HJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C20 | sing | 1.53Å | 1.53Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C20 | N12 | sing | 1.46Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.35Å | 1.30Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.38Å | |
| C4 | N9 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C10 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | C19 | sing | 1.47Å | 1.47Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | N16 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.38Å | |
| C15 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C20 | 59.8° | 60.0° |
| C23 | C22 | C20 | 60.2° | 60.0° |
| C22 | C23 | H10 | 120.1° | 117.5° |
| C22 | C23 | H11 | 120.0° | 117.4° |
| C23 | C22 | H16 | 120.0° | 117.5° |
| C23 | C22 | H17 | 119.9° | 117.5° |
| C23 | C20 | C22 | 60.0° | 60.0° |
| C23 | C20 | N12 | 117.7° | 117.5° |
| C23 | C20 | C21 | 116.6° | 117.5° |
| C20 | C23 | H10 | 120.0° | 117.5° |
| C20 | C23 | H11 | 120.0° | 117.4° |
| C22 | C20 | N12 | 116.8° | 117.5° |
| C22 | C20 | C21 | 119.0° | 117.5° |
| C20 | C22 | H16 | 119.9° | 117.5° |
| C20 | C22 | H17 | 120.0° | 117.5° |
| C7 | C6 | C5 | 127.3° | 126.1° |
| C7 | C6 | N8 | 125.4° | 126.1° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| N12 | C20 | C21 | 115.5° | 115.5° |
| C20 | N12 | C11 | 123.8° | 124.7° |
| C20 | N12 | C13 | 125.6° | 124.8° |
| C20 | C21 | H7 | 109.5° | 109.5° |
| C20 | C21 | H8 | 109.5° | 109.4° |
| C20 | C21 | H9 | 109.5° | 109.5° |
| C5 | C6 | N8 | 107.3° | 107.8° |
| C6 | C5 | C4 | 107.3° | 107.9° |
| C6 | C5 | H1 | 126.4° | 126.0° |
| C6 | N8 | N9 | 109.4° | 108.1° |
| C6 | N8 | H13 | 125.3° | 125.9° |
| C5 | C4 | N3 | 132.6° | 126.0° |
| C5 | C4 | N9 | 107.9° | 108.1° |
| C4 | C5 | H1 | 126.3° | 126.1° |
| N12 | C11 | C10 | 110.0° | 109.6° |
| C11 | N12 | C13 | 110.6° | 110.5° |
| N12 | C11 | H5 | 125.0° | 125.2° |
| C11 | C10 | C2 | 126.4° | 126.8° |
| C11 | C10 | C19 | 106.3° | 106.3° |
| C10 | C11 | H5 | 125.0° | 125.2° |
| N8 | N9 | C4 | 108.0° | 108.2° |
| N9 | N8 | H13 | 125.3° | 126.0° |
| N12 | C13 | C19 | 107.8° | 107.5° |
| N12 | C13 | N14 | 132.8° | 134.0° |
| N3 | C4 | N9 | 119.4° | 126.0° |
| C4 | N3 | C2 | 124.1° | 120.0° |
| C4 | N3 | H12 | 118.0° | 120.0° |
| N3 | C2 | C10 | 121.0° | 120.0° |
| N3 | C2 | O1 | 121.9° | 120.0° |
| C2 | N3 | H12 | 117.9° | 120.0° |
| C10 | C2 | O1 | 116.9° | 120.0° |
| C2 | C10 | C19 | 127.1° | 126.8° |
| C10 | C19 | C13 | 105.3° | 106.0° |
| C10 | C19 | C17 | 136.3° | 135.1° |
| C19 | C13 | N14 | 119.4° | 118.5° |
| C13 | C19 | C17 | 118.5° | 118.8° |
| C13 | N14 | C15 | 119.8° | 120.8° |
| C19 | C17 | N16 | 118.0° | 118.4° |
| C19 | C17 | N18 | 123.2° | 120.8° |
| N14 | C15 | N16 | 123.5° | 122.7° |
| N14 | C15 | H6 | 118.2° | 118.7° |
| N16 | C17 | N18 | 118.7° | 120.8° |
