3YV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C17 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N8 | N6 | sing | 1.29Å | 1.33Å | Aromatic |
| C16 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | C | sing | 1.53Å | 1.59Å | |
| N1 | C6 | sing | 1.38Å | 1.35Å | |
| N6 | N7 | sing | 1.29Å | 1.34Å | Aromatic |
| N6 | C14 | sing | 1.40Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.48Å | |
| C6 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.37Å | |
| C9 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N5 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.51Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.32Å | |
| C8 | O | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 111.8° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.5° |
| C3 | C4 | H1 | 108.8° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H11 | 108.9° | 109.5° |
| C4 | C3 | H12 | 108.9° | 109.5° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C2 | C3 | H11 | 108.9° | 109.5° |
| C2 | C3 | H12 | 108.9° | 109.4° |
| C3 | C2 | H13 | 108.9° | 109.5° |
| C3 | C2 | H14 | 108.9° | 109.4° |
| C4 | C5 | N1 | 112.5° | 109.5° |
| C4 | C5 | C | 113.4° | 109.5° |
| C5 | C4 | H1 | 108.9° | 109.5° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C4 | C5 | H3 | 107.2° | 109.5° |
| N8 | C17 | C16 | 107.1° | 105.9° |
| C17 | N8 | N6 | 106.2° | 108.7° |
| N8 | C17 | H22 | 126.4° | 127.0° |
| C17 | C16 | N7 | 107.1° | 105.9° |
| C16 | C17 | H22 | 126.5° | 127.1° |
| C17 | C16 | H23 | 126.4° | 127.1° |
| C2 | C1 | C | 112.2° | 109.5° |
| C1 | C2 | H13 | 108.9° | 109.5° |
| C1 | C2 | H14 | 108.9° | 109.5° |
| C2 | C1 | H15 | 108.8° | 109.4° |
| C2 | C1 | H16 | 108.8° | 109.5° |
| N8 | N6 | N7 | 113.5° | 110.8° |
| N8 | N6 | C14 | 124.7° | 124.6° |
| C16 | N7 | N6 | 106.0° | 108.7° |
| N7 | C16 | H23 | 126.4° | 127.0° |
| N1 | C5 | C | 108.6° | 109.5° |
| C5 | N1 | C6 | 124.1° | 120.0° |
| N1 | C5 | H3 | 108.2° | 109.4° |
| C5 | N1 | H4 | 105.7° | 120.0° |
| C5 | C | C1 | 108.7° | 109.5° |
| C5 | C | N | 111.1° | 109.5° |
| C | C5 | H3 | 106.5° | 109.5° |
| C5 | C | H17 | 108.0° | 109.5° |
| N1 | C6 | N9 | 116.9° | 119.5° |
| N1 | C6 | N2 | 116.9° | 119.5° |
| C6 | N1 | H4 | 105.7° | 120.0° |
| N7 | N6 | C14 | 121.7° | 124.6° |
| N6 | C14 | C15 | 121.2° | 120.1° |
| N6 | C14 | C13 | 119.3° | 120.0° |
| C1 | C | N | 110.4° | 109.5° |
| C | C1 | H15 | 108.8° | 109.4° |
| C | C1 | H16 | 108.8° | 109.5° |
| C1 | C | H17 | 109.0° | 109.4° |
| N | C | H17 | 109.5° | 109.5° |
| C | N | H18 | 109.5° | 111.0° |
| C | N | H19 | 109.5° | 111.0° |
| N9 | C6 | N2 | 126.1° | 121.0° |
| C6 | N9 | C9 | 116.8° | 119.5° |
| C6 | N2 | N3 | 117.3° | 121.6° |
| C15 | C14 | C13 | 119.3° | 119.9° |
| C14 | C15 | C10 | 120.2° | 119.9° |
