9C0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.47Å | |
| O21 | S22 | doub | 1.42Å | 1.42Å | |
| N18 | S22 | sing | 1.65Å | 1.62Å | |
| N18 | C11 | doub | 1.31Å | 1.30Å | |
| O20 | S22 | doub | 1.42Å | 1.45Å | |
| S22 | C13 | sing | 1.82Å | 1.77Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | C8 | doub | 1.38Å | 1.35Å | |
| C11 | N19 | sing | 1.37Å | 1.39Å | |
| C8 | C7 | sing | 1.40Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| N19 | C12 | sing | 1.47Å | 1.46Å | |
| N19 | C9 | sing | 1.37Å | 1.37Å | |
| C7 | C9 | doub | 1.34Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C17 | C16 | 106.6° | 109.5° |
| C15 | C17 | C14 | 107.2° | 109.5° |
| C15 | C17 | C6 | 113.0° | 109.5° |
| C17 | C15 | H6 | 109.5° | 109.5° |
| C17 | C15 | H7 | 109.5° | 109.4° |
| C17 | C15 | H8 | 109.5° | 109.5° |
| C16 | C17 | C14 | 111.5° | 109.4° |
| C16 | C17 | C6 | 111.1° | 109.5° |
| C17 | C16 | H18 | 109.5° | 109.5° |
| C17 | C16 | H19 | 109.5° | 109.5° |
| C17 | C16 | H20 | 109.5° | 109.4° |
| C14 | C17 | C6 | 107.6° | 109.5° |
| C17 | C14 | H15 | 109.5° | 109.4° |
| C17 | C14 | H16 | 109.5° | 109.5° |
| C17 | C14 | H17 | 109.5° | 109.5° |
| C17 | C6 | C3 | 122.0° | 119.9° |
| C17 | C6 | C4 | 119.2° | 119.8° |
| C3 | C6 | C4 | 118.8° | 120.3° |
| C6 | C3 | C1 | 121.1° | 120.2° |
| C6 | C3 | H11 | 119.5° | 120.0° |
| C6 | C4 | C2 | 120.3° | 120.1° |
| C6 | C4 | H1 | 119.8° | 120.0° |
| C3 | C1 | C5 | 119.7° | 119.8° |
| C3 | C1 | H9 | 120.1° | 120.1° |
| C1 | C3 | H11 | 119.5° | 119.9° |
| C4 | C2 | C5 | 120.7° | 119.9° |
| C2 | C4 | H1 | 119.8° | 120.0° |
| C4 | C2 | H10 | 119.7° | 120.0° |
| C1 | C5 | C2 | 119.4° | 119.7° |
| C1 | C5 | C10 | 122.2° | 120.1° |
| C5 | C1 | H9 | 120.2° | 120.1° |
| C2 | C5 | C10 | 118.3° | 120.1° |
| C5 | C2 | H10 | 119.7° | 120.1° |
| C5 | C10 | C11 | 122.3° | 120.4° |
| C5 | C10 | C8 | 121.3° | 120.4° |
| O21 | S22 | N18 | 110.9° | 104.6° |
| O21 | S22 | O20 | 116.9° | 121.3° |
| O21 | S22 | C13 | 105.1° | 110.9° |
| S22 | N18 | C11 | 121.3° | 122.3° |
| N18 | S22 | O20 | 111.4° | 104.6° |
| N18 | S22 | C13 | 101.5° | 102.7° |
| N18 | C11 | C10 | 115.8° | 116.0° |
| N18 | C11 | N19 | 125.6° | 125.4° |
| O20 | S22 | C13 | 109.6° | 110.8° |
| S22 | C13 | C12 | 106.3° | 107.2° |
| S22 | C13 | H4 | 110.2° | 110.0° |
| S22 | C13 | H5 | 110.2° | 109.8° |
| C11 | C10 | C8 | 116.4° | 119.2° |
| C10 | C11 | N19 | 118.7° | 118.6° |