| C17 | N16 | C15 | 120.8° | 120.9° |
| C17 | N18 | H14 | 109.5° | 120.0° |
| C17 | N18 | H15 | 109.5° | 120.0° |
| N16 | C15 | H6 | 118.3° | 118.6° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 115.6° |
| H14 | N18 | H15 | 109.5° | 120.0° |
| H16 | C22 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C20 | H10 | 109.5° | 107.5° |
| C22 | C23 | C20 | H11 | 109.4° | 107.4° |
| C23 | C22 | C20 | H16 | 109.6° | 107.4° |
| C23 | C22 | C20 | H17 | 109.5° | 107.5° |
| C22 | C23 | C20 | N12 | 106.5° | 107.5° |
| C22 | C23 | C20 | C21 | 109.6° | 107.5° |
| C22 | C23 | H10 | H11 | 144.8° | 145.7° |
| C23 | C22 | H16 | H17 | 144.6° | 145.7° |
| C23 | C20 | N12 | C21 | 144.2° | 145.6° |
| C23 | C20 | N12 | C11 | 42.7° | 0.0° |
| C23 | C20 | N12 | C13 | 137.4° | 180.0° |
| C23 | C20 | C21 | H7 | 180.0° | 60.0° |
| C23 | C20 | C21 | H8 | 60.0° | 180.0° |
| C23 | C20 | C21 | H9 | 60.0° | 60.0° |
| C20 | C23 | H10 | H11 | 144.8° | 145.7° |
| C22 | C20 | N12 | C21 | 147.4° | 145.7° |
| C22 | C20 | N12 | C11 | 111.1° | 68.6° |
| C22 | C20 | N12 | C13 | 69.0° | 111.3° |
| C22 | C20 | C21 | H7 | 111.3° | 8.6° |
| C22 | C20 | C21 | H8 | 128.7° | 111.4° |
| C22 | C20 | C21 | H9 | 8.7° | 128.6° |
| C20 | C22 | H16 | H17 | 144.6° | 145.7° |
| C7 | C6 | C5 | N8 | 178.8° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | N8 | N9 | 179.0° | 179.8° |
| C7 | C6 | C5 | H1 | 0.2° | 0.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C6 | N8 | H13 | 1.0° | 0.0° |
| C20 | N12 | C11 | C13 | 179.9° | 180.0° |
| C20 | N12 | C11 | C10 | 178.8° | 180.0° |
| C20 | N12 | C13 | C19 | 179.6° | 180.0° |
| C20 | N12 | C13 | N14 | 0.4° | 0.1° |
| C20 | N12 | C11 | H5 | 1.2° | 0.3° |
| N12 | C20 | C21 | H7 | 35.3° | 154.3° |
| N12 | C20 | C21 | H8 | 84.6° | 34.4° |
| N12 | C20 | C21 | H9 | 155.4° | 85.6° |
| N12 | C20 | C23 | H10 | 2.9° | 145.0° |
| N12 | C20 | C23 | H11 | 144.1° | 0.1° |
| N12 | C20 | C22 | H16 | 142.4° | 145.0° |
| N12 | C20 | C22 | H17 | 1.4° | 0.0° |
| C21 | C20 | N12 | C11 | 101.6° | 145.7° |
| C21 | C20 | N12 | C13 | 78.3° | 34.4° |
| C20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C20 | C21 | H7 | H9 | 120.0° | 120.0° |
| C20 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | C20 | C23 | H10 | 140.9° | 0.0° |
| C21 | C20 | C23 | H11 | 0.2° | 145.0° |
| C21 | C20 | C22 | H16 | 3.8° | 0.0° |
| C21 | C20 | C22 | H17 | 144.8° | 145.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | N8 | N9 | 0.2° | 0.3° |
| C6 | C5 | C4 | N3 | 177.2° | 180.0° |
| C6 | C5 | C4 | N9 | 2.2° | 0.3° |
| C5 | C6 | C7 | H2 | 89.3° | 90.0° |
| C5 | C6 | C7 | H3 | 150.7° | 150.0° |
| C5 | C6 | C7 | H4 | 30.7° | 30.0° |
| C5 | C6 | N8 | H13 | 179.8° | 180.0° |
| N8 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | N8 | N9 | H13 | 180.0° | 179.7° |
| C6 | N8 | N9 | C4 | 1.2° | 0.5° |
