DR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C15 | sing | 1.42Å | 1.39Å | Aromatic |
| N8 | C9 | doub | 1.33Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C9 | C14 | sing | 1.47Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.26Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| N16 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 119.8° | 119.8° |
| C2 | C1 | HC1 | 119.4° | 120.2° |
| C1 | C2 | C3 | 120.9° | 120.8° |
| C1 | C2 | HC2 | 119.2° | 119.6° |
| C17 | C1 | HC1 | 120.8° | 120.0° |
| C1 | C17 | C5 | 118.9° | 119.3° |
| C1 | C17 | N16 | 124.6° | 120.5° |
| C3 | C2 | HC2 | 120.0° | 119.6° |
| C2 | C3 | C4 | 119.2° | 120.7° |
| C2 | C3 | HC3 | 120.6° | 119.7° |
| C4 | C3 | HC3 | 120.2° | 119.7° |
| C3 | C4 | C5 | 119.8° | 119.8° |
| C3 | C4 | HC4 | 120.2° | 120.1° |
| C5 | C4 | HC4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 116.9° | 120.6° |
| C4 | C5 | C17 | 121.4° | 119.6° |
| C6 | C5 | C17 | 121.7° | 119.8° |
| C5 | C6 | C7 | 116.6° | 119.2° |
| C5 | C6 | HC6 | 122.2° | 120.4° |
| C5 | C17 | N16 | 116.5° | 120.2° |
| C7 | C6 | HC6 | 121.2° | 120.4° |
| C6 | C7 | N8 | 124.4° | 131.4° |
| C6 | C7 | C15 | 122.5° | 119.3° |
| N8 | C7 | C15 | 113.0° | 109.3° |
| C7 | N8 | C9 | 104.4° | 110.8° |
| C7 | C15 | C14 | 105.8° | 106.4° |
| C7 | C15 | N16 | 118.8° | 120.7° |
| N8 | C9 | C10 | 133.0° | 133.9° |
| N8 | C9 | C14 | 108.3° | 107.7° |
| C10 | C9 | C14 | 118.7° | 118.4° |
| C9 | C10 | C11 | 119.0° | 119.7° |
| C9 | C10 | H10 | 122.5° | 120.1° |
| C9 | C14 | C13 | 121.4° | 119.2° |
| C9 | C14 | C15 | 108.5° | 105.8° |
| C11 | C10 | H10 | 118.5° | 120.2° |
| C10 | C11 | C12 | 121.5° | 121.8° |
| C10 | C11 | H11 | 119.0° | 119.2° |
| C12 | C11 | H11 | 119.5° | 119.1° |
| C11 | C12 | C13 | 119.3° | 121.4° |
| C11 | C12 | H12 | 120.0° | 119.3° |
| C13 | C12 | H12 | 120.7° | 119.3° |
| C12 | C13 | C14 | 120.0° | 119.5° |
| C12 | C13 | H13 | 120.3° | 120.3° |
| C14 | C13 | H13 | 119.6° | 120.2° |
| C13 | C14 | C15 | 130.1° | 135.0° |
| C14 | C15 | N16 | 135.4° | 132.9° |
| C15 | N16 | C17 | 124.0° | 120.7° |
| C15 | N16 | C18 | 119.4° | 119.6° |
| C17 | N16 | C18 | 116.6° | 119.7° |
| N16 | C18 | H181 | 108.6° | 109.4° |
| N16 | C18 | H182 | 119.4° | 109.5° |
| N16 | C18 | H183 | 108.7° | 109.5° |
| H181 | C18 | H182 | 108.7° | 109.4° |
| H181 | C18 | H183 | 101.3° | 109.4° |
| H182 | C18 | H183 | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.9° | 179.9° |
| C2 | C1 | C17 | C5 | 0.0° | 0.0° |
| C2 | C1 | C17 | N16 | 180.0° | 180.0° |
| C17 | C1 | C2 | C3 | 0.1° | 0.0° |
| C17 | C1 | C2 | HC2 | 179.9° | 180.0° |
| C1 | C17 | C5 | C4 | 0.0° | 0.0° |
| C1 | C17 | C5 | C6 | 180.0° | 180.0° |
| C1 | C17 | C5 | N16 | 180.0° | 180.0° |
| C1 | C17 | N16 | C15 | 180.0° | 179.8° |
| C1 | C17 | N16 | C18 | 0.0° | 0.0° |
| HC1 | C1 | C2 | C3 | 179.9° | 180.0° |
| HC1 | C1 | C2 | HC2 | 0.1° | 0.0° |
| HC1 | C1 | C17 | C5 | 180.0° | 180.0° |
