3NV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C6 | N1 | sing | 1.40Å | 1.39Å | |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| CL1 | C11 | sing | 1.74Å | 1.71Å | |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N2 | C3 | sing | 1.47Å | 1.49Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C9 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C19 | N4 | sing | 1.39Å | 1.37Å | |
| N4 | C9 | sing | 1.39Å | 1.34Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | N6 | sing | 1.40Å | 1.34Å | Aromatic |
| N5 | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| N6 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| N7 | C19 | sing | 1.33Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | N8 | sing | 1.33Å | 1.37Å | Aromatic |
| N8 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C16 | sing | 1.48Å | 1.51Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.8° | 109.4° |
| N1 | C1 | H1 | 108.4° | 109.5° |
| N1 | C1 | H1A | 108.4° | 109.5° |
| C1 | N1 | C6 | 124.0° | 111.0° |
| C1 | N1 | C4 | 111.8° | 110.9° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C2 | C1 | H1A | 108.3° | 109.5° |
| C1 | C2 | N2 | 109.9° | 109.4° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H2A | 109.3° | 109.5° |
| H1 | C1 | H1A | 110.6° | 109.5° |
| C6 | N1 | C4 | 124.3° | 111.0° |
| N1 | C6 | C5 | 122.6° | 120.4° |
| N1 | C6 | C7 | 122.4° | 120.4° |
| N1 | C4 | C3 | 115.0° | 109.4° |
| N1 | C4 | H4 | 107.7° | 109.6° |
| N1 | C4 | H4A | 107.7° | 109.5° |
| CL1 | C11 | N5 | 118.8° | 126.3° |
| CL1 | C11 | C10 | 131.4° | 126.2° |
| N2 | C2 | H2 | 109.3° | 109.5° |
| N2 | C2 | H2A | 109.3° | 109.5° |
| C2 | N2 | C3 | 108.3° | 110.9° |
| C2 | N2 | HN2 | 109.9° | 111.0° |
| H2 | C2 | H2A | 109.6° | 109.5° |
| C3 | N2 | HN2 | 109.9° | 111.0° |
| N2 | C3 | C4 | 112.1° | 109.3° |
| N2 | C3 | H3 | 108.6° | 109.5° |
| N2 | C3 | H3A | 108.6° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| C4 | C3 | H3A | 108.6° | 109.5° |
| C3 | C4 | H4 | 107.7° | 109.5° |
| C3 | C4 | H4A | 107.7° | 109.4° |
| H3 | C3 | H3A | 110.3° | 109.5° |
| C9 | N3 | C5 | 119.6° | 121.7° |
| N3 | C9 | N4 | 114.3° | 119.6° |
| N3 | C9 | C8 | 121.2° | 120.8° |
| N3 | C5 | C6 | 124.2° | 120.8° |
| N3 | C5 | H5 | 117.9° | 119.6° |
| H4 | C4 | H4A | 111.1° | 109.5° |
| C19 | N4 | C9 | 134.5° | 120.0° |
| C19 | N4 | HN4 | 112.8° | 119.9° |
| N4 | C19 | N7 | 115.4° | 119.1° |
| N4 | C19 | N8 | 119.6° | 119.2° |
| C9 | N4 | HN4 | 112.8° | 120.0° |
| N4 | C9 | C8 | 124.4° | 119.6° |
| C6 | C5 | H5 | 117.9° | 119.6° |
| C5 | C6 | C7 | 115.0° | 119.2° |
| N6 | N5 | C11 | 111.6° | 108.3° |
| N5 | N6 | C12 | 105.4° | 108.9° |
| N6 | N5 | HN5 | 124.2° | 125.8° |
| N5 | C11 | C10 | 109.7° | 107.5° |
| C11 | N5 | HN5 | 124.2° | 125.9° |
