J3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | doub | 1.32Å | 1.34Å | Aromatic |
| C | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| N | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.47Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| C2 | C4 | sing | 1.46Å | 1.50Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| O | C11 | doub | 1.21Å | 1.22Å | |
| C6 | N2 | sing | 1.46Å | 1.49Å | |
| C6 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | N3 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | N5 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | C9 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.47Å | Aromatic |
| C17 | N6 | doub | 1.31Å | 1.34Å | Aromatic |
| C19 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 123.5° | 122.7° |
| C | N | C3 | 121.9° | 121.1° |
| N | C | H8 | 118.2° | 118.6° |
| C | N1 | C1 | 121.0° | 120.7° |
| N1 | C | H8 | 118.3° | 118.6° |
| N | C3 | N4 | 119.8° | 120.8° |
| N | C3 | C2 | 118.2° | 118.4° |
| N1 | C1 | C2 | 119.2° | 118.6° |
| N1 | C1 | N2 | 134.7° | 134.5° |
| N4 | C3 | C2 | 122.0° | 120.8° |
| C3 | N4 | H21 | 109.5° | 120.0° |
| C3 | N4 | H22 | 109.4° | 120.0° |
| C3 | C2 | C1 | 116.3° | 118.6° |
| C3 | C2 | C4 | 137.9° | 135.1° |
| C2 | C1 | N2 | 106.1° | 106.9° |
| C1 | C2 | C4 | 105.8° | 106.4° |
| C1 | N2 | C6 | 132.8° | 125.3° |
| C1 | N2 | N3 | 112.5° | 109.4° |
| C2 | C4 | N3 | 106.2° | 107.4° |
| C2 | C4 | C5 | 130.2° | 126.3° |
| C6 | C7 | C8 | 112.6° | 109.5° |
| C7 | C6 | N2 | 107.8° | 109.5° |
| C7 | C6 | C10 | 110.1° | 109.3° |
| C7 | C6 | H14 | 109.1° | 109.5° |
| C6 | C7 | H15 | 108.7° | 109.4° |
| C6 | C7 | H16 | 108.7° | 109.4° |
| C7 | C8 | C9 | 110.3° | 109.3° |
| C8 | C7 | H15 | 108.7° | 109.5° |
| C8 | C7 | H16 | 108.7° | 109.5° |
| C7 | C8 | H17 | 109.3° | 109.5° |
| C7 | C8 | H18 | 109.2° | 109.5° |
| O | C11 | N5 | 122.2° | 120.0° |
| O | C11 | C12 | 119.3° | 120.0° |
| N2 | C6 | C10 | 111.2° | 109.5° |
| C6 | N2 | N3 | 114.7° | 125.3° |
| N2 | C6 | H14 | 109.6° | 109.5° |
| C6 | C10 | N5 | 103.7° | 108.9° |
| C6 | C10 | H9 | 110.9° | 109.5° |
| C6 | C10 | H10 | 110.9° | 109.6° |
| C10 | C6 | H14 | 109.1° | 109.5° |
| N2 | N3 | C4 | 109.5° | 109.9° |
| C8 | C9 | N5 | 102.5° | 108.9° |
| C9 | C8 | H17 | 109.3° | 109.5° |
| C9 | C8 | H18 | 109.3° | 109.5° |
