4PV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| N2 | C5 | doub | 1.28Å | 1.29Å | |
| N2 | C6 | sing | 1.36Å | 1.41Å | |
| C5 | C17 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.41Å | 1.42Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.40Å | 1.41Å | |
| C8 | F | sing | 1.35Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 110.7° | 111.0° |
| C | N | C4 | 110.8° | 111.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| C1 | N | C4 | 109.9° | 111.3° |
| N | C1 | C2 | 110.9° | 109.3° |
| N | C1 | H1 | 109.1° | 109.5° |
| N | C1 | H2 | 109.1° | 109.6° |
| N | C4 | C3 | 111.0° | 109.3° |
| N | C4 | H10 | 109.1° | 109.5° |
| N | C4 | H11 | 109.1° | 109.5° |
| C1 | C2 | N1 | 110.1° | 108.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.6° |
| C1 | C2 | H4 | 109.3° | 109.6° |
| C4 | C3 | N1 | 109.8° | 108.5° |
| C4 | C3 | H5 | 109.4° | 109.7° |
| C4 | C3 | H6 | 109.4° | 109.8° |
| C3 | C4 | H10 | 109.1° | 109.5° |
| C3 | C4 | H11 | 109.1° | 109.5° |
| C2 | N1 | C3 | 111.2° | 118.2° |
| C2 | N1 | C5 | 119.2° | 120.9° |
| N1 | C2 | H3 | 109.3° | 109.6° |
| N1 | C2 | H4 | 109.3° | 109.7° |
| C3 | N1 | C5 | 125.7° | 120.9° |
| N1 | C3 | H5 | 109.4° | 109.7° |
| N1 | C3 | H6 | 109.4° | 109.6° |
| N1 | C5 | N2 | 118.1° | 116.8° |
| N1 | C5 | C17 | 115.9° | 116.8° |
| C5 | N2 | C6 | 124.4° | 127.8° |
| N2 | C5 | C17 | 125.9° | 126.4° |
| N2 | C6 | C7 | 116.3° | 119.0° |
| N2 | C6 | C11 | 124.6° | 121.7° |
| C5 | C17 | C16 | 120.9° | 120.0° |
| C5 | C17 | C12 | 119.9° | 120.7° |
| C7 | C6 | C11 | 119.0° | 119.3° |
| C6 | C7 | C8 | 118.6° | 120.2° |
| C6 | C7 | H19 | 120.7° | 119.9° |
| C6 | C11 | N3 | 120.2° | 120.7° |
| C6 | C11 | C10 | 120.2° | 120.0° |
| C7 | C8 | F | 118.0° | 119.9° |
| C7 | C8 | C9 | 123.6° | 120.2° |
| C8 | C7 | H19 | 120.7° | 119.9° |
| C16 | C17 | C12 | 119.2° | 119.3° |
| C17 | C16 | C15 | 118.5° | 120.0° |
| C17 | C16 | H9 | 120.7° | 120.0° |
| C17 | C12 | N3 | 121.3° | 119.7° |
| C17 | C12 | C13 | 119.7° | 120.1° |
| C16 | C15 | F1 | 117.9° | 119.8° |
| C16 | C15 | C14 | 123.7° | 120.4° |
| C15 | C16 | H9 | 120.7° | 120.0° |
| N3 | C11 | C10 | 119.6° | 119.3° |
| C11 | N3 | C12 | 115.2° | 118.7° |
| C11 | N3 | H16 | 122.4° | 120.6° |
| C11 | C10 | C9 | 120.3° | 120.3° |
| C11 | C10 | H17 | 119.9° | 119.9° |
| N3 | C12 | C13 | 118.9° | 120.3° |
| C12 | N3 | H16 | 122.4° | 120.7° |
| F | C8 | C9 | 118.4° | 119.9° |
| C8 | C9 | C10 | 118.3° | 120.1° |
| C8 | C9 | H18 | 120.8° | 119.9° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C12 | C13 | H7 | 119.6° | 120.0° |
| F1 | C15 | C14 | 118.5° | 119.8° |
| C15 | C14 | C13 | 118.2° | 120.2° |
| C15 | C14 | H8 | 120.9° | 119.9° |
| C9 | C10 | H17 | 119.9° | 119.9° |
| C10 | C9 | H18 | 120.8° | 120.0° |
| C14 | C13 | H7 | 119.7° | 120.0° |
| C13 | C14 | H8 | 120.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.8° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H10 | C4 | H11 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C4 | 122.8° | 124.1° |
