2IN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C18 | sing | 1.38Å | 1.34Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| N5 | C18 | doub | 1.30Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C18 | C14 | sing | 1.48Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.47Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C17 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | C11 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C11 | N3 | sing | 1.46Å | 1.40Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| N3 | C10 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C10 | O5 | doub | 1.21Å | 1.23Å | |
| C10 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N2 | sing | 1.46Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| N2 | C7 | sing | 1.35Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C7 | O4 | doub | 1.21Å | 1.21Å | |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | sing | 1.46Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O3 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | C1 | sing | 1.81Å | 1.79Å | |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C4 | C3 | doub | 1.38Å | 1.47Å | Aromatic |
| C4 | C19 | sing | 1.38Å | 1.47Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C21 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | sing | 1.38Å | 1.48Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | C19 | doub | 1.38Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N4 | HN41 | 111.6° | 119.9° |
| C18 | N4 | HN42 | 111.0° | 120.0° |
| N4 | C18 | N5 | 111.0° | 120.0° |
| N4 | C18 | C14 | 125.7° | 120.0° |
| HN41 | N4 | HN42 | 111.6° | 120.0° |
| C18 | N5 | HN5 | 103.9° | 120.1° |
| N5 | C18 | C14 | 123.3° | 120.0° |
| C18 | C14 | C13 | 123.5° | 120.1° |
| C18 | C14 | C15 | 119.1° | 120.1° |
| C13 | C14 | C15 | 117.4° | 119.8° |
| C14 | C13 | C12 | 121.5° | 119.8° |
| C14 | C13 | H13 | 120.4° | 120.1° |
| C14 | C15 | C16 | 122.0° | 119.9° |
| C14 | C15 | H15 | 120.4° | 120.1° |
| C12 | C13 | H13 | 118.2° | 120.0° |
| C13 | C12 | C17 | 118.4° | 120.2° |
| C13 | C12 | H12 | 120.2° | 119.9° |
| C17 | C12 | H12 | 121.4° | 119.9° |
| C12 | C17 | C16 | 121.7° | 120.2° |
| C12 | C17 | C11 | 126.3° | 119.9° |
| C16 | C17 | C11 | 112.0° | 119.9° |
| C17 | C16 | C15 | 118.9° | 120.1° |
| C17 | C16 | H16 | 121.1° | 119.9° |
| C17 | C11 | N3 | 119.3° | 109.4° |
| C17 | C11 | H111 | 108.7° | 109.4° |
| C17 | C11 | H112 | 108.7° | 109.4° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | H15 | 117.6° | 120.0° |
| N3 | C11 | H111 | 108.6° | 109.4° |
| N3 | C11 | H112 | 108.7° | 109.6° |
| C11 | N3 | C10 | 123.4° | 120.0° |
| C11 | N3 | HN3 | 119.2° | 120.1° |
| H111 | C11 | H112 | 101.4° | 109.5° |
| C10 | N3 | HN3 | 117.4° | 120.0° |
| N3 | C10 | O5 | 128.0° | 120.0° |
| N3 | C10 | C8 | 114.3° | 120.0° |
| O5 | C10 | C8 | 117.6° | 120.0° |
| C10 | C8 | N2 | 106.1° | 109.5° |
| C10 | C8 | H81 | 113.5° | 109.5° |
| C10 | C8 | H82 | 113.5° | 109.5° |
| N2 | C8 | H81 | 113.5° | 109.5° |
| N2 | C8 | H82 | 113.5° | 109.5° |