| C14 | C15 | H8 | 119.9° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H7 | 120.0° | 120.0° |
| N9 | C9 | N5 | 120.1° | 120.7° |
| N9 | C9 | C7 | 119.2° | 118.5° |
| C15 | C10 | N5 | 124.5° | 120.0° |
| C15 | C10 | C11 | 119.9° | 119.9° |
| C10 | C15 | H8 | 119.9° | 120.1° |
| N2 | N3 | C7 | 120.5° | 120.4° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | H6 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.0° | 120.0° |
| N5 | C9 | C7 | 120.7° | 120.8° |
| C9 | N5 | C10 | 132.6° | 120.0° |
| C9 | N5 | H21 | 113.7° | 120.0° |
| C9 | C7 | N3 | 120.0° | 119.0° |
| C9 | C7 | C8 | 123.0° | 120.5° |
| N5 | C10 | C11 | 115.5° | 120.0° |
| C10 | N5 | H21 | 113.7° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H5 | 120.0° | 120.0° |
| N3 | C7 | C8 | 117.0° | 120.5° |
| C7 | C8 | N4 | 116.1° | 120.0° |
| C7 | C8 | O | 120.9° | 120.0° |
| C12 | C11 | H5 | 120.0° | 120.0° |
| C11 | C12 | H6 | 119.7° | 119.9° |
| N4 | C8 | O | 123.0° | 120.0° |
| C8 | N4 | H9 | 120.0° | 120.0° |
| C8 | N4 | H10 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H9 | N4 | H10 | 120.0° | 120.0° |
| H11 | C3 | H12 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H18 | N | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H11 | 120.4° | 120.0° |
| C4 | C3 | C2 | H12 | 120.3° | 120.0° |
| C3 | C4 | C5 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | H2 | 120.4° | 120.0° |
| C4 | C3 | C2 | C1 | 55.2° | 60.0° |
| C3 | C4 | C5 | N1 | 175.4° | 60.0° |
| C3 | C4 | C5 | C | 51.6° | 60.0° |
| C3 | C4 | H1 | H2 | 118.9° | 120.0° |
| C3 | C4 | C5 | H3 | 65.7° | 180.0° |
| C4 | C3 | H11 | H12 | 118.9° | 120.0° |
| C4 | C3 | C2 | H13 | 65.1° | 180.0° |
| C4 | C3 | C2 | H14 | 175.6° | 60.0° |
| C2 | C3 | C4 | C5 | 52.1° | 60.0° |
| C3 | C2 | C1 | H13 | 120.4° | 120.0° |
| C3 | C2 | C1 | H14 | 120.4° | 120.0° |
| C3 | C2 | C1 | C | 58.3° | 60.0° |
| C2 | C3 | C4 | H1 | 172.5° | 179.9° |
| C2 | C3 | C4 | H2 | 68.2° | 60.0° |
| C2 | C3 | H11 | H12 | 119.0° | 120.0° |
| C3 | C2 | H13 | H14 | 118.9° | 120.0° |
| C3 | C2 | C1 | H15 | 178.7° | 60.0° |
| C3 | C2 | C1 | H16 | 62.1° | 180.0° |
| C4 | C5 | N1 | C | 126.4° | 120.0° |
| C4 | C5 | N1 | H3 | 118.3° | 120.0° |
| C4 | C5 | C | H3 | 117.7° | 120.0° |
| C4 | C5 | N1 | C6 | 144.3° | 85.0° |
| C4 | C5 | C | C1 | 52.6° | 60.0° |
| C4 | C5 | C | N | 69.0° | 180.0° |
| C5 | C4 | H1 | H2 | 118.9° | 120.0° |
| C4 | C5 | N1 | H4 | 22.3° | 95.0° |
| C5 | C4 | C3 | H11 | 172.5° | 60.0° |
| C5 | C4 | C3 | H12 | 68.2° | 180.0° |
| C4 | C5 | C | H17 | 170.8° | 60.0° |
| N8 | C17 | C16 | H22 | 180.0° | 179.9° |
| N8 | C17 | C16 | N7 | 0.0° | 0.0° |
| C17 | N8 | N6 | N7 | 1.5° | 0.0° |
| C17 | N8 | N6 | C14 | 178.7° | 179.7° |
| N8 | C17 | C16 | H23 | 180.0° | 179.9° |
