H40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| S7 | C8 | sing | 1.76Å | 1.77Å | |
| S7 | C3 | sing | 1.76Å | 1.79Å | |
| C20 | C21 | sing | 1.51Å | 1.49Å | |
| C20 | N19 | sing | 1.35Å | 1.36Å | |
| C8 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N19 | sing | 1.40Å | 1.42Å | |
| C13 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N14 | sing | 1.39Å | 1.35Å | |
| C1 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | N14 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C5 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | BR1 | sing | 1.89Å | 1.84Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | 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 | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | C21 | 121.0° | 120.0° |
| O22 | C20 | N19 | 122.2° | 120.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C9 | C10 | C13 | 119.0° | 120.1° |
| C10 | C9 | H14 | 119.5° | 120.1° |
| C9 | C10 | H15 | 120.5° | 120.0° |
| C9 | C8 | S7 | 120.4° | 120.0° |
| C9 | C8 | C12 | 119.2° | 120.0° |
| C8 | C9 | H14 | 119.5° | 120.0° |
| C10 | C13 | N19 | 122.5° | 120.0° |
| C10 | C13 | C11 | 119.6° | 120.0° |
| C13 | C10 | H15 | 120.5° | 119.9° |
| C23 | C21 | C20 | 113.8° | 109.5° |
| C23 | C21 | H8 | 108.4° | 109.5° |
| C23 | C21 | H9 | 108.4° | 109.5° |
| C21 | C23 | H10 | 109.5° | 109.5° |
| C21 | C23 | H11 | 109.4° | 109.5° |
| C21 | C23 | H12 | 109.5° | 109.5° |
| C8 | S7 | C3 | 103.2° | 103.0° |
| S7 | C8 | C12 | 120.3° | 120.0° |
| S7 | C3 | C2 | 117.8° | 120.8° |
| S7 | C3 | C4 | 123.0° | 120.8° |
| C21 | C20 | N19 | 116.7° | 120.0° |
| C20 | C21 | H8 | 108.4° | 109.5° |
| C20 | C21 | H9 | 108.4° | 109.5° |
| C20 | N19 | C13 | 127.9° | 120.1° |
| C20 | N19 | H18 | 116.1° | 120.0° |
| C8 | C12 | C11 | 120.1° | 120.0° |
| C8 | C12 | H3 | 119.9° | 120.0° |
| N19 | C13 | C11 | 117.7° | 119.9° |
| C13 | N19 | H18 | 116.0° | 119.9° |
| C13 | C11 | C12 | 120.8° | 120.0° |
| C13 | C11 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.2° | 118.3° |
| C3 | C2 | C1 | 119.4° | 119.0° |
| C3 | C2 | H1 | 120.3° | 120.5° |
| C3 | C4 | C5 | 117.8° | 119.2° |
| C3 | C4 | H13 | 121.1° | 120.4° |
| C2 | C1 | N14 | 126.3° | 119.6° |
| C2 | C1 | N6 | 119.3° | 120.7° |
| C1 | C2 | H1 | 120.3° | 120.5° |
| C12 | C11 | H2 | 119.6° | 120.0° |
| C11 | C12 | H3 | 119.9° | 120.1° |
| C4 | C5 | N6 | 120.7° | 120.9° |
| C4 | C5 | BR1 | 125.9° | 119.5° |
| C5 | C4 | H13 | 121.1° | 120.3° |
| N14 | C1 | N6 | 114.4° | 119.6° |
| C1 | N14 | C16 | 124.3° | 120.0° |
| C1 | N14 | H16 | 105.7° | 119.9° |
| C1 | N6 | C5 | 123.5° | 121.7° |
| N14 | C16 | C17 | 110.6° | 109.4° |
| N14 | C16 | H4 | 109.2° | 109.4° |
| N14 | C16 | H5 | 109.2° | 109.5° |
| C16 | N14 | H16 | 105.6° | 120.1° |
