43R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O20 | sing | 1.43Å | 1.44Å | |
| O20 | C16 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N11 | sing | 1.40Å | 1.41Å | |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| S9 | C8 | sing | 1.76Å | 1.77Å | Aromatic |
| S9 | C5 | sing | 1.71Å | 1.72Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | N4 | sing | 1.39Å | 1.40Å | |
| C5 | N6 | doub | 1.29Å | 1.31Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C13 | sing | 1.52Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O20 | C16 | 120.9° | 116.9° |
| O20 | C21 | H14 | 109.5° | 109.5° |
| O20 | C21 | H15 | 109.5° | 109.5° |
| O20 | C21 | H16 | 109.5° | 109.4° |
| O20 | C16 | C17 | 118.7° | 120.5° |
| O20 | C16 | C15 | 121.9° | 120.4° |
| C17 | C16 | C15 | 119.4° | 119.1° |
| C16 | C17 | N18 | 120.7° | 120.9° |
| C16 | C17 | H12 | 119.7° | 119.6° |
| C16 | C15 | C14 | 118.4° | 118.3° |
| C16 | C15 | H5 | 120.8° | 120.9° |
| C17 | N18 | C19 | 121.1° | 121.8° |
| N18 | C17 | H12 | 119.7° | 119.5° |
| C15 | C14 | C19 | 117.9° | 119.1° |
| C15 | C14 | N11 | 121.9° | 120.5° |
| C14 | C15 | H5 | 120.8° | 120.8° |
| N18 | C19 | C14 | 122.6° | 120.8° |
| N18 | C19 | H13 | 118.7° | 119.6° |
| C19 | C14 | N11 | 120.2° | 120.4° |
| C14 | C19 | H13 | 118.7° | 119.6° |
| C14 | N11 | C10 | 109.5° | 111.0° |
| C14 | N11 | C12 | 111.4° | 111.0° |
| C8 | C10 | N11 | 110.5° | 108.4° |
| C10 | C8 | S9 | 125.1° | 126.8° |
| C10 | C8 | C7 | 126.7° | 124.6° |
| C8 | C10 | H10 | 109.2° | 109.7° |
| C8 | C10 | H11 | 109.2° | 109.6° |
| C10 | N11 | C12 | 113.7° | 110.9° |
| N11 | C10 | H10 | 109.2° | 109.7° |
| N11 | C10 | H11 | 109.2° | 109.6° |
| C8 | S9 | C5 | 91.2° | 90.3° |
| S9 | C8 | C7 | 108.2° | 108.6° |
| S9 | C5 | N4 | 126.1° | 125.0° |
| S9 | C5 | N6 | 109.2° | 110.1° |
| O3 | C2 | C1 | 117.0° | 120.0° |
| O3 | C2 | N4 | 122.9° | 120.0° |
| C8 | C7 | N6 | 113.4° | 113.3° |
| C8 | C7 | C13 | 121.4° | 121.7° |
| N11 | C12 | C13 | 117.3° | 109.6° |
| N11 | C12 | H1 | 107.5° | 109.5° |
| N11 | C12 | H2 | 107.5° | 109.4° |
| C1 | C2 | N4 | 120.2° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | N4 | C5 | 125.6° | 120.0° |
| C2 | N4 | H9 | 117.2° | 120.0° |
| C12 | C13 | C7 | 109.1° | 108.2° |
| C13 | C12 | H1 | 107.5° | 109.5° |
| C13 | C12 | H2 | 107.5° | 109.5° |
| C12 | C13 | H3 | 109.6° | 109.7° |
| C12 | C13 | H4 | 109.6° | 109.7° |
| N4 | C5 | N6 | 124.6° | 124.9° |
| C5 | N4 | H9 | 117.2° | 120.0° |
| C5 | N6 | C7 | 118.0° | 117.6° |
