C8 | 0.1° | 0.0° |
| C2 | C1 | C4 | H4 | 179.9° | 179.9° |
| C1 | C2 | C5 | C9 | 0.1° | 0.0° |
| C1 | C2 | C5 | H5 | 179.9° | 180.0° |
| C1 | C2 | C6 | C11 | 40.4° | 117.6° |
| C1 | C2 | C6 | C10 | 86.4° | 117.7° |
| C1 | C2 | C6 | H6 | 156.5° | 0.0° |
| C2 | C5 | C9 | H5 | 180.0° | 180.0° |
| C5 | C2 | C6 | C11 | 139.6° | 62.3° |
| C5 | C2 | C6 | C10 | 93.6° | 62.3° |
| C5 | C2 | C6 | H6 | 23.5° | 180.0° |
| C2 | C5 | C9 | C8 | 0.0° | 0.0° |
| C2 | C5 | C9 | H9 | 180.0° | 180.0° |
| C6 | C2 | C5 | C9 | 179.9° | 180.0° |
| C6 | C2 | C5 | H5 | 0.1° | 0.0° |
| C2 | C6 | C11 | C10 | 128.4° | 126.0° |
| C2 | C6 | C11 | H6 | 114.0° | 119.8° |
| C2 | C6 | C10 | H6 | 114.2° | 119.8° |
| C2 | C6 | C10 | H101 | 38.9° | 64.3° |
| C2 | C6 | C10 | H102 | 81.2° | 175.3° |
| C2 | C6 | C10 | H103 | 158.8° | 55.5° |
| C2 | C6 | C11 | H111 | 9.8° | 55.4° |
| C2 | C6 | C11 | H112 | 129.8° | 175.1° |
| C2 | C6 | C11 | H113 | 110.2° | 64.6° |
| N3 | C7 | N12 | N13 | 179.9° | 180.0° |
| N3 | C7 | N12 | C14 | 179.8° | 180.0° |
| N3 | C7 | N13 | N15 | 180.0° | 180.0° |
| N3 | C7 | N13 | HN13 | 0.0° | 0.0° |
| HN3 | N3 | C7 | N12 | 179.0° | 180.0° |
| HN3 | N3 | C7 | N13 | 0.9° | 0.0° |
| C4 | C8 | C9 | C5 | 0.1° | 0.0° |
| C4 | C8 | C9 | H8 | 180.0° | 180.0° |
| C4 | C8 | C9 | H9 | 179.9° | 180.0° |
| H4 | C4 | C8 | C9 | 180.0° | 179.9° |
| H4 | C4 | C8 | H8 | 0.0° | 0.0° |
| C5 | C9 | C8 | H9 | 180.0° | 180.0° |
| C5 | C9 | C8 | H8 | 179.9° | 180.0° |
| H5 | C5 | C9 | C8 | 180.0° | 180.0° |
| H5 | C5 | C9 | H9 | 0.0° | 0.0° |
| C11 | C6 | C10 | H6 | 116.8° | 114.2° |
| C11 | C6 | C10 | H101 | 90.1° | 61.6° |
| C11 | C6 | C10 | H102 | 149.8° | 58.7° |
| C11 | C6 | C10 | H103 | 29.8° | 178.6° |
| C6 | C11 | H111 | H112 | 120.0° | 121.9° |
| C6 | C11 | H111 | H113 | 120.0° | 122.3° |
| C6 | C11 | H112 | H113 | 120.0° | 122.7° |
| C6 | C10 | H101 | H102 | 120.0° | 122.5° |
| C6 | C10 | H101 | H103 | 120.0° | 121.4° |
| C6 | C10 | H102 | H103 | 120.0° | 121.4° |
| C10 | C6 | C11 | H111 | 118.6° | 178.6° |
| C10 | C6 | C11 | H112 | 1.4° | 58.9° |
| C10 | C6 | C11 | H113 | 121.4° | 61.4° |
| H6 | C6 | C10 | H101 | 153.0° | 175.8° |
| H6 | C6 | C10 | H102 | 33.0° | 55.5° |
| H6 | C6 | C10 | H103 | 87.0° | 64.4° |