| C16 | C17 | O18 | 109.8° | 109.5° |
| C17 | C16 | H4 | 109.2° | 109.4° |
| C17 | C16 | H5 | 109.2° | 109.5° |
| C16 | C17 | H6 | 109.4° | 109.4° |
| C16 | C17 | H7 | 109.4° | 109.5° |
| N6 | C5 | BR1 | 113.3° | 119.5° |
| O18 | C17 | H6 | 109.4° | 109.5° |
| O18 | C17 | H7 | 109.4° | 109.5° |
| C17 | O18 | H17 | 109.5° | 114.0° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.4° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | C21 | C23 | 57.9° | 0.0° |
| O22 | C20 | C21 | N19 | 177.9° | 179.9° |
| O22 | C20 | N19 | C13 | 0.1° | 5.4° |
| O22 | C20 | C21 | H8 | 178.5° | 119.9° |
| O22 | C20 | C21 | H9 | 62.8° | 120.0° |
| O22 | C20 | N19 | H18 | 179.9° | 174.6° |
| C10 | C9 | C8 | H14 | 180.0° | 179.7° |
| C9 | C10 | C13 | H15 | 180.0° | 179.7° |
| C10 | C9 | C8 | S7 | 179.3° | 179.7° |
| C10 | C9 | C8 | C12 | 2.2° | 0.3° |
| C9 | C10 | C13 | N19 | 179.6° | 180.0° |
| C9 | C10 | C13 | C11 | 4.0° | 0.0° |
| C8 | C9 | C10 | C13 | 2.7° | 0.3° |
| C9 | C8 | S7 | C12 | 177.0° | 179.9° |
| C9 | C8 | S7 | C3 | 126.1° | 85.1° |
| C9 | C8 | C12 | C11 | 3.2° | 0.0° |
| C9 | C8 | C12 | H3 | 176.8° | 180.0° |
| C8 | C9 | C10 | H15 | 177.3° | 180.0° |
| C10 | C13 | N19 | C20 | 36.4° | 145.3° |
| C10 | C13 | N19 | C11 | 176.4° | 180.0° |
| C10 | C13 | C11 | C12 | 5.1° | 0.2° |
| C10 | C13 | C11 | H2 | 174.9° | 180.0° |
| C13 | C10 | C9 | H14 | 177.3° | 180.0° |
| C10 | C13 | N19 | H18 | 143.6° | 34.7° |
| C23 | C21 | C20 | H8 | 120.6° | 120.0° |
| C23 | C21 | C20 | H9 | 120.6° | 120.0° |
| C23 | C21 | C20 | N19 | 124.2° | 180.0° |
| C23 | C21 | H8 | H9 | 118.1° | 120.0° |
| C21 | C23 | H10 | H11 | 120.0° | 120.0° |
| C21 | C23 | H10 | H12 | 120.0° | 120.0° |
| C21 | C23 | H11 | H12 | 120.0° | 120.0° |
| C8 | S7 | C3 | C2 | 163.9° | 5.1° |
| C8 | S7 | C3 | C4 | 18.6° | 175.0° |
| S7 | C8 | C12 | C11 | 179.8° | 179.9° |
| S7 | C8 | C12 | H3 | 0.2° | 0.0° |
| S7 | C8 | C9 | H14 | 0.7° | 0.0° |
| C3 | S7 | C8 | C12 | 56.9° | 94.9° |
| S7 | C3 | C2 | C4 | 177.6° | 180.0° |
| S7 | C3 | C2 | C1 | 178.3° | 180.0° |
| S7 | C3 | C4 | C5 | 179.3° | 180.0° |
| S7 | C3 | C2 | H1 | 1.6° | 0.0° |
| S7 | C3 | C4 | H13 | 0.7° | 0.1° |
| C21 | C20 | N19 | C13 | 178.0° | 174.7° |
| C20 | C21 | H8 | H9 | 118.0° | 120.0° |
| C20 | C21 | C23 | H10 | 180.0° | 60.0° |
| C20 | C21 | C23 | H11 | 60.0° | 60.0° |
| C20 | C21 | C23 | H12 | 60.0° | 180.0° |
| C21 | C20 | N19 | H18 | 2.0° | 5.3° |
| C20 | N19 | C13 | H18 | 180.0° | 180.0° |
| C20 | N19 | C13 | C11 | 147.2° | 34.7° |
| N19 | C20 | C21 | H8 | 3.6° | 60.0° |
| N19 | C20 | C21 | H9 | 115.1° | 60.0° |
| C8 | C12 | C11 | C13 | 4.7° | 0.2° |
| C8 | C12 | C11 | H3 | 180.0° | 180.0° |
| C8 | C12 | C11 | H2 | 175.3° | 180.0° |