| N6 | C7 | C13 | 125.2° | 125.0° |
| C7 | C13 | H3 | 109.6° | 109.8° |
| C7 | C13 | H4 | 109.6° | 109.8° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.7° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.7° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O20 | C16 | C17 | 176.3° | 0.0° |
| C21 | O20 | C16 | C15 | 4.5° | 180.0° |
| O20 | C21 | H14 | H15 | 120.0° | 120.0° |
| O20 | C21 | H14 | H16 | 120.0° | 119.9° |
| O20 | C21 | H15 | H16 | 120.0° | 120.0° |
| O20 | C16 | C17 | C15 | 179.2° | 180.0° |
| O20 | C16 | C17 | N18 | 178.8° | 179.9° |
| O20 | C16 | C15 | C14 | 179.4° | 180.0° |
| O20 | C16 | C15 | H5 | 0.6° | 0.0° |
| O20 | C16 | C17 | H12 | 1.2° | 0.0° |
| C16 | O20 | C21 | H14 | 180.0° | 60.0° |
| C16 | O20 | C21 | H15 | 60.0° | 60.0° |
| C16 | O20 | C21 | H16 | 60.0° | 180.0° |
| C16 | C17 | N18 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | N18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C15 | H5 | 179.8° | 179.9° |
| C15 | C16 | C17 | N18 | 0.4° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.9° | 0.0° |
| C16 | C15 | C14 | N11 | 179.7° | 179.7° |
| C15 | C16 | C17 | H12 | 179.6° | 180.0° |
| C17 | N18 | C19 | C14 | 0.6° | 0.1° |
| C17 | N18 | C19 | H13 | 179.4° | 179.8° |
| C15 | C14 | C19 | N18 | 1.1° | 0.0° |
| C15 | C14 | C19 | N11 | 179.5° | 179.7° |
| C15 | C14 | N11 | C10 | 10.5° | 55.8° |
| C15 | C14 | N11 | C12 | 137.1° | 179.6° |
| C15 | C14 | C19 | H13 | 178.9° | 179.8° |
| N18 | C19 | C14 | H13 | 180.0° | 179.7° |
| N18 | C19 | C14 | N11 | 179.4° | 179.7° |
| C19 | N18 | C17 | H12 | 179.8° | 180.0° |
| C19 | C14 | N11 | C10 | 169.0° | 124.0° |
| C19 | C14 | N11 | C12 | 42.4° | 0.1° |
| C19 | C14 | C15 | H5 | 179.1° | 179.9° |
| C14 | N11 | C10 | C8 | 165.2° | 174.6° |
| C14 | N11 | C10 | C12 | 125.3° | 123.9° |
| C14 | N11 | C12 | C13 | 179.2° | 164.5° |
| C14 | N11 | C12 | H1 | 59.7° | 44.4° |
| C14 | N11 | C12 | H2 | 58.1° | 75.5° |
| N11 | C14 | C15 | H5 | 0.3° | 0.2° |
| C14 | N11 | C10 | H10 | 45.0° | 54.8° |
| C14 | N11 | C10 | H11 | 74.7° | 65.7° |
| N11 | C14 | C19 | H13 | 0.6° | 0.0° |
| C8 | C10 | N11 | H10 | 120.2° | 119.8° |
| C8 | C10 | N11 | H11 | 120.2° | 119.7° |
| C10 | C8 | S9 | C7 | 178.9° | 180.0° |
| C10 | C8 | S9 | C5 | 179.2° | 179.9° |
| C8 | C10 | N11 | C12 | 39.9° | 50.7° |
| C10 | C8 | C7 | N6 | 178.7° | 180.0° |
| C10 | C8 | C7 | C13 | 1.6° | 0.1° |
| C8 | C10 | H10 | H11 | 119.5° | 120.5° |
| N11 | C10 | C8 | S9 | 166.5° | 164.0° |
| N11 | C10 | C8 | C7 | 14.8° | 16.0° |
