CJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N21 | sing | 1.47Å | 1.48Å | |
| N21 | C17 | sing | 1.47Å | 1.49Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C2 | N4 | sing | 1.47Å | 1.49Å | |
| C20 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | N12 | sing | 1.46Å | 1.48Å | |
| N12 | C11 | sing | 1.39Å | 1.39Å | |
| N4 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C24 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| C24 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | N8 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | N8 | sing | 1.31Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | 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 | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| N12 | H24 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N21 | C17 | 115.2° | 111.0° |
| C23 | N21 | C22 | 112.2° | 111.0° |
| N21 | C23 | H26 | 109.5° | 109.4° |
| N21 | C23 | H27 | 109.5° | 109.5° |
| N21 | C23 | H28 | 109.5° | 109.4° |
| C17 | N21 | C22 | 118.6° | 111.0° |
| N21 | C17 | C16 | 112.1° | 109.5° |
| N21 | C17 | C19 | 111.4° | 109.4° |
| N21 | C17 | H18 | 107.3° | 109.4° |
| N21 | C22 | H19 | 109.5° | 109.5° |
| N21 | C22 | H20 | 109.5° | 109.5° |
| N21 | C22 | H21 | 109.5° | 109.5° |
| C16 | C17 | C19 | 112.3° | 109.5° |
| C17 | C16 | C15 | 110.5° | 109.4° |
| C17 | C16 | H11 | 109.2° | 109.5° |
| C17 | C16 | H12 | 109.2° | 109.5° |
| C16 | C17 | H18 | 106.6° | 109.5° |
| C17 | C19 | C20 | 111.0° | 109.4° |
| C17 | C19 | H13 | 109.1° | 109.5° |
| C17 | C19 | H15 | 109.1° | 109.5° |
| C19 | C17 | H18 | 106.7° | 109.5° |
| C16 | C15 | C13 | 108.2° | 109.5° |
| C16 | C15 | H9 | 109.8° | 109.4° |
| C16 | C15 | H10 | 109.8° | 109.4° |
| C15 | C16 | H11 | 109.2° | 109.5° |
| C15 | C16 | H12 | 109.2° | 109.5° |
| C15 | C13 | C20 | 110.2° | 109.5° |
| C15 | C13 | N12 | 108.4° | 109.5° |
| C15 | C13 | H14 | 108.5° | 109.5° |
| C13 | C15 | H9 | 109.8° | 109.5° |
| C13 | C15 | H10 | 109.8° | 109.5° |
| C1 | C2 | C3 | 106.8° | 109.5° |
| C1 | C2 | N4 | 112.3° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C3 | C2 | N4 | 112.8° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C19 | C20 | C13 | 111.9° | 109.5° |
| C20 | C19 | H13 | 109.1° | 109.5° |
| C20 | C19 | H15 | 109.1° | 109.5° |
| C19 | C20 | H16 | 108.8° | 109.4° |
| C19 | C20 | H17 | 108.9° | 109.5° |
| C2 | N4 | C24 | 129.6° | 125.1° |
| C2 | N4 | C5 | 121.6° | 125.2° |
| N4 | C2 | H4 | 108.7° | 109.5° |
| C20 | C13 | N12 | 111.9° | 109.4° |
| C20 | C13 | H14 | 108.5° | 109.4° |
| C13 | C20 | H16 | 108.9° | 109.5° |
| C13 | C20 | H17 | 108.8° | 109.5° |
| C13 | N12 | C11 | 122.8° | 120.0° |
| N12 | C13 | H14 | 109.4° | 109.5° |
| C13 | N12 | H24 | 106.0° | 120.0° |
| N12 | C11 | C24 | 122.4° | 120.7° |
| N12 | C11 | N10 | 118.4° | 120.7° |
| C11 | N12 | H24 | 106.1° | 120.0° |