| C8 | C9 | H19 | 111.2° | 109.6° |
| C8 | C9 | H20 | 111.2° | 109.6° |
| N5 | C11 | C12 | 118.5° | 120.0° |
| C11 | N5 | C10 | 125.0° | 120.6° |
| C11 | N5 | C9 | 121.4° | 120.6° |
| C11 | C12 | C13 | 108.1° | 109.5° |
| C11 | C12 | H11 | 109.8° | 109.4° |
| C11 | C12 | H12 | 109.8° | 109.5° |
| N3 | C4 | C5 | 123.6° | 126.3° |
| C4 | C5 | C14 | 120.9° | 120.5° |
| C4 | C5 | C17 | 118.5° | 120.4° |
| C10 | N5 | C9 | 113.7° | 118.7° |
| N5 | C10 | H9 | 110.9° | 109.6° |
| N5 | C10 | H10 | 110.9° | 109.6° |
| N5 | C9 | H19 | 111.2° | 109.5° |
| N5 | C9 | H20 | 111.2° | 109.7° |
| C12 | C13 | H1 | 109.5° | 109.4° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C13 | C12 | H11 | 109.8° | 109.5° |
| C13 | C12 | H12 | 109.8° | 109.5° |
| C5 | C14 | C15 | 117.7° | 118.0° |
| C14 | C5 | C17 | 120.6° | 119.1° |
| C5 | C14 | H13 | 121.1° | 121.0° |
| C14 | C15 | C18 | 130.3° | 134.2° |
| C14 | C15 | C16 | 119.5° | 119.6° |
| C15 | C14 | H13 | 121.2° | 121.0° |
| C5 | C17 | N6 | 122.7° | 121.4° |
| C5 | C17 | H4 | 118.6° | 119.3° |
| C15 | C18 | C19 | 102.7° | 106.8° |
| C18 | C15 | C16 | 110.2° | 106.2° |
| C15 | C18 | H5 | 128.7° | 126.6° |
| C18 | C19 | N7 | 112.1° | 110.0° |
| C19 | C18 | H5 | 128.6° | 126.6° |
| C18 | C19 | H7 | 124.0° | 125.0° |
| C15 | C16 | N6 | 120.1° | 120.1° |
| C15 | C16 | N7 | 104.1° | 107.0° |
| C17 | N6 | C16 | 119.4° | 121.8° |
| N6 | C17 | H4 | 118.7° | 119.3° |
| C19 | N7 | C16 | 111.0° | 110.0° |
| N7 | C19 | H7 | 123.9° | 125.1° |
| C19 | N7 | H6 | 124.5° | 124.9° |
| N6 | C16 | N7 | 135.9° | 133.0° |
| C16 | N7 | H6 | 124.5° | 125.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.6° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.6° |
| H21 | N4 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | H8 | 180.0° | 180.0° |
| N | C | N1 | C1 | 0.2° | 0.0° |
| C | N | C3 | N4 | 179.7° | 180.0° |
| C | N | C3 | C2 | 0.3° | 0.1° |
| N1 | C | N | C3 | 0.0° | 0.1° |
| C | N1 | C1 | C2 | 0.1° | 0.0° |
| C | N1 | C1 | N2 | 179.6° | 180.0° |
| N | C3 | N4 | C2 | 179.4° | 179.9° |
| N | C3 | C2 | C1 | 0.3° | 0.0° |
| N | C3 | C2 | C4 | 179.8° | 180.0° |
| C3 | N | C | H8 | 180.0° | 180.0° |
| N | C3 | N4 | H21 | 0.0° | 16.2° |
| N | C3 | N4 | H22 | 120.0° | 163.7° |
| N1 | C1 | C2 | C3 | 0.2° | 0.0° |
| N1 | C1 | C2 | N2 | 179.6° | 180.0° |
| N1 | C1 | C2 | C4 | 179.9° | 180.0° |