| C16 | C17 | N8 | N6 | 0.9° | 0.0° |
| C17 | C16 | N7 | H23 | 180.0° | 180.0° |
| C17 | C16 | N7 | N6 | 0.8° | 0.0° |
| C2 | C1 | C | C5 | 55.1° | 60.0° |
| C2 | C1 | C | H15 | 120.4° | 119.9° |
| C2 | C1 | C | H16 | 120.4° | 120.0° |
| C2 | C1 | C | N | 67.0° | 180.0° |
| C1 | C2 | C3 | H11 | 175.6° | 60.0° |
| C1 | C2 | C3 | H12 | 65.1° | 180.0° |
| C1 | C2 | H13 | H14 | 118.9° | 120.0° |
| C2 | C1 | H15 | H16 | 118.8° | 120.0° |
| C2 | C1 | C | H17 | 172.7° | 60.0° |
| N8 | N6 | N7 | C16 | 1.5° | 0.0° |
| N8 | N6 | N7 | C14 | 177.3° | 179.7° |
| N8 | N6 | C14 | C15 | 19.7° | 0.3° |
| N8 | N6 | C14 | C13 | 165.7° | 179.7° |
| N6 | N8 | C17 | H22 | 179.1° | 180.0° |
| C16 | N7 | N6 | C14 | 178.8° | 179.7° |
| N7 | C16 | C17 | H22 | 180.0° | 180.0° |
| N1 | C5 | C | H3 | 116.4° | 120.0° |
| C5 | N1 | C6 | H4 | 122.0° | 180.0° |
| N1 | C5 | C | C1 | 178.5° | 60.0° |
| N1 | C5 | C | N | 56.9° | 60.0° |
| C5 | N1 | C6 | N9 | 2.2° | 180.0° |
| C5 | N1 | C6 | N2 | 175.9° | 0.2° |
| N1 | C5 | C4 | H1 | 64.2° | 60.0° |
| N1 | C5 | C4 | H2 | 55.1° | 180.0° |
| N1 | C5 | C | H17 | 63.3° | 180.0° |
| C | C5 | N1 | C6 | 89.3° | 155.0° |
| C5 | C | C1 | N | 122.1° | 120.1° |
| C5 | C | C1 | H17 | 117.5° | 120.0° |
| C5 | C | N | H17 | 119.3° | 120.0° |
| C | C5 | C4 | H1 | 172.0° | 180.0° |
| C | C5 | C4 | H2 | 68.7° | 60.0° |
| C | C5 | N1 | H4 | 148.7° | 25.0° |
| C5 | C | C1 | H15 | 175.6° | 60.0° |
| C5 | C | C1 | H16 | 65.3° | 180.0° |
| C5 | C | N | H18 | 180.0° | 179.9° |
| C5 | C | N | H19 | 60.0° | 56.0° |
| N1 | C6 | N9 | N2 | 177.9° | 179.8° |
| N1 | C6 | N9 | C9 | 178.2° | 179.7° |
| N1 | C6 | N2 | N3 | 176.7° | 179.8° |
| C6 | N1 | C5 | H3 | 26.0° | 35.0° |
| N7 | N6 | C14 | C15 | 163.3° | 180.0° |
| N7 | N6 | C14 | C13 | 11.3° | 0.6° |
| N6 | N7 | C16 | H23 | 179.2° | 179.9° |
| N6 | C14 | C15 | C13 | 174.6° | 179.4° |
| N6 | C14 | C15 | C10 | 174.7° | 179.9° |
| N6 | C14 | C13 | C12 | 175.6° | 179.7° |
| N6 | C14 | C13 | H7 | 4.4° | 0.3° |
| N6 | C14 | C15 | H8 | 5.4° | 0.6° |
| C1 | C | N | H17 | 120.0° | 119.9° |
| C1 | C | C5 | H3 | 65.1° | 180.0° |
| C | C1 | C2 | H13 | 62.1° | 180.0° |
| C | C1 | C2 | H14 | 178.6° | 60.0° |
| C | C1 | H15 | H16 | 118.7° | 120.0° |
| C1 | C | N | H18 | 59.3° | 60.0° |
| C1 | C | N | H19 | 179.3° | 176.0° |
| N | C | C5 | H3 | 173.2° | 60.0° |
| N | C | C1 | H15 | 53.4° | 60.1° |
| N | C | C1 | H16 | 172.6° | 60.0° |
| C | N | H18 | H19 | 120.0° | 123.9° |
| N9 | C6 | N2 | N3 | 1.2° | 0.0° |
| C6 | N9 | C9 | N5 | 179.7° | 180.0° |
| C6 | N9 | C9 | C7 | 1.5° | 0.1° |
| N9 | C6 | N1 | H4 | 119.8° | 0.1° |
| N2 | C6 | N9 | C9 | 0.3° | 0.1° |
| C6 | N2 | N3 | C7 | 1.4° | 0.0° |
| N2 | C6 | N1 | H4 | 62.1° | 179.7° |
| C14 | C15 | C10 | H8 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.9° | 0.3° |