| C8 | N2 | C7 | 131.1° | 120.0° |
| C8 | N2 | HN2 | 117.4° | 120.0° |
| H81 | C8 | H82 | 97.0° | 109.4° |
| C7 | N2 | HN2 | 111.5° | 120.0° |
| N2 | C7 | O4 | 126.1° | 119.9° |
| N2 | C7 | C5 | 115.5° | 120.1° |
| O4 | C7 | C5 | 118.4° | 120.0° |
| C7 | C5 | C6 | 114.2° | 109.5° |
| C7 | C5 | N1 | 116.8° | 109.5° |
| C7 | C5 | H5 | 98.0° | 109.4° |
| C6 | C5 | N1 | 98.4° | 109.5° |
| C6 | C5 | H5 | 116.6° | 109.4° |
| C5 | C6 | O3 | 122.1° | 109.4° |
| C5 | C6 | H61 | 107.7° | 109.5° |
| C5 | C6 | H62 | 107.7° | 109.5° |
| N1 | C5 | H5 | 114.0° | 109.5° |
| C5 | N1 | S1 | 115.9° | 120.0° |
| C5 | N1 | HN1 | 109.9° | 120.0° |
| O3 | C6 | H61 | 107.7° | 109.5° |
| O3 | C6 | H62 | 107.7° | 109.4° |
| C6 | O3 | HO3 | 122.1° | 106.8° |
| H61 | C6 | H62 | 102.1° | 109.5° |
| S1 | N1 | HN1 | 109.9° | 120.0° |
| N1 | S1 | O2 | 111.8° | 102.8° |
| N1 | S1 | O1 | 99.4° | 102.8° |
| N1 | S1 | C1 | 115.9° | 103.2° |
| O2 | S1 | O1 | 117.4° | 122.1° |
| O2 | S1 | C1 | 108.2° | 111.6° |
| O1 | S1 | C1 | 104.0° | 111.6° |
| S1 | C1 | C4 | 124.0° | 109.5° |
| S1 | C1 | H11 | 107.1° | 109.5° |
| S1 | C1 | H12A | 107.0° | 109.5° |
| C4 | C1 | H11 | 107.0° | 109.5° |
| C4 | C1 | H12A | 107.1° | 109.5° |
| C1 | C4 | C3 | 118.4° | 120.0° |
| C1 | C4 | C19 | 121.5° | 120.0° |
| H11 | C1 | H12A | 102.6° | 109.4° |
| C3 | C4 | C19 | 120.1° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C4 | C19 | C20 | 120.7° | 120.0° |
| C4 | C19 | H19 | 119.6° | 120.1° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | C21 | 120.4° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C21 | C2 | H2 | 119.8° | 120.0° |
| C2 | C21 | C20 | 119.9° | 120.0° |
| C2 | C21 | H21 | 119.7° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C21 | C20 | C19 | 119.2° | 120.0° |
| C21 | C20 | H20 | 120.7° | 120.0° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N4 | HN41 | HN42 | 124.9° | 179.8° |
| N4 | C18 | N5 | C14 | 179.7° | 180.0° |
| N4 | C18 | N5 | HN5 | 32.9° | 180.0° |
| N4 | C18 | C14 | C13 | 170.7° | 179.9° |
| N4 | C18 | C14 | C15 | 8.7° | 0.3° |
| HN41 | N4 | C18 | N5 | 54.8° | 0.0° |
| HN41 | N4 | C18 | C14 | 125.5° | 180.0° |
| HN42 | N4 | C18 | N5 | 180.0° | 179.7° |
| HN42 | N4 | C18 | C14 | 0.3° | 0.2° |
| N5 | C18 | C14 | C13 | 9.0° | 0.1° |
| N5 | C18 | C14 | C15 | 171.6° | 179.7° |
| HN5 | N5 | C18 | C14 | 147.4° | 0.0° |
| C18 | C14 | C13 | C15 | 179.4° | 179.7° |
| C18 | C14 | C13 | C12 | 176.2° | 180.0° |
| C18 | C14 | C13 | H13 | 3.8° | 0.1° |
| C18 | C14 | C15 | C16 | 177.8° | 179.8° |
| C18 | C14 | C15 | H15 | 2.2° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 4.1° | 0.0° |
| C14 | C13 | C12 | H12 | 175.9° | 180.0° |
| C13 | C14 | C15 | C16 | 1.6° | 0.5° |
| C13 | C14 | C15 | H15 | 178.4° | 179.9° |
| C15 | C14 | C13 | C12 | 3.2° | 0.3° |
| C15 | C14 | C13 | H13 | 176.7° | 179.7° |
| C14 | C15 | C16 | C17 | 0.9° | 0.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | H16 | 179.1° | 179.7° |
| C13 | C12 | C17 | H12 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 3.3° | 0.0° |