| C24 | N4 | C5 | 108.8° | 109.8° |
| N4 | C24 | C11 | 139.0° | 134.6° |
| N4 | C24 | C7 | 106.4° | 107.3° |
| N4 | C5 | C6 | 110.7° | 110.0° |
| N4 | C5 | H22 | 124.7° | 125.0° |
| C24 | C11 | N10 | 119.2° | 118.6° |
| C11 | C24 | C7 | 114.6° | 118.1° |
| C11 | N10 | C9 | 123.9° | 121.3° |
| C24 | C7 | C6 | 106.3° | 106.0° |
| C24 | C7 | N8 | 120.7° | 119.2° |
| C5 | C6 | C7 | 107.8° | 107.0° |
| C6 | C5 | H22 | 124.6° | 125.0° |
| C5 | C6 | H23 | 126.1° | 126.5° |
| N10 | C9 | N8 | 118.9° | 122.4° |
| N10 | C9 | H8 | 120.6° | 118.8° |
| C6 | C7 | N8 | 133.0° | 134.8° |
| C7 | C6 | H23 | 126.1° | 126.5° |
| C7 | N8 | C9 | 122.6° | 120.4° |
| N8 | C9 | H8 | 120.5° | 118.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H21 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.4° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H26 | C23 | H28 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N21 | C17 | C22 | 137.1° | 124.0° |
| C23 | N21 | C17 | C16 | 74.4° | 66.0° |
| C23 | N21 | C17 | C19 | 158.7° | 54.0° |
| C23 | N21 | C22 | H19 | 180.0° | 176.0° |
| C23 | N21 | C22 | H20 | 60.0° | 56.1° |
| C23 | N21 | C22 | H21 | 60.0° | 64.0° |
| C23 | N21 | C17 | H18 | 42.3° | 174.0° |
| N21 | C23 | H26 | H27 | 120.0° | 120.0° |
| N21 | C23 | H26 | H28 | 120.0° | 120.0° |
| N21 | C23 | H27 | H28 | 120.0° | 120.0° |
| N21 | C17 | C16 | C19 | 126.3° | 120.0° |
| N21 | C17 | C16 | H18 | 117.1° | 120.0° |
| N21 | C17 | C19 | H18 | 116.8° | 120.0° |
| N21 | C17 | C16 | C15 | 177.2° | 180.0° |
| N21 | C17 | C19 | C20 | 177.8° | 180.0° |
| N21 | C17 | C16 | H11 | 62.6° | 60.0° |
| N21 | C17 | C16 | H12 | 57.1° | 60.0° |
| N21 | C17 | C19 | H13 | 62.0° | 60.0° |
| N21 | C17 | C19 | H15 | 57.6° | 60.0° |
| C17 | N21 | C22 | H19 | 41.7° | 60.0° |
| C17 | N21 | C22 | H20 | 161.7° | 180.0° |
| C17 | N21 | C22 | H21 | 78.3° | 60.0° |
| C17 | N21 | C23 | H26 | 180.0° | 60.0° |
| C17 | N21 | C23 | H27 | 60.0° | 180.0° |
| C17 | N21 | C23 | H28 | 60.0° | 60.0° |
| C22 | N21 | C17 | C16 | 62.7° | 170.0° |
| C22 | N21 | C17 | C19 | 64.1° | 70.0° |
| N21 | C22 | H19 | H20 | 120.0° | 120.0° |
| N21 | C22 | H19 | H21 | 120.0° | 120.0° |
| N21 | C22 | H20 | H21 | 120.0° | 120.0° |
| C22 | N21 | C17 | H18 | 179.4° | 50.0° |
| C22 | N21 | C23 | H26 | 40.2° | 64.0° |
| C22 | N21 | C23 | H27 | 160.2° | 56.0° |
| C22 | N21 | C23 | H28 | 79.8° | 176.0° |
| C16 | C17 | C19 | H18 | 116.5° | 120.0° |
| C17 | C16 | C15 | H11 | 120.1° | 120.0° |
| C17 | C16 | C15 | H12 | 120.2° | 120.0° |
| C17 | C16 | C15 | C13 | 60.7° | 60.0° |
| C16 | C17 | C19 | C20 | 51.1° | 60.0° |
| C17 | C16 | C15 | H9 | 179.5° | 60.0° |
| C17 | C16 | C15 | H10 | 59.1° | 180.0° |
| C17 | C16 | H11 | H12 | 119.5° | 120.0° |
| C16 | C17 | C19 | H13 | 171.3° | 60.0° |
| C16 | C17 | C19 | H15 | 69.1° | 180.0° |