| C10 | C8 | C7 | 123.3° | 118.9° |
| C10 | C8 | H3 | 118.4° | 120.5° |
| C11 | N19 | C12 | 121.8° | 124.0° |
| C11 | N19 | C9 | 120.7° | 119.8° |
| C8 | C7 | C9 | 117.8° | 120.8° |
| C8 | C7 | H2 | 121.1° | 119.6° |
| C7 | C8 | H3 | 118.4° | 120.5° |
| C13 | C12 | N19 | 108.9° | 110.7° |
| C12 | C13 | H4 | 110.3° | 109.9° |
| C12 | C13 | H5 | 110.3° | 109.9° |
| C13 | C12 | H13 | 109.6° | 109.3° |
| C13 | C12 | H14 | 109.6° | 109.3° |
| C12 | N19 | C9 | 117.5° | 116.3° |
| N19 | C12 | H13 | 109.6° | 109.2° |
| N19 | C12 | H14 | 109.6° | 109.2° |
| N19 | C9 | C7 | 123.1° | 122.7° |
| N19 | C9 | H12 | 118.5° | 118.6° |
| C9 | C7 | H2 | 121.1° | 119.6° |
| C7 | C9 | H12 | 118.4° | 118.7° |
| H4 | C13 | H5 | 109.5° | 109.9° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.2° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C17 | C16 | C14 | 116.6° | 120.0° |
| C15 | C17 | C16 | C6 | 123.4° | 120.0° |
| C15 | C17 | C14 | C6 | 121.8° | 120.0° |
| C15 | C17 | C6 | C3 | 8.6° | 60.0° |
| C15 | C17 | C6 | C4 | 171.8° | 120.0° |
| C17 | C15 | H6 | H7 | 120.0° | 120.0° |
| C17 | C15 | H6 | H8 | 120.0° | 120.0° |
| C17 | C15 | H7 | H8 | 120.0° | 120.0° |
| C15 | C17 | C14 | H15 | 180.0° | 60.0° |
| C15 | C17 | C14 | H16 | 60.0° | 180.0° |
| C15 | C17 | C14 | H17 | 60.0° | 59.9° |
| C15 | C17 | C16 | H18 | 180.0° | 60.0° |
| C15 | C17 | C16 | H19 | 60.0° | 180.0° |
| C15 | C17 | C16 | H20 | 60.0° | 60.0° |
| C16 | C17 | C14 | C6 | 122.0° | 120.0° |
| C16 | C17 | C6 | C3 | 128.2° | 60.0° |
| C16 | C17 | C6 | C4 | 52.1° | 119.9° |
| C16 | C17 | C15 | H6 | 180.0° | 179.9° |
| C16 | C17 | C15 | H7 | 60.0° | 60.0° |
| C16 | C17 | C15 | H8 | 60.0° | 60.0° |
| C16 | C17 | C14 | H15 | 63.7° | 180.0° |
| C16 | C17 | C14 | H16 | 56.2° | 60.0° |
| C16 | C17 | C14 | H17 | 176.2° | 60.1° |
| C17 | C16 | H18 | H19 | 120.0° | 120.0° |
| C17 | C16 | H18 | H20 | 120.0° | 120.0° |
| C17 | C16 | H19 | H20 | 120.0° | 119.9° |
| C14 | C17 | C6 | C3 | 109.5° | 180.0° |
| C14 | C17 | C6 | C4 | 70.1° | 0.0° |
| C14 | C17 | C15 | H6 | 60.6° | 60.0° |
| C14 | C17 | C15 | H7 | 59.4° | 60.0° |
| C14 | C17 | C15 | H8 | 179.4° | 180.0° |
| C17 | C14 | H15 | H16 | 120.0° | 120.0° |
| C17 | C14 | H15 | H17 | 120.0° | 119.9° |
| C17 | C14 | H16 | H17 | 120.0° | 120.0° |
| C14 | C17 | C16 | H18 | 63.4° | 60.0° |
| C14 | C17 | C16 | H19 | 176.6° | 60.0° |