| C | N | C1 | C2 | 179.0° | 172.8° |
| C | N | C4 | C3 | 178.9° | 172.8° |
| C | N | C1 | H1 | 60.8° | 52.8° |
| C | N | C1 | H2 | 58.8° | 67.3° |
| C | N | C4 | H10 | 58.7° | 67.2° |
| C | N | C4 | H11 | 60.8° | 52.8° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C1 | C2 | H1 | 120.2° | 119.9° |
| N | C1 | C2 | H2 | 120.2° | 120.0° |
| C1 | N | C4 | C3 | 58.4° | 63.1° |
| N | C1 | C2 | N1 | 57.3° | 53.9° |
| N | C1 | H1 | H2 | 119.3° | 120.1° |
| N | C1 | C2 | H3 | 177.4° | 173.6° |
| N | C1 | C2 | H4 | 62.8° | 65.9° |
| C1 | N | C4 | H10 | 178.6° | 56.8° |
| C1 | N | C4 | H11 | 61.8° | 176.9° |
| C1 | N | C | H13 | 180.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 180.0° |
| C1 | N | C | H15 | 60.0° | 60.0° |
| C4 | N | C1 | C2 | 58.2° | 63.1° |
| N | C4 | C3 | H10 | 120.2° | 120.0° |
| N | C4 | C3 | H11 | 120.2° | 120.0° |
| N | C4 | C3 | N1 | 57.4° | 53.8° |
| C4 | N | C1 | H1 | 62.0° | 176.9° |
| C4 | N | C1 | H2 | 178.5° | 56.8° |
| N | C4 | C3 | H5 | 62.6° | 173.6° |
| N | C4 | C3 | H6 | 177.5° | 66.0° |
| N | C4 | H10 | H11 | 119.3° | 120.1° |
| C4 | N | C | H13 | 57.7° | 64.2° |
| C4 | N | C | H14 | 177.8° | 55.7° |
| C4 | N | C | H15 | 62.3° | 175.7° |
| C1 | C2 | N1 | H3 | 120.1° | 119.7° |
| C1 | C2 | N1 | H4 | 120.1° | 119.7° |
| C1 | C2 | N1 | C3 | 56.5° | 51.2° |
| C1 | C2 | N1 | C5 | 144.3° | 128.8° |
| C2 | C1 | H1 | H2 | 119.4° | 120.1° |
| C1 | C2 | H3 | H4 | 119.7° | 120.5° |
| C4 | C3 | N1 | C2 | 56.5° | 51.2° |
| C4 | C3 | N1 | H5 | 120.0° | 119.8° |
| C4 | C3 | N1 | H6 | 120.0° | 119.9° |
| C4 | C3 | N1 | C5 | 146.0° | 128.8° |
| C4 | C3 | H5 | H6 | 119.8° | 120.6° |
| C3 | C4 | H10 | H11 | 119.3° | 120.1° |
| C2 | N1 | C3 | C5 | 157.5° | 180.0° |
| C2 | N1 | C5 | N2 | 11.8° | 7.0° |
| C2 | N1 | C5 | C17 | 172.8° | 172.9° |
| N1 | C2 | C1 | H1 | 62.9° | 173.8° |
| N1 | C2 | C1 | H2 | 177.5° | 66.1° |
| N1 | C2 | H3 | H4 | 119.7° | 120.5° |
| C2 | N1 | C3 | H5 | 63.5° | 170.9° |
| C2 | N1 | C3 | H6 | 176.5° | 68.8° |
| C3 | N1 | C5 | N2 | 144.1° | 172.9° |
| C3 | N1 | C5 | C17 | 31.3° | 7.1° |
| C3 | N1 | C2 | H3 | 176.6° | 170.9° |
| C3 | N1 | C2 | H4 | 63.5° | 68.5° |
| N1 | C3 | H5 | H6 | 119.9° | 120.3° |
| N1 | C3 | C4 | H10 | 177.7° | 66.2° |
| N1 | C3 | C4 | H11 | 62.8° | 173.8° |
| N1 | C5 | N2 | C17 | 174.9° | 180.0° |
| N1 | C5 | N2 | C6 | 169.5° | 178.6° |
| N1 | C5 | C17 | C16 | 49.2° | 38.0° |
| N1 | C5 | C17 | C12 | 130.1° | 140.4° |
| C5 | N1 | C2 | H3 | 24.2° | 9.1° |
| C5 | N1 | C2 | H4 | 95.6° | 111.5° |
| C5 | N1 | C3 | H5 | 94.0° | 9.0° |
| C5 | N1 | C3 | H6 | 26.0° | 111.3° |
| C5 | N2 | C6 | C7 | 144.4° | 141.6° |
| C5 | N2 | C6 | C11 | 39.8° | 41.1° |
| N2 | C5 | C17 | C16 | 135.8° | 142.0° |
| N2 | C5 | C17 | C12 | 44.9° | 39.6° |
| C6 | N2 | C5 | C17 | 5.4° | 1.4° |
| N2 | C6 | C7 | C11 | 176.1° | 177.4° |
| N2 | C6 | C7 | C8 | 175.2° | 175.7° |
| N2 | C6 | C11 | N3 | 7.0° | 5.3° |
| N2 | C6 | C11 | C10 | 174.3° | 175.1° |