| C19 | C17 | C16 | C15 | 56.4° | 60.0° |
| C17 | C19 | C20 | H13 | 120.2° | 120.0° |
| C17 | C19 | C20 | H15 | 120.2° | 120.0° |
| C17 | C19 | C20 | C13 | 51.8° | 60.0° |
| C19 | C17 | C16 | H11 | 63.8° | 180.0° |
| C19 | C17 | C16 | H12 | 176.6° | 60.0° |
| C17 | C19 | H13 | H15 | 119.3° | 120.0° |
| C17 | C19 | C20 | H16 | 68.5° | 180.0° |
| C17 | C19 | C20 | H17 | 172.2° | 60.0° |
| C16 | C15 | C13 | H9 | 119.8° | 120.0° |
| C16 | C15 | C13 | H10 | 119.8° | 120.0° |
| C16 | C15 | C13 | C20 | 61.5° | 60.0° |
| C16 | C15 | C13 | N12 | 175.8° | 180.0° |
| C16 | C15 | C13 | H14 | 57.1° | 59.9° |
| C16 | C15 | H9 | H10 | 120.6° | 120.0° |
| C15 | C16 | H11 | H12 | 119.6° | 120.0° |
| C15 | C16 | C17 | H18 | 60.1° | 60.0° |
| C15 | C13 | C20 | C19 | 58.0° | 60.0° |
| C15 | C13 | C20 | N12 | 120.6° | 120.0° |
| C15 | C13 | C20 | H14 | 118.7° | 120.0° |
| C15 | C13 | N12 | H14 | 118.2° | 120.1° |
| C15 | C13 | N12 | C11 | 155.8° | 155.0° |
| C13 | C15 | H9 | H10 | 120.6° | 120.0° |
| C13 | C15 | C16 | H11 | 59.4° | 180.0° |
| C13 | C15 | C16 | H12 | 179.1° | 60.0° |
| C15 | C13 | C20 | H16 | 62.4° | 180.0° |
| C15 | C13 | C20 | H17 | 178.4° | 60.0° |
| C15 | C13 | N12 | H24 | 33.9° | 24.9° |
| C1 | C2 | C3 | N4 | 123.8° | 120.0° |
| C1 | C2 | C3 | H4 | 116.0° | 120.0° |
| C1 | C2 | N4 | H4 | 119.5° | 120.0° |
| C1 | C2 | N4 | C24 | 154.4° | 113.1° |
| C1 | C2 | N4 | C5 | 25.0° | 67.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | N4 | H4 | 119.8° | 120.0° |
| C3 | C2 | N4 | C24 | 84.9° | 126.9° |
| C3 | C2 | N4 | C5 | 95.8° | 53.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C19 | C20 | C13 | H16 | 120.4° | 120.0° |
| C19 | C20 | C13 | H17 | 120.4° | 120.0° |
| C19 | C20 | C13 | N12 | 178.6° | 180.0° |
| C19 | C20 | C13 | H14 | 60.7° | 60.0° |
| C20 | C19 | H13 | H15 | 119.3° | 120.0° |
| C19 | C20 | H16 | H17 | 118.9° | 120.0° |
| C20 | C19 | C17 | H18 | 65.4° | 60.0° |
| C2 | N4 | C24 | C5 | 179.4° | 179.9° |
| C2 | N4 | C24 | C11 | 0.6° | 0.0° |
| C2 | N4 | C24 | C7 | 179.9° | 179.9° |
| C2 | N4 | C5 | C6 | 179.8° | 179.9° |
| N4 | C2 | C1 | H1 | 55.9° | 60.0° |
| N4 | C2 | C1 | H2 | 64.1° | 180.0° |
| N4 | C2 | C1 | H3 | 175.9° | 60.0° |
| N4 | C2 | C3 | H5 | 56.1° | 59.9° |
| N4 | C2 | C3 | H6 | 176.1° | 60.0° |
| N4 | C2 | C3 | H7 | 63.9° | 180.0° |
| C2 | N4 | C5 | H22 | 0.2° | 0.1° |
| C20 | C13 | N12 | H14 | 120.2° | 119.9° |
| C20 | C13 | N12 | C11 | 82.6° | 85.0° |
| C20 | C13 | C15 | H9 | 178.7° | 60.0° |
| C20 | C13 | C15 | H10 | 58.3° | 180.0° |
| C13 | C20 | C19 | H13 | 172.1° | 60.0° |
| C13 | C20 | C19 | H15 | 68.4° | 180.0° |
| C13 | C20 | H16 | H17 | 118.8° | 120.0° |
| C20 | C13 | N12 | H24 | 155.6° | 95.1° |
| C13 | N12 | C11 | H24 | 121.8° | 179.9° |
| C13 | N12 | C11 | C24 | 174.7° | 174.4° |
| C13 | N12 | C11 | N10 | 3.8° | 5.4° |
| N12 | C13 | C15 | H9 | 56.0° | 60.0° |
