12R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| N12 | N11 | sing | 1.40Å | 1.41Å | |
| C10 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N9 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C4 | sing | 1.38Å | 1.39Å | |
| C5 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C15 | C14 | H1 | 120.0° | 120.1° |
| C14 | C15 | H7 | 119.8° | 119.9° |
| C14 | C13 | N12 | 119.2° | 120.1° |
| C14 | C13 | C18 | 119.5° | 119.8° |
| C13 | C14 | H1 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H7 | 119.8° | 120.0° |
| C15 | C16 | H8 | 120.0° | 119.9° |
| C13 | N12 | N11 | 117.8° | 120.0° |
| N12 | C13 | C18 | 121.1° | 120.1° |
| C13 | N12 | H6 | 107.4° | 119.9° |
| N12 | N11 | C4 | 126.0° | 119.9° |
| N12 | N11 | H5 | 105.2° | 120.0° |
| N11 | N12 | H6 | 107.3° | 120.1° |
| N9 | C10 | C5 | 112.3° | 108.5° |
| C10 | N9 | N7 | 106.0° | 109.7° |
| N9 | C10 | H2 | 123.9° | 125.8° |
| C10 | C5 | C4 | 140.4° | 134.7° |
| C10 | C5 | C6 | 104.5° | 107.0° |
| C5 | C10 | H2 | 123.8° | 125.7° |
| N9 | N7 | C6 | 111.2° | 108.2° |
| N9 | N7 | H4 | 124.4° | 125.9° |
| C13 | C18 | C17 | 119.9° | 120.0° |
| C13 | C18 | H10 | 120.0° | 120.0° |
| N11 | C4 | C5 | 120.9° | 120.8° |
| N11 | C4 | N3 | 118.0° | 120.8° |
| C4 | N11 | H5 | 105.2° | 120.0° |
| C4 | C5 | C6 | 115.1° | 118.3° |
| C5 | C4 | N3 | 121.1° | 118.4° |
| C5 | C6 | N7 | 106.0° | 106.6° |
| C5 | C6 | N1 | 124.1° | 118.8° |
| N7 | C6 | N1 | 129.9° | 134.6° |
| C6 | N7 | H4 | 124.4° | 125.8° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C17 | C16 | H8 | 120.1° | 119.9° |
| C16 | C17 | H9 | 119.9° | 119.9° |
| C4 | N3 | C2 | 116.7° | 121.2° |
| C6 | N1 | C2 | 114.5° | 120.7° |
| C18 | C17 | H9 | 119.8° | 120.0° |
| C17 | C18 | H10 | 120.0° | 120.0° |
| N3 | C2 | N1 | 128.5° | 122.7° |
| N3 | C2 | H3 | 115.7° | 118.7° |
| N1 | C2 | H3 | 115.7° | 118.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 174.6° | 180.0° |
| C15 | C14 | C13 | C18 | 1.8° | 0.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C14 | C15 | C16 | H8 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | N12 | C18 | 176.4° | 180.0° |
| C14 | C13 | N12 | N11 | 169.7° | 180.0° |
| C14 | C13 | C18 | C17 | 1.7° | 0.0° |
| C14 | C13 | N12 | H6 | 48.5° | 0.0° |
| C13 | C14 | C15 | H7 | 179.7° | 179.9° |
| C14 | C13 | C18 | H10 | 178.2° | 179.9° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.3° | 0.0° |
| C16 | C15 | C14 | H1 | 179.7° | 179.7° |
| C15 | C16 | C17 | H9 | 178.7° | 180.0° |
| C13 | N12 | N11 | H6 | 121.2° | 180.0° |
| C13 | N12 | N11 | C4 | 101.9° | 180.0° |
| N12 | C13 | C18 | C17 | 174.7° | 180.0° |
| N12 | C13 | C14 | H1 | 5.3° | 0.3° |
| C13 | N12 | N11 | H5 | 20.3° | 0.0° |
| N12 | C13 | C18 | H10 | 5.4° | 0.1° |
| N11 | N12 | C13 | C18 | 13.9° | 0.0° |
| N12 | N11 | C4 | H5 | 122.2° | 180.0° |
| N12 | N11 | C4 | C5 | 5.4° | 179.7° |
| N12 | N11 | C4 | N3 | 173.4° | 0.0° |
| N9 | C10 | C5 | H2 | 180.0° | 180.0° |
| N9 | C10 | C5 | C4 | 177.7° | 180.0° |
| N9 | C10 | C5 | C6 | 0.0° | 0.0° |
| C10 | N9 | N7 | C6 | 0.2° | 0.0° |
| C10 | N9 | N7 | H4 | 179.7° | 180.0° |
| C5 | C10 | N9 | N7 | 0.1° | 0.0° |
| C10 | C5 | C4 | N11 | 1.2° | 0.2° |
| C10 | C5 | C4 | C6 | 177.6° | 180.0° |
| C10 | C5 | C6 | N7 | 0.1° | 0.0° |
| C10 | C5 | C4 | N3 | 177.6° | 180.0° |
| C10 | C5 | C6 | N1 | 178.4° | 180.0° |
| N9 | N7 | C6 | C5 | 0.2° | 0.0° |
| N9 | N7 | C6 | H4 | 180.0° | 180.0° |
| N9 | N7 | C6 | N1 | 178.1° | 180.0° |
| N7 | N9 | C10 | H2 | 179.9° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C13 | C18 | C17 | H10 | 180.0° | 179.9° |
| C18 | C13 | C14 | H1 | 178.2° | 179.7° |
| C18 | C13 | N12 | H6 | 135.1° | 180.0° |
| C13 | C18 | C17 | H9 | 179.8° | 180.0° |
| N11 | C4 | C5 | N3 | 178.8° | 179.8° |
| N11 | C4 | C5 | C6 | 178.8° | 179.8° |
| N11 | C4 | N3 | C2 | 178.4° | 179.7° |
| C4 | N11 | N12 | H6 | 136.9° | 0.0° |
| C4 | C5 | C6 | N7 | 178.5° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C10 | H2 | 2.2° | 0.0° |
| C5 | C4 | N11 | H5 | 116.8° | 0.3° |
| C5 | C6 | N7 | N1 | 178.4° | 179.9° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C10 | H2 | 180.0° | 180.0° |
| C5 | C6 | N7 | H4 | 179.7° | 180.0° |
| N7 | C6 | N1 | C2 | 177.8° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 178.8° | 179.9° |
| C16 | C17 | C18 | H10 | 179.8° | 179.9° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| C4 | N3 | C2 | H3 | 179.1° | 180.0° |
| N3 | C4 | N11 | H5 | 64.4° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| C6 | N1 | C2 | H3 | 179.2° | 180.0° |
| N1 | C6 | N7 | H4 | 1.9° | 0.1° |
| C18 | C17 | C16 | H8 | 178.7° | 180.0° |
| N3 | C2 | N1 | H3 | 180.0° | 180.0° |
| H1 | C14 | C15 | H7 | 0.3° | 0.3° |
| H5 | N11 | N12 | H6 | 100.8° | 180.0° |
| H7 | C15 | C16 | H8 | 1.2° | 0.1° |
| H8 | C16 | C17 | H9 | 1.3° | 0.0° |
| H9 | C17 | C18 | H10 | 0.2° | 0.0° |