| C6 | C7 | C8 | 120.9° | 118.4° |
| C6 | C7 | H7 | 119.6° | 120.8° |
| N6 | C12 | C10 | 111.9° | 108.1° |
| N6 | C12 | C13 | 116.4° | 126.0° |
| C8 | C7 | H7 | 119.6° | 120.8° |
| C7 | C8 | C9 | 119.1° | 119.2° |
| C7 | C8 | H8 | 120.4° | 120.4° |
| C18 | N7 | C19 | 116.8° | 121.0° |
| N7 | C18 | C17 | 123.4° | 119.3° |
| N7 | C18 | H18 | 118.3° | 120.4° |
| N7 | C19 | N8 | 125.0° | 121.7° |
| C9 | C8 | H8 | 120.4° | 120.4° |
| C16 | N8 | C19 | 119.6° | 120.5° |
| N8 | C16 | C10 | 117.0° | 120.5° |
| N8 | C16 | C17 | 118.8° | 119.0° |
| C11 | C10 | C12 | 101.2° | 107.2° |
| C11 | C10 | C16 | 129.2° | 126.4° |
| C12 | C10 | C16 | 129.5° | 126.4° |
| C10 | C12 | C13 | 131.7° | 125.9° |
| C10 | C16 | C17 | 124.2° | 120.5° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | C15 | 110.1° | 109.5° |
| C12 | C13 | H13 | 108.6° | 109.5° |
| C14 | C13 | C15 | 110.9° | 109.5° |
| C14 | C13 | H13 | 107.6° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | H13 | 108.6° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.4° | 109.4° |
| C13 | C15 | H15B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C16 | C17 | C18 | 116.4° | 118.4° |
| C16 | C17 | H17 | 121.8° | 120.8° |
| C18 | C17 | H17 | 121.8° | 120.8° |
| C17 | C18 | H18 | 118.3° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 120.0° | 119.9° |
| N1 | C1 | C2 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1A | 118.7° | 120.1° |
| C1 | N1 | C6 | C4 | 178.7° | 123.9° |
| N1 | C1 | C2 | N2 | 59.3° | 58.4° |
| N1 | C1 | C2 | H2 | 60.7° | 178.3° |
| N1 | C1 | C2 | H2A | 179.3° | 61.6° |
| C1 | N1 | C4 | C3 | 42.6° | 59.3° |
| C1 | N1 | C4 | H4 | 77.4° | 179.3° |
| C1 | N1 | C4 | H4A | 162.7° | 60.6° |
| C1 | N1 | C6 | C5 | 179.5° | 0.0° |
| C1 | N1 | C6 | C7 | 1.4° | 180.0° |
| C2 | C1 | H1 | H1A | 118.6° | 120.0° |
| C2 | C1 | N1 | C6 | 133.7° | 176.8° |
| C2 | C1 | N1 | C4 | 47.5° | 59.3° |
| C1 | C2 | N2 | H2 | 120.0° | 120.0° |
| C1 | C2 | N2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.8° | 120.1° |
| C1 | C2 | N2 | C3 | 63.2° | 59.3° |
| C1 | C2 | N2 | HN2 | 176.8° | 64.5° |
| H1 | C1 | N1 | C6 | 13.7° | 63.2° |
| H1 | C1 | N1 | C4 | 167.5° | 60.7° |
| H1 | C1 | C2 | N2 | 179.3° | 61.6° |
| H1 | C1 | C2 | H2 | 59.3° | 58.4° |
| H1 | C1 | C2 | H2A | 60.7° | 178.4° |
| H1A | C1 | N1 | C6 | 106.3° | 56.8° |
| H1A | C1 | N1 | C4 | 72.5° | 179.3° |
| H1A | C1 | C2 | N2 | 60.7° | 178.4° |
| H1A | C1 | C2 | H2 | 179.3° | 61.6° |
| H1A | C1 | C2 | H2A | 59.3° | 58.4° |
| C6 | N1 | C4 | C3 | 138.6° | 176.8° |
| N1 | C6 | C5 | N3 | 179.7° | 180.0° |
| C6 | N1 | C4 | H4 | 101.4° | 56.8° |
| C6 | N1 | C4 | H4A | 18.5° | 63.3° |
| N1 | C6 | C5 | C7 | 178.2° | 180.0° |
| N1 | C6 | C5 | H5 | 0.3° | 0.0° |
| N1 | C6 | C7 | C8 | 179.8° | 180.0° |