| C13 | C12 | C17 | C11 | 176.0° | 180.0° |
| H13 | C13 | C12 | C17 | 175.9° | 180.0° |
| H13 | C13 | C12 | H12 | 4.1° | 0.1° |
| C12 | C17 | C16 | C11 | 179.4° | 180.0° |
| C12 | C17 | C16 | C15 | 1.8° | 0.2° |
| C12 | C17 | C16 | H16 | 178.2° | 180.0° |
| C12 | C17 | C11 | N3 | 77.9° | 90.1° |
| C12 | C17 | C11 | H111 | 156.9° | 150.0° |
| C12 | C17 | C11 | H112 | 47.4° | 30.0° |
| H12 | C12 | C17 | C16 | 176.6° | 179.9° |
| H12 | C12 | C17 | C11 | 4.0° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.1° | 180.0° |
| C16 | C17 | C11 | N3 | 101.5° | 89.9° |
| C16 | C17 | C11 | H111 | 23.7° | 30.0° |
| C16 | C17 | C11 | H112 | 133.2° | 150.0° |
| C11 | C17 | C16 | C15 | 177.7° | 179.8° |
| C11 | C17 | C16 | H16 | 2.3° | 0.0° |
| C17 | C11 | N3 | H111 | 125.2° | 119.9° |
| C17 | C11 | N3 | H112 | 125.3° | 120.0° |
| C17 | C11 | H111 | H112 | 114.4° | 120.0° |
| C17 | C11 | N3 | C10 | 85.4° | 180.0° |
| C17 | C11 | N3 | HN3 | 94.6° | 0.1° |
| H16 | C16 | C15 | H15 | 0.9° | 0.2° |
| N3 | C11 | H111 | H112 | 114.3° | 120.1° |
| C11 | N3 | C10 | HN3 | 180.0° | 180.0° |
| C11 | N3 | C10 | O5 | 4.2° | 0.0° |
| C11 | N3 | C10 | C8 | 175.4° | 179.9° |
| H111 | C11 | N3 | C10 | 149.4° | 60.1° |
| H111 | C11 | N3 | HN3 | 30.6° | 120.0° |
| H112 | C11 | N3 | C10 | 39.9° | 60.0° |
| H112 | C11 | N3 | HN3 | 140.1° | 120.0° |
| N3 | C10 | O5 | C8 | 179.7° | 179.9° |
| N3 | C10 | C8 | N2 | 134.6° | 180.0° |
| N3 | C10 | C8 | H81 | 9.3° | 59.9° |
| N3 | C10 | C8 | H82 | 100.1° | 60.0° |
| HN3 | N3 | C10 | O5 | 175.8° | 179.9° |
| HN3 | N3 | C10 | C8 | 4.5° | 0.0° |
| O5 | C10 | C8 | N2 | 45.1° | 0.1° |
| O5 | C10 | C8 | H81 | 170.4° | 120.0° |
| O5 | C10 | C8 | H82 | 80.2° | 120.1° |
| C10 | C8 | N2 | H81 | 125.3° | 120.0° |
| C10 | C8 | N2 | H82 | 125.2° | 120.0° |
| C10 | C8 | H81 | H82 | 119.4° | 120.0° |
| C10 | C8 | N2 | C7 | 66.5° | 180.0° |
| C10 | C8 | N2 | HN2 | 113.5° | 0.0° |
| N2 | C8 | H81 | H82 | 119.4° | 120.0° |
| C8 | N2 | C7 | HN2 | 180.0° | 180.0° |
| C8 | N2 | C7 | O4 | 3.8° | 0.0° |
| C8 | N2 | C7 | C5 | 175.6° | 180.0° |
| H81 | C8 | N2 | C7 | 58.7° | 60.0° |
| H81 | C8 | N2 | HN2 | 121.3° | 120.0° |
| H82 | C8 | N2 | C7 | 168.2° | 60.0° |
| H82 | C8 | N2 | HN2 | 11.8° | 120.0° |
| N2 | C7 | O4 | C5 | 179.4° | 180.0° |
| N2 | C7 | C5 | C6 | 105.4° | 60.0° |
| N2 | C7 | C5 | N1 | 140.7° | 180.0° |
| N2 | C7 | C5 | H5 | 18.6° | 60.0° |
| HN2 | N2 | C7 | O4 | 176.2° | 180.0° |
| HN2 | N2 | C7 | C5 | 4.4° | 0.0° |
| O4 | C7 | C5 | C6 | 75.1° | 120.1° |
| O4 | C7 | C5 | N1 | 38.8° | 0.0° |
| O4 | C7 | C5 | H5 | 160.9° | 120.0° |
| C7 | C5 | C6 | N1 | 124.5° | 120.1° |
| C7 | C5 | C6 | H5 | 113.4° | 119.9° |
| C7 | C5 | N1 | H5 | 113.3° | 120.0° |
| C7 | C5 | C6 | O3 | 40.8° | 60.0° |
| C7 | C5 | C6 | H61 | 166.1° | 180.0° |
| C7 | C5 | C6 | H62 | 84.5° | 59.9° |
| C7 | C5 | N1 | S1 | 90.5° | 120.0° |
| C7 | C5 | N1 | HN1 | 34.8° | 59.9° |
| C6 | C5 | N1 | H5 | 124.1° | 120.0° |
| C5 | C6 | O3 | H61 | 125.3° | 120.0° |