| C14 | C17 | C16 | H20 | 56.6° | 180.0° |
| C17 | C6 | C3 | C4 | 179.7° | 180.0° |
| C17 | C6 | C3 | C1 | 179.9° | 180.0° |
| C17 | C6 | C4 | C2 | 179.5° | 180.0° |
| C17 | C6 | C4 | H1 | 0.5° | 0.3° |
| C6 | C17 | C15 | H6 | 57.8° | 60.1° |
| C6 | C17 | C15 | H7 | 177.8° | 180.0° |
| C6 | C17 | C15 | H8 | 62.2° | 60.0° |
| C17 | C6 | C3 | H11 | 0.1° | 0.0° |
| C6 | C17 | C14 | H15 | 58.2° | 60.0° |
| C6 | C17 | C14 | H16 | 178.2° | 60.0° |
| C6 | C17 | C14 | H17 | 61.8° | 179.9° |
| C6 | C17 | C16 | H18 | 56.6° | 180.0° |
| C6 | C17 | C16 | H19 | 63.4° | 60.0° |
| C6 | C17 | C16 | H20 | 176.6° | 60.0° |
| C6 | C3 | C1 | H11 | 180.0° | 180.0° |
| C3 | C6 | C4 | C2 | 0.1° | 0.0° |
| C6 | C3 | C1 | C5 | 0.7° | 0.2° |
| C3 | C6 | C4 | H1 | 179.9° | 179.7° |
| C6 | C3 | C1 | H9 | 179.3° | 179.8° |
| C4 | C6 | C3 | C1 | 0.3° | 0.1° |
| C6 | C4 | C2 | H1 | 180.0° | 179.8° |
| C6 | C4 | C2 | C5 | 0.1° | 0.3° |
| C6 | C4 | C2 | H10 | 179.9° | 179.7° |
| C4 | C6 | C3 | H11 | 179.7° | 180.0° |
| C3 | C1 | C5 | H9 | 180.0° | 180.0° |
| C3 | C1 | C5 | C2 | 0.7° | 0.5° |
| C3 | C1 | C5 | C10 | 179.3° | 180.0° |
| C4 | C2 | C5 | C1 | 0.3° | 0.5° |
| C4 | C2 | C5 | H10 | 180.0° | 180.0° |
| C4 | C2 | C5 | C10 | 179.0° | 180.0° |
| C1 | C5 | C2 | C10 | 178.7° | 179.5° |
| C1 | C5 | C10 | C11 | 54.3° | 115.0° |
| C1 | C5 | C10 | C8 | 126.7° | 65.0° |
| C1 | C5 | C2 | H10 | 179.7° | 179.4° |
| C5 | C1 | C3 | H11 | 179.3° | 179.7° |
| C2 | C5 | C10 | C11 | 124.4° | 65.5° |
| C2 | C5 | C10 | C8 | 54.6° | 114.4° |
| C5 | C2 | C4 | H1 | 179.9° | 180.0° |
| C2 | C5 | C1 | H9 | 179.3° | 179.5° |
| C5 | C10 | C11 | N18 | 0.2° | 2.2° |
| C5 | C10 | C11 | C8 | 179.1° | 179.9° |
| C5 | C10 | C11 | N19 | 179.5° | 178.6° |
| C5 | C10 | C8 | C7 | 179.0° | 179.9° |
| C5 | C10 | C8 | H3 | 1.0° | 0.2° |
| C10 | C5 | C1 | H9 | 0.6° | 0.0° |
| C10 | C5 | C2 | H10 | 1.0° | 0.1° |
| O21 | S22 | N18 | O20 | 132.1° | 128.5° |
| O21 | S22 | N18 | C13 | 111.3° | 115.8° |
| O21 | S22 | N18 | C11 | 139.1° | 91.8° |
| O21 | S22 | O20 | C13 | 119.5° | 132.5° |
| O21 | S22 | C13 | C12 | 173.7° | 60.6° |
| O21 | S22 | C13 | H4 | 66.7° | 58.9° |
| O21 | S22 | C13 | H5 | 54.2° | 180.0° |
| N18 | S22 | O20 | C13 | 111.5° | 109.9° |
| S22 | N18 | C11 | C10 | 179.9° | 179.9° |
| S22 | N18 | C11 | N19 | 0.2° | 0.8° |
| N18 | S22 | C13 | C12 | 58.1° | 50.7° |
| N18 | S22 | C13 | H4 | 177.7° | 170.2° |
