RJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.39Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| C3 | O8 | doub | 1.21Å | 1.26Å | |
| C3 | C7 | sing | 1.52Å | 1.48Å | |
| C4 | O10 | doub | 1.21Å | 1.24Å | |
| C4 | N9 | sing | 1.34Å | 1.40Å | |
| N9 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | O16 | doub | 1.21Å | 1.23Å | |
| C13 | C7 | sing | 1.52Å | 1.44Å | |
| C7 | C14 | sing | 1.51Å | 1.44Å | |
| C14 | O18 | doub | 1.21Å | 1.28Å | |
| C14 | N17 | sing | 1.35Å | 1.37Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C6 | C2 | 119.9° | 119.9° |
| C6 | C12 | C15 | 119.9° | 120.1° |
| C12 | C6 | H6 | 120.0° | 120.0° |
| C6 | C12 | H12 | 120.0° | 120.0° |
| C6 | C2 | C5 | 118.8° | 119.9° |
| C6 | C2 | N1 | 123.5° | 120.0° |
| C2 | C6 | H6 | 120.0° | 120.0° |
| C12 | C15 | C11 | 120.3° | 120.1° |
| C15 | C12 | H12 | 120.0° | 120.0° |
| C12 | C15 | H15 | 119.8° | 120.0° |
| C15 | C11 | C5 | 119.4° | 120.1° |
| C11 | C15 | H15 | 119.8° | 119.9° |
| C15 | C11 | H11 | 120.3° | 120.0° |
| C11 | C5 | C2 | 121.6° | 119.9° |
| C5 | C11 | H11 | 120.3° | 120.0° |
| C11 | C5 | H5 | 119.2° | 120.1° |
| C5 | C2 | N1 | 117.7° | 120.1° |
| C2 | C5 | H5 | 119.2° | 120.0° |
| C2 | N1 | C3 | 120.2° | 119.0° |
| C2 | N1 | C4 | 119.5° | 119.0° |
| C3 | N1 | C4 | 120.3° | 122.0° |
| N1 | C3 | O8 | 118.2° | 121.2° |
| N1 | C3 | C7 | 121.3° | 117.5° |
| N1 | C4 | O10 | 122.2° | 117.6° |
| N1 | C4 | N9 | 119.8° | 124.7° |
| O8 | C3 | C7 | 119.3° | 121.2° |
| C3 | C7 | C13 | 114.1° | 116.2° |
| C3 | C7 | C14 | 116.0° | 108.1° |
| C3 | C7 | H7 | 101.2° | 108.1° |
| O10 | C4 | N9 | 117.7° | 117.6° |
| C4 | N9 | C13 | 122.3° | 121.9° |
| C4 | N9 | H9 | 118.8° | 119.0° |
| N9 | C13 | O16 | 115.5° | 121.2° |
| N9 | C13 | C7 | 119.1° | 117.6° |
| C13 | N9 | H9 | 118.8° | 119.1° |
| O16 | C13 | C7 | 123.6° | 121.2° |
| C13 | C7 | C14 | 118.5° | 108.1° |
| C13 | C7 | H7 | 101.5° | 108.2° |
| C7 | C14 | O18 | 122.7° | 120.0° |
| C7 | C14 | N17 | 112.8° | 120.0° |
| C14 | C7 | H7 | 101.4° | 107.8° |
| O18 | C14 | N17 | 124.1° | 120.1° |
| C14 | N17 | H171 | 120.0° | 120.1° |
| C14 | N17 | H172 | 120.0° | 119.9° |
| H171 | N17 | H172 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C6 | C2 | H6 | 180.0° | 179.7° |
| C6 | C12 | C15 | H12 | 180.0° | 179.9° |
| C6 | C12 | C15 | C11 | 0.0° | 0.1° |
| C12 | C6 | C2 | C5 | 0.1° | 0.0° |
| C12 | C6 | C2 | N1 | 179.5° | 179.9° |
| C6 | C12 | C15 | H15 | 180.0° | 180.0° |
| C2 | C6 | C12 | C15 | 0.4° | 0.1° |
| C6 | C2 | C5 | C11 | 0.6° | 0.0° |
| C6 | C2 | C5 | N1 | 179.5° | 180.0° |
| C6 | C2 | N1 | C3 | 81.9° | 89.9° |
| C6 | C2 | N1 | C4 | 98.6° | 89.9° |
| C2 | C6 | C12 | H12 | 179.6° | 179.9° |
| C6 | C2 | C5 | H5 | 179.4° | 180.0° |
| C12 | C15 | C11 | H15 | 180.0° | 179.9° |