| N1 | C1 | N2 | C6 | 1.3° | 0.0° |
| N1 | C1 | N2 | N3 | 179.9° | 180.0° |
| C1 | N1 | C | H8 | 179.8° | 180.0° |
| N4 | C3 | C2 | C1 | 179.7° | 180.0° |
| N4 | C3 | C2 | C4 | 0.4° | 0.0° |
| C3 | N4 | H21 | H22 | 120.0° | 179.9° |
| C3 | C2 | C1 | C4 | 179.9° | 180.0° |
| C3 | C2 | C1 | N2 | 179.5° | 180.0° |
| C3 | C2 | C4 | N3 | 179.7° | 180.0° |
| C3 | C2 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | N4 | H21 | 179.4° | 163.9° |
| C2 | C3 | N4 | H22 | 59.4° | 16.2° |
| C2 | C1 | N2 | C6 | 179.1° | 180.0° |
| C2 | C1 | N2 | N3 | 0.6° | 0.0° |
| C1 | C2 | C4 | N3 | 0.1° | 0.0° |
| C1 | C2 | C4 | C5 | 179.9° | 180.0° |
| N2 | C1 | C2 | C4 | 0.4° | 0.0° |
| C1 | N2 | C6 | C7 | 126.7° | 120.2° |
| C1 | N2 | C6 | N3 | 178.5° | 179.9° |
| C1 | N2 | C6 | C10 | 112.5° | 120.0° |
| C1 | N2 | N3 | C4 | 0.5° | 0.0° |
| C1 | N2 | C6 | H14 | 8.1° | 0.1° |
| C2 | C4 | N3 | N2 | 0.2° | 0.0° |
| C2 | C4 | N3 | C5 | 179.7° | 179.9° |
| C2 | C4 | C5 | C14 | 67.0° | 44.6° |
| C2 | C4 | C5 | C17 | 115.1° | 136.1° |
| C6 | C7 | C8 | H15 | 120.5° | 120.0° |
| C6 | C7 | C8 | H16 | 120.5° | 120.0° |
| C7 | C6 | N2 | C10 | 120.8° | 119.8° |
| C7 | C6 | N2 | H14 | 118.6° | 120.1° |
| C7 | C6 | C10 | H14 | 119.6° | 120.0° |
| C7 | C6 | N2 | N3 | 51.8° | 59.9° |
| C6 | C7 | C8 | C9 | 52.8° | 61.3° |
| C7 | C6 | C10 | N5 | 56.0° | 54.6° |
| C7 | C6 | C10 | H9 | 175.1° | 174.4° |
| C7 | C6 | C10 | H10 | 63.1° | 65.3° |
| C6 | C7 | H15 | H16 | 118.6° | 119.9° |
| C6 | C7 | C8 | H17 | 172.9° | 178.7° |
| C6 | C7 | C8 | H18 | 67.4° | 58.6° |
| C8 | C7 | C6 | N2 | 172.5° | 178.7° |
| C8 | C7 | C6 | C10 | 51.0° | 61.4° |
| C7 | C8 | C9 | H17 | 120.1° | 120.0° |
| C7 | C8 | C9 | H18 | 120.1° | 120.0° |
| C7 | C8 | C9 | N5 | 58.9° | 54.6° |
| C8 | C7 | C6 | H14 | 68.6° | 58.6° |
| C8 | C7 | H15 | H16 | 118.6° | 120.0° |
| C7 | C8 | H17 | H18 | 119.6° | 120.1° |
| C7 | C8 | C9 | H19 | 59.9° | 65.2° |
| C7 | C8 | C9 | H20 | 177.8° | 174.6° |
| O | C11 | N5 | C12 | 179.4° | 179.8° |
| O | C11 | N5 | C10 | 143.9° | 0.2° |
| O | C11 | N5 | C9 | 34.5° | 179.9° |
| O | C11 | C12 | C13 | 26.6° | 0.2° |
| O | C11 | C12 | H11 | 93.2° | 119.8° |
| O | C11 | C12 | H12 | 146.4° | 120.2° |
| N2 | C6 | C10 | H14 | 120.9° | 120.1° |
| C6 | N2 | N3 | C4 | 179.4° | 179.9° |
| N2 | C6 | C10 | N5 | 175.4° | 174.5° |