| N18 | S22 | C13 | H5 | 61.4° | 68.8° |
| C11 | N18 | S22 | O20 | 88.8° | 139.7° |
| C11 | N18 | S22 | C13 | 27.9° | 24.0° |
| N18 | C11 | C10 | N19 | 179.8° | 179.2° |
| N18 | C11 | C10 | C8 | 179.3° | 177.7° |
| N18 | C11 | N19 | C12 | 0.7° | 3.8° |
| N18 | C11 | N19 | C9 | 179.8° | 177.1° |
| O20 | S22 | C13 | C12 | 59.8° | 161.8° |
| O20 | S22 | C13 | H4 | 59.7° | 78.7° |
| O20 | S22 | C13 | H5 | 179.3° | 42.4° |
| S22 | C13 | C12 | H4 | 119.5° | 119.5° |
| S22 | C13 | C12 | H5 | 119.5° | 119.4° |
| S22 | C13 | C12 | N19 | 62.9° | 57.2° |
| S22 | C13 | H4 | H5 | 121.4° | 121.1° |
| S22 | C13 | C12 | H13 | 57.1° | 177.4° |
| S22 | C13 | C12 | H14 | 177.2° | 63.1° |
| C11 | C10 | C8 | C7 | 0.0° | 0.2° |
| C10 | C11 | N19 | C12 | 179.5° | 177.2° |
| C10 | C11 | N19 | C9 | 0.1° | 2.0° |
| C11 | C10 | C8 | H3 | 179.9° | 179.8° |
| C8 | C10 | C11 | N19 | 0.5° | 1.5° |
| C10 | C8 | C7 | H3 | 180.0° | 180.0° |
| C10 | C8 | C7 | C9 | 1.1° | 0.5° |
| C10 | C8 | C7 | H2 | 178.9° | 179.7° |
| C11 | N19 | C12 | C13 | 35.8° | 36.0° |
| C11 | N19 | C12 | C9 | 179.5° | 179.2° |
| C11 | N19 | C9 | C7 | 1.3° | 1.4° |
| C11 | N19 | C9 | H12 | 178.7° | 178.6° |
| C11 | N19 | C12 | H13 | 84.1° | 156.4° |
| C11 | N19 | C12 | H14 | 155.7° | 84.3° |
| C8 | C7 | C9 | N19 | 1.8° | 0.0° |
| C8 | C7 | C9 | H2 | 180.0° | 179.8° |
| C8 | C7 | C9 | H12 | 178.2° | 180.0° |
| C13 | C12 | N19 | H13 | 119.9° | 120.3° |
| C13 | C12 | N19 | H14 | 119.9° | 120.4° |
| C13 | C12 | N19 | C9 | 144.7° | 144.8° |
| C12 | C13 | H4 | H5 | 121.5° | 121.1° |
| C13 | C12 | H13 | H14 | 120.2° | 119.5° |
| C12 | N19 | C9 | C7 | 179.3° | 177.9° |
| N19 | C12 | C13 | H4 | 177.6° | 176.7° |
| N19 | C12 | C13 | H5 | 56.6° | 62.2° |
| C12 | N19 | C9 | H12 | 0.8° | 2.1° |
| N19 | C12 | H13 | H14 | 120.2° | 119.3° |
| N19 | C9 | C7 | H12 | 180.0° | 180.0° |
| N19 | C9 | C7 | H2 | 178.3° | 179.7° |
| C9 | N19 | C12 | H13 | 95.3° | 24.4° |
| C9 | N19 | C12 | H14 | 24.8° | 94.9° |
| C9 | C7 | C8 | H3 | 178.8° | 179.5° |
| H1 | C4 | C2 | H10 | 0.1° | 0.0° |
| H2 | C7 | C8 | H3 | 1.1° | 0.3° |
| H2 | C7 | C9 | H12 | 1.8° | 0.3° |
| H4 | C13 | C12 | H13 | 62.4° | 63.0° |
| H4 | C13 | C12 | H14 | 57.7° | 56.4° |
| H5 | C13 | C12 | H13 | 176.6° | 58.1° |
| H5 | C13 | C12 | H14 | 63.3° | 177.5° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C3 | H11 | 0.7° | 0.2° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.1° |