| HC1 | C1 | C17 | N16 | 0.0° | 0.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | HC4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.1° |
| C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C17 | 0.0° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.9° | 179.9° |
| HC3 | C3 | C4 | HC4 | 0.1° | 0.1° |
| C4 | C5 | C6 | C17 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC6 | 0.0° | 0.1° |
| C4 | C5 | C17 | N16 | 180.0° | 180.0° |
| HC4 | C4 | C5 | C6 | 0.0° | 0.0° |
| HC4 | C4 | C5 | C17 | 180.0° | 180.0° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C15 | 0.1° | 0.2° |
| C6 | C5 | C17 | N16 | 0.1° | 0.0° |
| C17 | C5 | C6 | C7 | 0.1° | 0.0° |
| C17 | C5 | C6 | HC6 | 179.9° | 179.9° |
| C5 | C17 | N16 | C15 | 0.0° | 0.2° |
| C5 | C17 | N16 | C18 | 180.0° | 180.0° |
| C6 | C7 | N8 | C15 | 179.9° | 179.8° |
| C6 | C7 | N8 | C9 | 179.4° | 180.0° |
| C6 | C7 | C15 | C14 | 178.4° | 179.9° |
| C6 | C7 | C15 | N16 | 0.0° | 0.4° |
| HC6 | C6 | C7 | N8 | 0.0° | 0.1° |
| HC6 | C6 | C7 | C15 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 180.0° | 180.0° |
| C7 | N8 | C9 | C14 | 0.7° | 0.0° |
| N8 | C7 | C15 | C14 | 1.6° | 0.3° |
| N8 | C7 | C15 | N16 | 179.9° | 179.8° |
| C15 | C7 | N8 | C9 | 0.6° | 0.2° |
| C7 | C15 | C14 | C9 | 2.0° | 0.3° |
| C7 | C15 | C14 | C13 | 179.7° | 179.9° |
| C7 | C15 | C14 | N16 | 178.0° | 179.4° |
| C7 | C15 | N16 | C17 | 0.0° | 0.4° |
| C7 | C15 | N16 | C18 | 179.9° | 179.8° |
| N8 | C9 | C10 | C14 | 179.3° | 180.0° |
| N8 | C9 | C10 | C11 | 179.4° | 180.0° |
| N8 | C9 | C10 | H10 | 0.6° | 0.0° |
| N8 | C9 | C14 | C13 | 179.6° | 180.0° |
| N8 | C9 | C14 | C15 | 1.7° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | H11 | 178.9° | 180.0° |
| C10 | C9 | C14 | C13 | 1.0° | 0.0° |
| C10 | C9 | C14 | C15 | 178.9° | 179.8° |
| C14 | C9 | C10 | C11 | 1.4° | 0.0° |
| C14 | C9 | C10 | H10 | 178.6° | 180.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C9 | C14 | C13 | C15 | 177.4° | 179.8° |
| C9 | C14 | C13 | H13 | 179.8° | 180.0° |
| C9 | C14 | C15 | N16 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| H10 | C10 | C11 | C12 | 178.9° | 180.0° |
| H10 | C10 | C11 | H11 | 1.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.6° | 179.8° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | N16 | 2.3° | 0.5° |
| H13 | C13 | C14 | C15 | 2.4° | 0.2° |
| C14 | C15 | N16 | C17 | 177.8° | 179.7° |
| C14 | C15 | N16 | C18 | 2.2° | 0.5° |
| C15 | N16 | C17 | C18 | 180.0° | 179.8° |
| C15 | N16 | C18 | H181 | 54.7° | 149.4° |
| C15 | N16 | C18 | H182 | 180.0° | 29.5° |
| C15 | N16 | C18 | H183 | 54.7° | 90.6° |
| C17 | N16 | C18 | H181 | 125.3° | 30.8° |
| C17 | N16 | C18 | H182 | 0.0° | 150.7° |
| C17 | N16 | C18 | H183 | 125.3° | 89.2° |
| N16 | C18 | H181 | H182 | 131.4° | 120.0° |
| N16 | C18 | H181 | H183 | 114.3° | 120.0° |
| N16 | C18 | H182 | H183 | 125.2° | 120.1° |
| H181 | C18 | H182 | H183 | 109.4° | 120.0° |