| C5 | C6 | O3 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 113.3° | 120.1° |
| C5 | C6 | O3 | HO3 | 180.0° | 180.0° |
| C6 | C5 | N1 | S1 | 146.9° | 120.0° |
| C6 | C5 | N1 | HN1 | 87.8° | 60.1° |
| N1 | C5 | C6 | O3 | 165.3° | 60.0° |
| N1 | C5 | C6 | H61 | 69.5° | 59.9° |
| N1 | C5 | C6 | H62 | 40.0° | 180.0° |
| C5 | N1 | S1 | HN1 | 125.3° | 179.9° |
| C5 | N1 | S1 | O2 | 54.5° | 176.2° |
| C5 | N1 | S1 | O1 | 179.2° | 56.2° |
| C5 | N1 | S1 | C1 | 70.1° | 60.0° |
| H5 | C5 | C6 | O3 | 72.5° | 180.0° |
| H5 | C5 | C6 | H61 | 52.7° | 60.1° |
| H5 | C5 | C6 | H62 | 162.2° | 60.0° |
| H5 | C5 | N1 | S1 | 22.9° | 0.0° |
| H5 | C5 | N1 | HN1 | 148.1° | 179.9° |
| O3 | C6 | H61 | H62 | 113.2° | 120.0° |
| H61 | C6 | O3 | HO3 | 54.7° | 60.0° |
| H62 | C6 | O3 | HO3 | 54.7° | 60.0° |
| N1 | S1 | O2 | O1 | 113.9° | 114.2° |
| N1 | S1 | O2 | C1 | 128.8° | 110.0° |
| N1 | S1 | O1 | C1 | 119.8° | 110.0° |
| N1 | S1 | C1 | C4 | 175.6° | 180.0° |
| N1 | S1 | C1 | H11 | 50.4° | 60.0° |
| N1 | S1 | C1 | H12A | 59.1° | 60.0° |
| HN1 | N1 | S1 | O2 | 179.8° | 3.8° |
| HN1 | N1 | S1 | O1 | 55.5° | 123.8° |
| HN1 | N1 | S1 | C1 | 55.1° | 120.0° |
| O2 | S1 | O1 | C1 | 119.5° | 135.8° |
| O2 | S1 | C1 | C4 | 49.2° | 70.3° |
| O2 | S1 | C1 | H11 | 76.1° | 169.7° |
| O2 | S1 | C1 | H12A | 174.5° | 49.7° |
| O1 | S1 | C1 | C4 | 76.4° | 70.3° |
| O1 | S1 | C1 | H11 | 158.4° | 49.8° |
| O1 | S1 | C1 | H12A | 48.9° | 169.7° |
| S1 | C1 | C4 | H11 | 125.3° | 120.0° |
| S1 | C1 | C4 | H12A | 125.3° | 120.0° |
| S1 | C1 | H11 | H12A | 112.5° | 120.0° |
| S1 | C1 | C4 | C3 | 77.7° | 90.3° |
| S1 | C1 | C4 | C19 | 102.4° | 90.0° |
| C4 | C1 | H11 | H12A | 112.5° | 120.0° |
| C1 | C4 | C3 | C19 | 179.9° | 179.6° |
| C1 | C4 | C3 | C2 | 179.0° | 179.8° |
| C1 | C4 | C3 | H3 | 1.0° | 0.3° |
| C1 | C4 | C19 | C20 | 179.0° | 180.0° |
| C1 | C4 | C19 | H19 | 1.0° | 0.1° |
| H11 | C1 | C4 | C3 | 47.6° | 149.6° |
| H11 | C1 | C4 | C19 | 132.3° | 30.0° |
| H12A | C1 | C4 | C3 | 157.1° | 29.7° |
| H12A | C1 | C4 | C19 | 22.8° | 150.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C4 | C3 | C2 | C21 | 1.7° | 0.5° |
| C4 | C3 | C2 | H2 | 178.3° | 179.8° |
| C3 | C4 | C19 | C20 | 1.1° | 0.3° |
| C3 | C4 | C19 | H19 | 178.9° | 179.7° |
| C19 | C4 | C3 | C2 | 1.1° | 0.6° |
| C19 | C4 | C3 | H3 | 178.9° | 179.9° |
| C4 | C19 | C20 | C21 | 1.7° | 0.0° |
| C4 | C19 | C20 | H19 | 180.0° | 179.9° |
| C4 | C19 | C20 | H20 | 178.3° | 179.9° |
| C3 | C2 | C21 | H2 | 180.0° | 179.7° |
| C3 | C2 | C21 | C20 | 2.3° | 0.2° |
| C3 | C2 | C21 | H21 | 177.6° | 179.8° |
| H3 | C3 | C2 | C21 | 178.3° | 180.0° |
| H3 | C3 | C2 | H2 | 1.7° | 0.3° |
| C2 | C21 | C20 | H21 | 180.0° | 180.0° |
| C2 | C21 | C20 | C19 | 2.3° | 0.0° |
| C2 | C21 | C20 | H20 | 177.7° | 180.0° |
| H2 | C2 | C21 | C20 | 177.7° | 179.9° |
| H2 | C2 | C21 | H21 | 2.3° | 0.1° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 178.3° | 180.0° |
| H21 | C21 | C20 | C19 | 177.7° | 180.0° |
| H21 | C21 | C20 | H20 | 2.3° | 0.0° |
| H20 | C20 | C19 | H19 | 1.7° | 0.0° |