| N2 | C6 | C7 | H19 | 4.8° | 4.1° |
| C5 | C17 | C16 | C12 | 179.3° | 178.4° |
| C5 | C17 | C16 | C15 | 177.3° | 177.3° |
| C5 | C17 | C12 | N3 | 4.7° | 5.1° |
| C5 | C17 | C12 | C13 | 177.3° | 176.7° |
| C5 | C17 | C16 | H9 | 2.7° | 2.8° |
| C6 | C7 | C8 | H19 | 180.0° | 179.9° |
| C7 | C6 | C11 | N3 | 177.3° | 177.3° |
| C7 | C6 | C11 | C10 | 1.4° | 2.3° |
| C6 | C7 | C8 | F | 178.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C11 | C6 | C7 | C8 | 0.9° | 1.7° |
| C6 | C11 | N3 | C10 | 178.7° | 179.6° |
| C6 | C11 | N3 | C12 | 59.7° | 60.2° |
| C6 | C11 | C10 | C9 | 0.9° | 1.4° |
| C6 | C11 | N3 | H16 | 120.3° | 119.8° |
| C6 | C11 | C10 | H17 | 179.1° | 178.6° |
| C11 | C6 | C7 | H19 | 179.1° | 178.5° |
| C7 | C8 | F | C9 | 178.6° | 179.8° |
| C7 | C8 | C9 | C10 | 0.8° | 0.7° |
| C7 | C8 | C9 | H18 | 179.2° | 179.3° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C12 | N3 | 176.0° | 176.5° |
| C16 | C17 | C12 | C13 | 2.1° | 1.8° |
| C17 | C16 | C15 | F1 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C12 | C17 | C16 | C15 | 2.0° | 1.2° |
| C17 | C12 | N3 | C11 | 60.8° | 58.5° |
| C17 | C12 | N3 | C13 | 178.1° | 178.2° |
| C17 | C12 | C13 | C14 | 0.6° | 1.1° |
| C17 | C12 | C13 | H7 | 179.4° | 178.8° |
| C12 | C17 | C16 | H9 | 178.0° | 178.8° |
| C17 | C12 | N3 | H16 | 119.2° | 121.4° |
| C16 | C15 | F1 | C14 | 179.6° | 180.0° |
| C16 | C15 | C14 | C13 | 0.9° | 0.7° |
| C16 | C15 | C14 | H8 | 179.1° | 179.4° |
| C11 | N3 | C12 | H16 | 180.0° | 179.9° |
| C11 | N3 | C12 | C13 | 117.3° | 119.7° |
| N3 | C11 | C10 | C9 | 177.8° | 178.2° |
| N3 | C11 | C10 | H17 | 2.1° | 1.8° |
| C10 | C11 | N3 | C12 | 119.0° | 119.5° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H17 | 180.0° | 180.0° |
| C10 | C11 | N3 | H16 | 61.0° | 60.6° |
| C11 | C10 | C9 | H18 | 179.8° | 179.9° |
| N3 | C12 | C13 | C14 | 177.5° | 177.1° |
| N3 | C12 | C13 | H7 | 2.5° | 3.0° |
| F | C8 | C9 | C10 | 177.7° | 179.1° |
| F | C8 | C9 | H18 | 2.3° | 0.9° |
| F | C8 | C7 | H19 | 1.7° | 0.1° |
| C8 | C9 | C10 | H18 | 180.0° | 179.9° |
| C8 | C9 | C10 | H17 | 179.8° | 179.9° |
| C9 | C8 | C7 | H19 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.8° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | H8 | 179.2° | 180.0° |
| C13 | C12 | N3 | H16 | 62.7° | 60.3° |
| F1 | C15 | C14 | C13 | 178.6° | 179.3° |
| F1 | C15 | C14 | H8 | 1.4° | 0.6° |
| F1 | C15 | C16 | H9 | 0.1° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H7 | 179.2° | 180.0° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| H1 | C1 | C2 | H3 | 57.2° | 66.5° |
| H1 | C1 | C2 | H4 | 177.0° | 54.0° |
| H2 | C1 | C2 | H3 | 62.4° | 53.6° |
| H2 | C1 | C2 | H4 | 57.4° | 174.1° |
| H5 | C3 | C4 | H10 | 57.6° | 53.6° |
| H5 | C3 | C4 | H11 | 177.1° | 66.4° |
| H6 | C3 | C4 | H10 | 62.3° | 174.0° |
| H6 | C3 | C4 | H11 | 57.2° | 54.0° |
| H7 | C13 | C14 | H8 | 0.9° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H17 | C10 | C9 | H18 | 0.2° | 0.1° |