| C12 | C15 | C11 | C5 | 0.7° | 0.1° |
| C15 | C12 | C6 | H6 | 179.6° | 179.8° |
| C12 | C15 | C11 | H11 | 179.3° | 180.0° |
| C15 | C11 | C5 | H11 | 180.0° | 179.9° |
| C15 | C11 | C5 | C2 | 1.0° | 0.0° |
| C11 | C15 | C12 | H12 | 180.0° | 180.0° |
| C15 | C11 | C5 | H5 | 179.0° | 180.0° |
| C11 | C5 | C2 | H5 | 180.0° | 180.0° |
| C11 | C5 | C2 | N1 | 178.9° | 179.9° |
| C5 | C11 | C15 | H15 | 179.3° | 180.0° |
| C5 | C2 | N1 | C3 | 97.5° | 90.1° |
| C5 | C2 | N1 | C4 | 81.9° | 90.1° |
| C5 | C2 | C6 | H6 | 179.9° | 179.7° |
| C2 | C5 | C11 | H11 | 179.0° | 179.9° |
| C2 | N1 | C3 | C4 | 179.5° | 179.8° |
| C2 | N1 | C3 | O8 | 3.5° | 0.1° |
| C2 | N1 | C3 | C7 | 171.1° | 180.0° |
| C2 | N1 | C4 | O10 | 2.1° | 0.0° |
| C2 | N1 | C4 | N9 | 175.6° | 180.0° |
| N1 | C2 | C6 | H6 | 0.5° | 0.2° |
| N1 | C2 | C5 | H5 | 1.1° | 0.1° |
| N1 | C3 | O8 | C7 | 167.9° | 179.9° |
| C3 | N1 | C4 | O10 | 178.4° | 179.8° |
| C3 | N1 | C4 | N9 | 4.9° | 0.2° |
| N1 | C3 | C7 | C13 | 16.0° | 0.0° |
| N1 | C3 | C7 | C14 | 159.1° | 121.7° |
| N1 | C3 | C7 | H7 | 92.1° | 121.8° |
| C4 | N1 | C3 | O8 | 177.1° | 179.7° |
| C4 | N1 | C3 | C7 | 9.4° | 0.2° |
| N1 | C4 | O10 | N9 | 173.7° | 180.0° |
| N1 | C4 | N9 | C13 | 8.4° | 0.0° |
| N1 | C4 | N9 | H9 | 171.6° | 180.0° |
| O8 | C3 | C7 | C13 | 176.5° | 179.9° |
| O8 | C3 | C7 | C14 | 33.4° | 58.2° |
| O8 | C3 | C7 | H7 | 75.4° | 58.3° |
| C3 | C7 | C13 | N9 | 18.8° | 0.2° |
| C3 | C7 | C13 | O16 | 177.0° | 180.0° |
| C3 | C7 | C13 | C14 | 142.2° | 121.7° |
| C3 | C7 | C13 | H7 | 107.9° | 121.8° |
| C3 | C7 | C14 | H7 | 108.6° | 116.7° |
| C3 | C7 | C14 | O18 | 15.8° | 0.0° |
| C3 | C7 | C14 | N17 | 171.1° | 180.0° |
| O10 | C4 | N9 | C13 | 177.8° | 180.0° |
| O10 | C4 | N9 | H9 | 2.2° | 0.0° |
| C4 | N9 | C13 | H9 | 180.0° | 180.0° |
| C4 | N9 | C13 | O16 | 178.5° | 180.0° |
| C4 | N9 | C13 | C7 | 16.0° | 0.2° |
| N9 | C13 | O16 | C7 | 164.8° | 179.8° |
| N9 | C13 | C7 | C14 | 161.0° | 121.6° |
| N9 | C13 | C7 | H7 | 89.1° | 121.9° |
| O16 | C13 | C7 | C14 | 34.8° | 58.2° |
| O16 | C13 | C7 | H7 | 75.1° | 58.3° |
| O16 | C13 | N9 | H9 | 1.5° | 0.0° |
| C13 | C7 | C14 | H7 | 109.9° | 116.7° |
| C13 | C7 | C14 | O18 | 157.3° | 126.6° |
| C13 | C7 | C14 | N17 | 29.6° | 53.4° |
| C7 | C13 | N9 | H9 | 164.0° | 179.8° |
| C7 | C14 | O18 | N17 | 172.4° | 179.9° |
| C7 | C14 | N17 | H171 | 173.0° | 0.0° |
| C7 | C14 | N17 | H172 | 7.0° | 180.0° |
| O18 | C14 | C7 | H7 | 92.8° | 116.7° |
| O18 | C14 | N17 | H171 | 0.0° | 180.0° |
| O18 | C14 | N17 | H172 | 180.0° | 0.0° |
| N17 | C14 | C7 | H7 | 80.3° | 63.3° |
| C14 | N17 | H171 | H172 | 180.0° | 180.0° |
| H6 | C6 | C12 | H12 | 0.4° | 0.4° |
| H12 | C12 | C15 | H15 | 0.0° | 0.1° |
| H15 | C15 | C11 | H11 | 0.7° | 0.1° |
| H11 | C11 | C5 | H5 | 1.0° | 0.1° |