| N1 | C6 | C7 | H7 | 0.1° | 0.0° |
| N1 | C4 | C3 | N2 | 48.9° | 58.4° |
| N1 | C4 | C3 | H4 | 120.0° | 120.0° |
| N1 | C4 | C3 | H4A | 120.0° | 120.0° |
| N1 | C4 | C3 | H3 | 71.1° | 178.3° |
| N1 | C4 | C3 | H3A | 168.9° | 61.6° |
| N1 | C4 | H4 | H4A | 117.7° | 120.1° |
| C4 | N1 | C6 | C5 | 1.9° | 123.8° |
| C4 | N1 | C6 | C7 | 179.9° | 56.2° |
| CL1 | C11 | N5 | N6 | 179.3° | 180.0° |
| CL1 | C11 | N5 | C10 | 178.8° | 180.0° |
| CL1 | C11 | C10 | C12 | 179.4° | 180.0° |
| CL1 | C11 | C10 | C16 | 1.8° | 0.0° |
| CL1 | C11 | N5 | HN5 | 0.7° | 0.2° |
| N2 | C2 | H2 | H2A | 119.9° | 120.0° |
| C2 | N2 | C3 | HN2 | 120.0° | 123.8° |
| C2 | N2 | C3 | C4 | 58.4° | 59.3° |
| C2 | N2 | C3 | H3 | 61.6° | 179.3° |
| C2 | N2 | C3 | H3A | 178.4° | 60.7° |
| H2 | C2 | N2 | C3 | 56.7° | 179.3° |
| H2 | C2 | N2 | HN2 | 63.3° | 55.5° |
| H2A | C2 | N2 | C3 | 176.8° | 60.7° |
| H2A | C2 | N2 | HN2 | 56.8° | 175.5° |
| N2 | C3 | C4 | H3 | 120.0° | 120.0° |
| N2 | C3 | C4 | H3A | 120.0° | 120.0° |
| N2 | C3 | H3 | H3A | 118.9° | 120.1° |
| N2 | C3 | C4 | H4 | 71.1° | 178.4° |
| N2 | C3 | C4 | H4A | 168.9° | 61.6° |
| HN2 | N2 | C3 | C4 | 178.4° | 64.6° |
| HN2 | N2 | C3 | H3 | 58.3° | 55.4° |
| HN2 | N2 | C3 | H3A | 61.6° | 175.5° |
| C4 | C3 | H3 | H3A | 118.9° | 120.1° |
| C3 | C4 | H4 | H4A | 117.8° | 120.0° |
| H3 | C3 | C4 | H4 | 168.9° | 61.6° |
| H3 | C3 | C4 | H4A | 48.9° | 58.4° |
| H3A | C3 | C4 | H4 | 48.9° | 58.5° |
| H3A | C3 | C4 | H4A | 71.1° | 178.4° |
| N3 | C9 | N4 | C19 | 127.8° | 5.3° |
| N3 | C9 | N4 | C8 | 178.9° | 180.0° |
| N3 | C9 | N4 | HN4 | 52.2° | 174.6° |
| C9 | N3 | C5 | C6 | 1.6° | 0.0° |
| C9 | N3 | C5 | H5 | 178.4° | 180.0° |
| N3 | C9 | C8 | C7 | 0.9° | 0.0° |
| N3 | C9 | C8 | H8 | 179.1° | 180.0° |
| C5 | N3 | C9 | N4 | 179.9° | 180.0° |
| N3 | C5 | C6 | H5 | 180.0° | 180.0° |
| N3 | C5 | C6 | C7 | 2.1° | 0.0° |
| C5 | N3 | C9 | C8 | 0.9° | 0.0° |
| C19 | N4 | C9 | HN4 | 180.0° | 180.0° |
| N4 | C19 | N7 | C18 | 179.9° | 180.0° |
| N4 | C19 | N7 | N8 | 177.3° | 180.0° |
| C19 | N4 | C9 | C8 | 51.1° | 174.7° |
| N4 | C19 | N8 | C16 | 179.7° | 180.0° |
| N4 | C9 | C8 | C7 | 179.7° | 180.0° |
| C9 | N4 | C19 | N7 | 179.6° | 5.2° |
| N4 | C9 | C8 | H8 | 0.2° | 0.0° |
| C9 | N4 | C19 | N8 | 2.2° | 174.9° |
| HN4 | N4 | C19 | N7 | 0.3° | 174.8° |
| HN4 | N4 | C9 | C8 | 128.9° | 5.4° |
| HN4 | N4 | C19 | N8 | 177.8° | 5.2° |
| C5 | C6 | C7 | C8 | 2.0° | 0.0° |
| C5 | C6 | C7 | H7 | 178.0° | 180.0° |
| H5 | C5 | C6 | C7 | 177.9° | 180.0° |
| N6 | N5 | C11 | HN5 | 180.0° | 179.8° |
| N6 | N5 | C11 | C10 | 0.5° | 0.0° |
| N5 | N6 | C12 | C10 | 0.5° | 0.1° |
| N5 | N6 | C12 | C13 | 179.4° | 180.0° |
| C11 | N5 | N6 | C12 | 0.0° | 0.1° |
| N5 | C11 | C10 | C12 | 0.8° | 0.0° |