| N12 | C13 | C15 | H10 | 64.4° | 60.0° |
| N12 | C13 | C20 | H16 | 58.2° | 60.0° |
| N12 | C13 | C20 | H17 | 61.1° | 60.1° |
| N12 | C11 | C24 | N4 | 1.3° | 0.1° |
| N12 | C11 | C24 | N10 | 178.4° | 179.8° |
| N12 | C11 | C24 | C7 | 177.9° | 180.0° |
| N12 | C11 | N10 | C9 | 179.5° | 179.7° |
| C11 | N12 | C13 | H14 | 37.6° | 34.9° |
| N4 | C24 | C11 | C7 | 179.2° | 179.9° |
| N4 | C24 | C11 | N10 | 179.7° | 179.8° |
| C24 | N4 | C5 | C6 | 0.8° | 0.0° |
| N4 | C24 | C7 | C6 | 0.1° | 0.0° |
| N4 | C24 | C7 | N8 | 179.3° | 179.8° |
| C24 | N4 | C2 | H4 | 34.8° | 6.9° |
| C24 | N4 | C5 | H22 | 179.3° | 180.0° |
| C5 | N4 | C24 | C11 | 178.8° | 179.9° |
| C5 | N4 | C24 | C7 | 0.5° | 0.0° |
| N4 | C5 | C6 | H22 | 180.0° | 180.0° |
| N4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | N4 | C2 | H4 | 144.5° | 173.0° |
| N4 | C5 | C6 | H23 | 179.3° | 179.7° |
| C24 | C11 | N10 | C9 | 1.0° | 0.5° |
| C11 | C24 | C7 | C6 | 179.4° | 179.9° |
| C11 | C24 | C7 | N8 | 1.2° | 0.2° |
| C24 | C11 | N12 | H24 | 63.5° | 5.7° |
| N10 | C11 | C24 | C7 | 0.5° | 0.2° |
| C11 | N10 | C9 | N8 | 1.8° | 0.4° |
| C11 | N10 | C9 | H8 | 178.2° | 179.6° |
| N10 | C11 | N12 | H24 | 118.1° | 174.5° |
| C24 | C7 | C6 | C5 | 0.4° | 0.0° |
| C24 | C7 | C6 | N8 | 179.3° | 179.7° |
| C24 | C7 | N8 | C9 | 0.5° | 0.3° |
| C24 | C7 | C6 | H23 | 179.6° | 179.7° |
| C5 | C6 | C7 | H23 | 180.0° | 179.7° |
| C5 | C6 | C7 | N8 | 179.7° | 179.7° |
| N10 | C9 | N8 | C7 | 1.0° | 0.0° |
| N10 | C9 | N8 | H8 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 179.7° | 180.0° |
| C7 | C6 | C5 | H22 | 179.3° | 180.0° |
| C7 | N8 | C9 | H8 | 179.0° | 180.0° |
| N8 | C7 | C6 | H23 | 0.3° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 64.0° | 180.0° |
| H2 | C1 | C2 | H4 | 176.0° | 60.0° |
| H3 | C1 | C2 | H4 | 56.0° | 60.0° |
| H4 | C2 | C3 | H5 | 64.0° | 180.0° |
| H4 | C2 | C3 | H6 | 56.0° | 60.0° |
| H4 | C2 | C3 | H7 | 176.0° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H14 | C13 | C15 | H9 | 62.7° | 179.9° |
| H14 | C13 | C15 | H10 | 176.9° | 60.1° |
| H14 | C13 | C20 | H16 | 178.9° | 60.0° |
| H14 | C13 | C20 | H17 | 59.7° | 180.0° |
| H14 | C13 | N12 | H24 | 84.2° | 145.0° |
| H9 | C15 | C16 | H11 | 60.4° | 60.0° |
| H9 | C15 | C16 | H12 | 59.3° | 180.0° |
| H10 | C15 | C16 | H11 | 179.2° | 60.0° |
| H10 | C15 | C16 | H12 | 61.1° | 60.0° |
| H11 | C16 | C17 | H18 | 179.7° | 60.0° |
| H12 | C16 | C17 | H18 | 60.1° | 180.0° |
| H13 | C19 | C20 | H16 | 51.7° | 60.0° |
| H13 | C19 | C20 | H17 | 67.6° | 180.0° |
| H13 | C19 | C17 | H18 | 54.9° | 180.0° |
| H15 | C19 | C20 | H16 | 171.2° | 60.0° |
| H15 | C19 | C20 | H17 | 52.0° | 60.0° |
| H15 | C19 | C17 | H18 | 174.4° | 60.0° |
| H19 | C22 | H20 | H21 | 119.9° | 120.0° |
| H22 | C5 | C6 | H23 | 0.7° | 0.3° |
| H26 | C23 | H27 | H28 | 120.0° | 120.1° |