| C12 | C8 | C9 | H14 | 177.7° | 180.0° |
| N19 | C13 | C11 | C12 | 178.4° | 179.8° |
| N19 | C13 | C11 | H2 | 1.6° | 0.0° |
| N19 | C13 | C10 | H15 | 0.3° | 0.3° |
| C13 | C11 | C12 | H2 | 180.0° | 179.8° |
| C13 | C11 | C12 | H3 | 175.3° | 179.7° |
| C11 | C13 | C10 | H15 | 176.0° | 179.7° |
| C11 | C13 | N19 | H18 | 32.8° | 145.3° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.2° | 0.0° |
| C3 | C2 | C1 | N14 | 177.8° | 180.0° |
| C3 | C2 | C1 | N6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H13 | 176.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 4.6° | 0.3° |
| C3 | C4 | C5 | BR1 | 178.5° | 180.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C2 | C1 | N14 | N6 | 178.4° | 179.8° |
| C2 | C1 | N14 | C16 | 15.6° | 0.3° |
| C2 | C1 | N6 | C5 | 0.8° | 0.5° |
| C2 | C1 | N14 | H16 | 106.4° | 179.7° |
| C4 | C5 | N6 | C1 | 3.5° | 0.5° |
| C4 | C5 | N6 | BR1 | 177.3° | 179.8° |
| C1 | N14 | C16 | H16 | 122.0° | 180.0° |
| C1 | N14 | C16 | C17 | 81.7° | 180.0° |
| N14 | C1 | N6 | C5 | 179.4° | 179.7° |
| N14 | C1 | C2 | H1 | 2.2° | 0.0° |
| C1 | N14 | C16 | H4 | 38.5° | 60.1° |
| C1 | N14 | C16 | H5 | 158.2° | 60.0° |
| N6 | C1 | N14 | C16 | 166.0° | 180.0° |
| C1 | N6 | C5 | BR1 | 179.2° | 179.7° |
| N6 | C1 | C2 | H1 | 179.5° | 179.7° |
| N6 | C1 | N14 | H16 | 72.0° | 0.0° |
| N14 | C16 | C17 | H4 | 120.2° | 119.9° |
| N14 | C16 | C17 | H5 | 120.2° | 120.0° |
| N14 | C16 | C17 | O18 | 54.1° | 65.0° |
| N14 | C16 | H4 | H5 | 119.5° | 120.1° |
| N14 | C16 | C17 | H6 | 66.0° | 175.0° |
| N14 | C16 | C17 | H7 | 174.1° | 55.0° |
| C16 | C17 | O18 | H6 | 120.1° | 119.9° |
| C16 | C17 | O18 | H7 | 120.1° | 120.0° |
| C17 | C16 | H4 | H5 | 119.5° | 120.0° |
| C16 | C17 | H6 | H7 | 119.8° | 120.0° |
| C17 | C16 | N14 | H16 | 156.3° | 0.0° |
| C16 | C17 | O18 | H17 | 180.0° | 179.9° |
| N6 | C5 | C4 | H13 | 175.4° | 179.8° |
| BR1 | C5 | C4 | H13 | 1.5° | 0.0° |
| O18 | C17 | C16 | H4 | 174.2° | 175.1° |
| O18 | C17 | C16 | H5 | 66.1° | 55.0° |
| O18 | C17 | H6 | H7 | 119.9° | 120.0° |
| H2 | C11 | C12 | H3 | 4.7° | 0.0° |
| H4 | C16 | C17 | H6 | 54.2° | 55.1° |
| H4 | C16 | C17 | H7 | 65.7° | 64.9° |
| H4 | C16 | N14 | H16 | 83.5° | 119.9° |
| H5 | C16 | C17 | H6 | 173.8° | 65.0° |
| H5 | C16 | C17 | H7 | 54.0° | 175.0° |
| H5 | C16 | N14 | H16 | 36.1° | 120.0° |
| H6 | C17 | O18 | H17 | 59.9° | 60.0° |
| H7 | C17 | O18 | H17 | 59.9° | 60.0° |
| H8 | C21 | C23 | H10 | 59.3° | 180.0° |
| H8 | C21 | C23 | H11 | 60.6° | 60.0° |
| H8 | C21 | C23 | H12 | 179.4° | 60.0° |
| H9 | C21 | C23 | H10 | 59.4° | 60.0° |
| H9 | C21 | C23 | H11 | 179.4° | 180.0° |
| H9 | C21 | C23 | H12 | 60.7° | 60.0° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H14 | C9 | C10 | H15 | 2.7° | 0.3° |