| N5 | C11 | C10 | C16 | 179.6° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C6 | C7 | C8 | H8 | 178.5° | 180.0° |
| N6 | C12 | C10 | C11 | 0.8° | 0.1° |
| N6 | C12 | C10 | C13 | 178.6° | 180.0° |
| N6 | C12 | C10 | C16 | 179.6° | 180.0° |
| N6 | C12 | C13 | C14 | 82.9° | 59.9° |
| N6 | C12 | C13 | C15 | 40.3° | 60.0° |
| N6 | C12 | C13 | H13 | 159.0° | 180.0° |
| C12 | N6 | N5 | HN5 | 180.0° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 178.6° | 180.0° |
| H7 | C7 | C8 | H8 | 1.5° | 0.0° |
| C18 | N7 | C19 | N8 | 2.5° | 0.0° |
| N7 | C18 | C17 | C16 | 1.4° | 0.1° |
| N7 | C18 | C17 | H18 | 180.0° | 179.9° |
| N7 | C18 | C17 | H17 | 178.5° | 180.0° |
| N7 | C19 | N8 | C16 | 2.5° | 0.0° |
| C19 | N7 | C18 | C17 | 2.0° | 0.0° |
| C19 | N7 | C18 | H18 | 178.0° | 179.9° |
| N8 | C16 | C10 | C11 | 158.7° | 132.8° |
| N8 | C16 | C10 | C12 | 22.8° | 47.3° |
| N8 | C16 | C10 | C17 | 179.3° | 179.9° |
| N8 | C16 | C17 | C18 | 1.2° | 0.1° |
| N8 | C16 | C17 | H17 | 178.7° | 180.0° |
| C19 | N8 | C16 | C10 | 178.9° | 179.9° |
| C19 | N8 | C16 | C17 | 1.7° | 0.0° |
| C11 | C10 | C12 | C16 | 178.8° | 179.9° |
| C11 | C10 | C12 | C13 | 179.5° | 180.0° |
| C11 | C10 | C16 | C17 | 22.0° | 47.1° |
| C10 | C11 | N5 | HN5 | 179.5° | 179.8° |
| C10 | C12 | C13 | C14 | 98.5° | 120.0° |
| C10 | C12 | C13 | C15 | 138.3° | 120.0° |
| C10 | C12 | C13 | H13 | 19.5° | 0.0° |
| C12 | C10 | C16 | C17 | 156.5° | 132.8° |
| C16 | C10 | C12 | C13 | 1.8° | 0.1° |
| C10 | C16 | C17 | C18 | 179.5° | 180.0° |
| C10 | C16 | C17 | H17 | 0.6° | 0.1° |
| C12 | C13 | C14 | C15 | 122.7° | 120.0° |
| C12 | C13 | C14 | H13 | 118.6° | 120.0° |
| C12 | C13 | C15 | H13 | 118.7° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 60.0° |
| C12 | C13 | C14 | H14A | 60.0° | 179.9° |
| C12 | C13 | C14 | H14B | 60.0° | 60.0° |
| C12 | C13 | C15 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15A | 60.0° | 60.0° |
| C12 | C13 | C15 | H15B | 60.0° | 180.0° |
| C14 | C13 | C15 | H13 | 118.1° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 56.8° | 60.0° |
| C14 | C13 | C15 | H15A | 63.2° | 180.0° |
| C14 | C13 | C15 | H15B | 176.8° | 60.0° |
| C15 | C13 | C14 | H14 | 57.3° | 60.0° |
| C15 | C13 | C14 | H14A | 177.3° | 60.0° |
| C15 | C13 | C14 | H14B | 62.7° | 180.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.0° |
| C13 | C15 | H15A | H15B | 120.0° | 119.9° |
| H13 | C13 | C14 | H14 | 61.4° | 180.0° |
| H13 | C13 | C14 | H14A | 58.6° | 60.0° |
| H13 | C13 | C14 | H14B | 178.6° | 60.0° |
| H13 | C13 | C15 | H15 | 61.3° | 180.0° |
| H13 | C13 | C15 | H15A | 178.7° | 60.0° |
| H13 | C13 | C15 | H15B | 58.7° | 60.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 178.5° | 180.0° |
| H17 | C17 | C18 | H18 | 1.5° | 0.2° |