| C10 | N11 | C12 | C13 | 56.5° | 71.7° |
| C10 | N11 | C12 | H1 | 64.6° | 168.3° |
| C10 | N11 | C12 | H2 | 177.7° | 48.4° |
| N11 | C10 | H10 | H11 | 119.5° | 120.5° |
| C8 | S9 | C5 | N4 | 178.6° | 180.0° |
| C8 | S9 | C5 | N6 | 0.8° | 0.0° |
| S9 | C8 | C7 | N6 | 0.2° | 0.0° |
| S9 | C8 | C7 | C13 | 179.5° | 179.9° |
| S9 | C8 | C10 | H10 | 73.3° | 76.2° |
| S9 | C8 | C10 | H11 | 46.3° | 44.3° |
| C5 | S9 | C8 | C7 | 0.4° | 0.0° |
| S9 | C5 | N4 | C2 | 6.2° | 0.0° |
| S9 | C5 | N4 | N6 | 177.5° | 180.0° |
| S9 | C5 | N6 | C7 | 1.1° | 0.0° |
| S9 | C5 | N4 | H9 | 173.8° | 179.9° |
| O3 | C2 | C1 | N4 | 179.7° | 179.9° |
| O3 | C2 | N4 | C5 | 2.3° | 0.1° |
| O3 | C2 | C1 | H6 | 0.0° | 119.9° |
| O3 | C2 | C1 | H7 | 120.0° | 0.0° |
| O3 | C2 | C1 | H8 | 120.0° | 120.0° |
| O3 | C2 | N4 | H9 | 177.7° | 179.9° |
| C8 | C7 | C13 | C12 | 12.9° | 16.7° |
| C8 | C7 | N6 | C5 | 0.9° | 0.0° |
| C8 | C7 | N6 | C13 | 179.7° | 179.9° |
| C8 | C7 | C13 | H3 | 132.8° | 136.4° |
| C8 | C7 | C13 | H4 | 107.0° | 103.0° |
| C7 | C8 | C10 | H10 | 105.4° | 103.8° |
| C7 | C8 | C10 | H11 | 135.0° | 135.7° |
| N11 | C12 | C13 | H1 | 121.1° | 120.1° |
| N11 | C12 | C13 | H2 | 121.1° | 120.0° |
| N11 | C12 | C13 | C7 | 39.9° | 50.4° |
| N11 | C12 | H1 | H2 | 116.5° | 119.9° |
| N11 | C12 | C13 | H3 | 159.8° | 170.1° |
| N11 | C12 | C13 | H4 | 80.0° | 69.3° |
| C12 | N11 | C10 | H10 | 80.3° | 69.0° |
| C12 | N11 | C10 | H11 | 160.1° | 170.4° |
| C1 | C2 | N4 | C5 | 178.1° | 180.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N4 | H9 | 2.0° | 0.0° |
| C2 | N4 | C5 | H9 | 180.0° | 180.0° |
| C2 | N4 | C5 | N6 | 176.3° | 179.9° |
| N4 | C2 | C1 | H6 | 179.7° | 60.0° |
| N4 | C2 | C1 | H7 | 60.3° | 179.9° |
| N4 | C2 | C1 | H8 | 59.6° | 60.1° |
| C12 | C13 | C7 | N6 | 167.5° | 163.2° |
| C12 | C13 | C7 | H3 | 119.9° | 119.7° |
| C12 | C13 | C7 | H4 | 119.9° | 119.7° |
| C13 | C12 | H1 | H2 | 116.5° | 119.9° |
| C12 | C13 | H3 | H4 | 120.2° | 120.6° |
| N4 | C5 | N6 | C7 | 179.0° | 180.0° |
| C5 | N6 | C7 | C13 | 178.8° | 179.9° |
| N6 | C5 | N4 | H9 | 3.7° | 0.1° |
| N6 | C7 | C13 | H3 | 47.5° | 43.6° |
| N6 | C7 | C13 | H4 | 72.6° | 77.1° |
| C7 | C13 | C12 | H1 | 81.2° | 170.5° |
| C7 | C13 | C12 | H2 | 161.0° | 69.6° |
| C7 | C13 | H3 | H4 | 120.2° | 120.7° |
| H1 | C12 | C13 | H3 | 38.7° | 69.8° |
| H1 | C12 | C13 | H4 | 158.8° | 50.8° |
| H2 | C12 | C13 | H3 | 79.0° | 50.1° |
| H2 | C12 | C13 | H4 | 41.1° | 170.7° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