| C14 | C15 | C10 | N5 | 176.4° | 179.7° |
| C14 | C15 | C10 | C11 | 0.3° | 0.5° |
| C15 | C14 | C13 | H7 | 179.1° | 179.7° |
| C13 | C14 | C15 | C10 | 0.0° | 0.5° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.4° | 0.0° |
| C14 | C13 | C12 | H6 | 178.6° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| N9 | C9 | N5 | C7 | 178.2° | 179.9° |
| N9 | C9 | N5 | C10 | 5.0° | 7.1° |
| N9 | C9 | C7 | N3 | 1.4° | 0.1° |
| N9 | C9 | C7 | C8 | 177.5° | 180.0° |
| N9 | C9 | N5 | H21 | 175.0° | 172.9° |
| C15 | C10 | N5 | C9 | 8.3° | 146.7° |
| C15 | C10 | N5 | C11 | 176.8° | 179.8° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | H5 | 179.7° | 179.8° |
| C15 | C10 | N5 | H21 | 171.7° | 33.3° |
| N2 | N3 | C7 | C9 | 0.2° | 0.1° |
| N2 | N3 | C7 | C8 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 178.9° | 180.0° |
| C9 | N5 | C10 | H21 | 180.0° | 179.9° |
| C9 | N5 | C10 | C11 | 168.5° | 33.5° |
| N5 | C9 | C7 | N3 | 179.5° | 180.0° |
| N5 | C9 | C7 | C8 | 0.7° | 0.0° |
| C7 | C9 | N5 | C10 | 173.2° | 172.8° |
| C9 | C7 | N3 | C8 | 178.9° | 179.9° |
| C9 | C7 | C8 | N4 | 173.6° | 174.6° |
| C9 | C7 | C8 | O | 5.7° | 5.5° |
| C7 | C9 | N5 | H21 | 6.8° | 7.1° |
| N5 | C10 | C11 | C12 | 177.2° | 179.9° |
| N5 | C10 | C11 | H5 | 2.8° | 0.0° |
| N5 | C10 | C15 | H8 | 3.6° | 0.2° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 178.9° | 180.0° |
| C11 | C10 | C15 | H8 | 179.7° | 180.0° |
| C11 | C10 | N5 | H21 | 11.5° | 146.5° |
| N3 | C7 | C8 | N4 | 7.5° | 5.5° |
| N3 | C7 | C8 | O | 173.2° | 174.5° |
| C7 | C8 | N4 | O | 179.3° | 180.0° |
| C7 | C8 | N4 | H9 | 179.3° | 0.0° |
| C7 | C8 | N4 | H10 | 0.7° | 180.0° |
| C11 | C12 | C13 | H7 | 178.6° | 180.0° |
| C8 | N4 | H9 | H10 | 180.0° | 180.0° |
| O | C8 | N4 | H9 | 0.0° | 180.0° |
| O | C8 | N4 | H10 | 180.0° | 0.0° |
| H1 | C4 | C5 | H3 | 54.7° | 60.0° |
| H1 | C4 | C3 | H11 | 67.1° | 60.0° |
| H1 | C4 | C3 | H12 | 52.2° | 60.0° |
| H2 | C4 | C5 | H3 | 173.9° | 60.0° |
| H2 | C4 | C3 | H11 | 52.1° | 180.0° |
| H2 | C4 | C3 | H12 | 171.4° | 60.0° |
| H3 | C5 | N1 | H4 | 96.0° | 145.0° |
| H3 | C5 | C | H17 | 53.0° | 60.1° |
| H5 | C11 | C12 | H6 | 1.1° | 0.1° |
| H6 | C12 | C13 | H7 | 1.4° | 0.0° |
| H11 | C3 | C2 | H13 | 55.2° | 60.0° |
| H11 | C3 | C2 | H14 | 64.0° | 180.0° |
| H12 | C3 | C2 | H13 | 174.5° | 60.0° |
| H12 | C3 | C2 | H14 | 55.3° | 60.0° |
| H13 | C2 | C1 | H15 | 58.3° | 60.0° |
| H13 | C2 | C1 | H16 | 177.5° | 60.0° |
| H14 | C2 | C1 | H15 | 61.0° | 179.9° |
| H14 | C2 | C1 | H16 | 58.3° | 60.1° |
| H15 | C1 | C | H17 | 66.9° | 180.0° |
| H16 | C1 | C | H17 | 52.3° | 60.0° |
| H17 | C | N | H18 | 60.7° | 59.9° |
| H17 | C | N | H19 | 59.3° | 64.0° |
| H22 | C17 | C16 | H23 | 0.0° | 0.0° |