| N8 | C6 | C5 | H1 | 178.6° | 180.0° |
| N8 | C6 | C7 | H2 | 89.3° | 90.0° |
| N8 | C6 | C7 | H3 | 30.7° | 30.0° |
| N8 | C6 | C7 | H4 | 150.7° | 150.0° |
| C5 | C4 | N9 | N8 | 2.1° | 0.5° |
| C5 | C4 | N3 | N9 | 174.5° | 179.6° |
| C5 | C4 | N3 | C2 | 27.5° | 0.3° |
| C5 | C4 | N3 | H12 | 152.5° | 179.7° |
| N12 | C11 | C10 | H5 | 180.0° | 179.8° |
| N12 | C11 | C10 | C2 | 176.2° | 180.0° |
| N12 | C11 | C10 | C19 | 1.4° | 0.0° |
| C11 | N12 | C13 | C19 | 0.3° | 0.0° |
| C11 | N12 | C13 | N14 | 179.8° | 180.0° |
| C10 | C11 | N12 | C13 | 1.1° | 0.0° |
| C11 | C10 | C2 | N3 | 17.4° | 33.4° |
| C11 | C10 | C2 | C19 | 173.7° | 180.0° |
| C11 | C10 | C2 | O1 | 158.1° | 146.9° |
| C11 | C10 | C19 | C13 | 1.2° | 0.0° |
| C11 | C10 | C19 | C17 | 179.9° | 179.9° |
| N8 | N9 | C4 | N3 | 177.8° | 179.9° |
| N12 | C13 | C19 | C10 | 0.6° | 0.1° |
| N12 | C13 | C19 | N14 | 180.0° | 179.9° |
| N12 | C13 | C19 | C17 | 179.7° | 180.0° |
| N12 | C13 | N14 | C15 | 179.9° | 179.9° |
| C13 | N12 | C11 | H5 | 178.9° | 179.8° |
| C4 | N3 | C2 | H12 | 180.0° | 179.9° |
| C4 | N3 | C2 | C10 | 175.6° | 180.0° |
| C4 | N3 | C2 | O1 | 0.4° | 0.3° |
| N3 | C4 | C5 | H1 | 2.8° | 0.0° |
| N9 | C4 | N3 | C2 | 157.9° | 180.0° |
| N9 | C4 | C5 | H1 | 177.8° | 179.7° |
| N9 | C4 | N3 | H12 | 22.1° | 0.1° |
| C4 | N9 | N8 | H13 | 178.8° | 179.8° |
| N3 | C2 | C10 | O1 | 175.5° | 179.7° |
| N3 | C2 | C10 | C19 | 168.8° | 146.6° |
| C2 | C10 | C19 | C13 | 176.0° | 180.0° |
| C2 | C10 | C19 | C17 | 5.1° | 0.1° |
| C2 | C10 | C11 | H5 | 3.8° | 0.3° |
| C10 | C2 | N3 | H12 | 4.4° | 0.0° |
| O1 | C2 | C10 | C19 | 15.7° | 33.1° |
| O1 | C2 | N3 | H12 | 179.6° | 179.7° |
| C10 | C19 | C13 | C17 | 179.1° | 179.9° |
| C10 | C19 | C13 | N14 | 179.4° | 180.0° |
| C10 | C19 | C17 | N16 | 178.7° | 179.9° |
| C10 | C19 | C17 | N18 | 0.4° | 0.1° |
| C19 | C10 | C11 | H5 | 178.6° | 179.7° |
| C19 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C19 | C17 | N16 | 0.1° | 0.2° |
| C13 | C19 | C17 | N18 | 178.3° | 180.0° |
| N14 | C13 | C19 | C17 | 0.3° | 0.1° |
| C13 | N14 | C15 | N16 | 1.0° | 0.0° |
| C13 | N14 | C15 | H6 | 179.0° | 179.9° |
| C19 | C17 | N16 | N18 | 178.3° | 179.8° |
| C19 | C17 | N16 | C15 | 0.9° | 0.2° |
| C19 | C17 | N18 | H14 | 178.2° | 164.8° |
| C19 | C17 | N18 | H15 | 61.8° | 15.2° |
| N14 | C15 | N16 | C17 | 1.4° | 0.1° |
| N14 | C15 | N16 | H6 | 180.0° | 179.9° |
| C17 | N16 | C15 | H6 | 178.6° | 180.0° |
| N16 | C17 | N18 | H14 | 0.0° | 15.0° |
| N16 | C17 | N18 | H15 | 120.0° | 165.0° |
| N18 | C17 | N16 | C15 | 179.2° | 180.0° |
| C17 | N18 | H14 | H15 | 120.0° | 180.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C23 | C22 | H16 | 141.1° | 0.0° |
| H10 | C23 | C22 | H17 | 0.1° | 145.0° |
| H11 | C23 | C22 | H16 | 0.1° | 145.0° |
| H11 | C23 | C22 | H17 | 141.0° | 0.0° |