| N2 | C6 | C10 | H9 | 65.5° | 65.6° |
| N2 | C6 | C10 | H10 | 56.4° | 54.6° |
| N2 | C6 | C7 | H15 | 52.0° | 61.3° |
| N2 | C6 | C7 | H16 | 67.0° | 58.7° |
| C10 | C6 | N2 | N3 | 69.0° | 59.9° |
| C6 | C10 | N5 | C11 | 106.1° | 126.5° |
| C6 | C10 | N5 | H9 | 119.1° | 119.8° |
| C6 | C10 | N5 | H10 | 119.1° | 119.9° |
| C6 | C10 | N5 | C9 | 72.5° | 53.4° |
| C6 | C10 | H9 | H10 | 122.7° | 120.3° |
| C10 | C6 | C7 | H15 | 69.4° | 58.7° |
| C10 | C6 | C7 | H16 | 171.5° | 178.6° |
| N2 | N3 | C4 | C5 | 179.5° | 180.0° |
| N3 | N2 | C6 | H14 | 170.4° | 180.0° |
| C8 | C9 | N5 | C11 | 105.1° | 126.5° |
| C8 | C9 | N5 | C10 | 73.5° | 53.4° |
| C8 | C9 | N5 | H19 | 118.8° | 119.8° |
| C8 | C9 | N5 | H20 | 118.9° | 120.0° |
| C9 | C8 | C7 | H15 | 67.7° | 58.6° |
| C9 | C8 | C7 | H16 | 173.3° | 178.7° |
| C9 | C8 | H17 | H18 | 119.6° | 120.0° |
| C8 | C9 | H19 | H20 | 123.2° | 120.3° |
| C11 | N5 | C10 | C9 | 178.5° | 179.9° |
| N5 | C11 | C12 | C13 | 152.8° | 180.0° |
| C11 | N5 | C10 | H9 | 13.0° | 6.6° |
| C11 | N5 | C10 | H10 | 134.8° | 113.6° |
| N5 | C11 | C12 | H11 | 87.4° | 60.0° |
| N5 | C11 | C12 | H12 | 33.0° | 60.0° |
| C11 | N5 | C9 | H19 | 136.1° | 113.7° |
| C11 | N5 | C9 | H20 | 13.8° | 6.5° |
| C12 | C11 | N5 | C10 | 36.7° | 180.0° |
| C12 | C11 | N5 | C9 | 144.9° | 0.1° |
| C11 | C12 | C13 | H11 | 119.8° | 120.0° |
| C11 | C12 | C13 | H12 | 119.8° | 120.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H2 | 60.0° | 60.0° |
| C11 | C12 | C13 | H3 | 60.0° | 60.0° |
| C11 | C12 | H11 | H12 | 120.6° | 120.0° |
| N3 | C4 | C5 | C14 | 113.3° | 135.4° |
| N3 | C4 | C5 | C17 | 64.6° | 43.9° |
| C4 | C5 | C14 | C17 | 177.8° | 179.3° |
| C4 | C5 | C14 | C15 | 178.8° | 180.0° |
| C4 | C5 | C17 | N6 | 179.2° | 179.8° |
| C4 | C5 | C17 | H4 | 0.8° | 0.1° |
| C4 | C5 | C14 | H13 | 1.2° | 0.7° |
| N5 | C10 | H9 | H10 | 122.7° | 120.3° |
| N5 | C10 | C6 | H14 | 63.6° | 65.4° |
| C10 | N5 | C9 | H19 | 45.3° | 66.4° |
| C10 | N5 | C9 | H20 | 167.6° | 173.3° |
| C9 | N5 | C10 | H9 | 168.5° | 173.2° |
| C9 | N5 | C10 | H10 | 46.6° | 66.5° |
| N5 | C9 | C8 | H17 | 179.1° | 174.5° |
| N5 | C9 | C8 | H18 | 61.2° | 65.4° |
| N5 | C9 | H19 | H20 | 123.3° | 120.4° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | H11 | H12 | 120.6° | 120.0° |
| C5 | C14 | C15 | H13 | 180.0° | 179.3° |
| C5 | C14 | C15 | C18 | 179.4° | 179.5° |