| H6 | C6 | C11 | H111 | 123.8° | 64.4° |
| H6 | C6 | C11 | H112 | 116.2° | 55.3° |
| H6 | C6 | C11 | H113 | 3.8° | 175.6° |
| N12 | C7 | N13 | N15 | 0.0° | 0.0° |
| N12 | C7 | N13 | HN13 | 180.0° | 180.0° |
| C7 | N12 | C14 | S16 | 179.8° | 180.0° |
| C7 | N12 | C14 | N15 | 0.3° | 0.0° |
| N13 | C7 | N12 | C14 | 0.1° | 0.0° |
| C7 | N13 | N15 | HN13 | 180.0° | 180.0° |
| C7 | N13 | N15 | C14 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H101 | C10 | H102 | H103 | 120.0° | 116.0° |
| H111 | C11 | H112 | H113 | 120.0° | 116.0° |
| N12 | C14 | N15 | N13 | 0.3° | 0.0° |
| N12 | C14 | S16 | N15 | 180.0° | 180.0° |
| N12 | C14 | S16 | C17 | 0.2° | 0.0° |
| N13 | N15 | C14 | S16 | 179.7° | 180.0° |
| HN13 | N13 | N15 | C14 | 179.8° | 180.0° |
| C14 | S16 | C17 | C18 | 1.7° | 180.0° |
| C14 | S16 | C17 | H171 | 121.7° | 57.8° |
| C14 | S16 | C17 | H172 | 110.3° | 58.0° |
| N15 | C14 | S16 | C17 | 179.7° | 180.0° |
| S16 | C17 | C18 | H171 | 120.0° | 121.4° |
| S16 | C17 | C18 | H172 | 112.0° | 121.3° |
| S16 | C17 | H171 | H172 | 113.7° | 117.1° |
| S16 | C17 | C18 | S20 | 62.9° | 121.5° |
| S16 | C17 | C18 | C19 | 118.3° | 58.5° |
| C18 | C17 | H171 | H172 | 113.7° | 119.5° |
| C17 | C18 | S20 | C19 | 179.0° | 180.0° |
| C17 | C18 | C19 | C21 | 179.1° | 180.0° |
| C17 | C18 | C19 | H19 | 0.9° | 0.0° |
| C17 | C18 | S20 | C22 | 179.1° | 180.0° |
| H171 | C17 | C18 | S20 | 57.1° | 0.1° |
| H171 | C17 | C18 | C19 | 121.7° | 179.9° |
| H172 | C17 | C18 | S20 | 174.9° | 117.3° |
| H172 | C17 | C18 | C19 | 6.3° | 62.7° |
| S20 | C18 | C19 | C21 | 0.2° | 0.0° |
| S20 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | S20 | C22 | C21 | 0.1° | 0.0° |
| C18 | S20 | C22 | H22 | 179.9° | 179.8° |
| C18 | C19 | C21 | H19 | 180.0° | 180.0° |
| C19 | C18 | S20 | C22 | 0.1° | 0.0° |
| C18 | C19 | C21 | C22 | 0.1° | 0.0° |
| C18 | C19 | C21 | H21 | 179.9° | 180.0° |
| C19 | C21 | C22 | S20 | 0.0° | 0.0° |
| C19 | C21 | C22 | H21 | 180.0° | 180.0° |
| C19 | C21 | C22 | H22 | 180.0° | 179.8° |
| H19 | C19 | C21 | C22 | 179.9° | 179.9° |
| H19 | C19 | C21 | H21 | 0.1° | 0.1° |
| S20 | C22 | C21 | H22 | 180.0° | 179.8° |
| S20 | C22 | C21 | H21 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.2° |