| C5 | C14 | C15 | C16 | 0.5° | 0.4° |
| C14 | C5 | C17 | N6 | 1.3° | 0.5° |
| C14 | C5 | C17 | H4 | 178.7° | 179.5° |
| C15 | C14 | C5 | C17 | 1.0° | 0.7° |
| C14 | C15 | C18 | C16 | 179.9° | 180.0° |
| C14 | C15 | C18 | C19 | 179.9° | 179.9° |
| C14 | C15 | C16 | N6 | 0.2° | 0.1° |
| C14 | C15 | C16 | N7 | 179.9° | 179.8° |
| C14 | C15 | C18 | H5 | 0.1° | 0.0° |
| C5 | C17 | N6 | H4 | 180.0° | 179.9° |
| C5 | C17 | N6 | C16 | 1.0° | 0.1° |
| C17 | C5 | C14 | H13 | 179.0° | 180.0° |
| C15 | C18 | C19 | H5 | 180.0° | 179.9° |
| C15 | C18 | C19 | N7 | 0.0° | 0.1° |
| C18 | C15 | C16 | N6 | 179.7° | 179.9° |
| C18 | C15 | C16 | N7 | 0.1° | 0.3° |
| C15 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C15 | C14 | H13 | 0.6° | 0.2° |
| C19 | C18 | C15 | C16 | 0.0° | 0.1° |
| C18 | C19 | N7 | H7 | 180.0° | 179.9° |
| C18 | C19 | N7 | C16 | 0.0° | 0.3° |
| C18 | C19 | N7 | H6 | 180.0° | 179.8° |
| C15 | C16 | N6 | C17 | 0.5° | 0.3° |
| C15 | C16 | N7 | C19 | 0.1° | 0.3° |
| C15 | C16 | N6 | N7 | 179.5° | 179.6° |
| C16 | C15 | C18 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 179.5° | 179.7° |
| C15 | C16 | N7 | H6 | 180.0° | 179.7° |
| C17 | N6 | C16 | N7 | 179.9° | 179.9° |
| C19 | N7 | C16 | N6 | 179.6° | 179.9° |
| C19 | N7 | C16 | H6 | 180.0° | 179.9° |
| N7 | C19 | C18 | H5 | 180.0° | 179.8° |
| C16 | N6 | C17 | H4 | 179.0° | 180.0° |
| N6 | C16 | N7 | H6 | 0.4° | 0.1° |
| C16 | N7 | C19 | H7 | 179.9° | 179.8° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H1 | C13 | C12 | H11 | 60.2° | 60.0° |
| H1 | C13 | C12 | H12 | 60.2° | 60.0° |
| H2 | C13 | C12 | H11 | 179.8° | 180.0° |
| H2 | C13 | C12 | H12 | 59.8° | 60.0° |
| H3 | C13 | C12 | H11 | 59.8° | 60.0° |
| H3 | C13 | C12 | H12 | 179.8° | NaN° |
| H5 | C18 | C19 | H7 | 0.0° | 0.1° |
| H7 | C19 | N7 | H6 | 0.0° | 0.1° |
| H9 | C10 | C6 | H14 | 55.5° | 54.5° |
| H10 | C10 | C6 | H14 | 177.3° | 174.7° |
| H14 | C6 | C7 | H15 | 170.9° | 178.6° |
| H14 | C6 | C7 | H16 | 51.9° | 61.4° |
| H15 | C7 | C8 | H17 | 52.5° | 61.3° |
| H15 | C7 | C8 | H18 | 172.2° | 178.5° |
| H16 | C7 | C8 | H17 | 66.6° | 58.7° |
| H16 | C7 | C8 | H18 | 53.1° | 61.4° |
| H17 | C8 | C9 | H19 | 60.2° | 54.8° |
| H17 | C8 | C9 | H20 | 62.1° | 65.4° |
| H18 | C8 | C9 | H19 | 179.9° | 174.9° |
| H18 | C8 | C9 | H20 | 57.7° | 54.6° |
