0J6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| N21 | C18 | doub | 1.32Å | 1.36Å | Aromatic |
| N21 | N22 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.47Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| N22 | C23 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | N4 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.36Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.50Å | |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| N12 | C8 | sing | 1.40Å | 1.40Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.24Å | |
| C2 | C6 | sing | 1.48Å | 1.47Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | N1 | sing | 1.28Å | 1.35Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| N22 | H3 | sing | 0.97Å | 1.00Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 118.7° | 119.9° |
| C17 | C18 | N21 | 132.1° | 134.4° |
| C17 | C18 | C19 | 121.8° | 119.0° |
| C18 | C17 | H4 | 120.6° | 120.1° |
| C17 | C16 | C15 | 119.7° | 121.6° |
| C16 | C17 | H4 | 120.6° | 120.0° |
| C17 | C16 | H5 | 120.2° | 119.2° |
| C18 | N21 | N22 | 109.8° | 109.1° |
| N21 | C18 | C19 | 106.0° | 106.7° |
| N21 | N22 | C23 | 109.5° | 110.0° |
| N21 | N22 | H3 | 125.3° | 125.0° |
| C18 | C19 | C23 | 109.5° | 106.4° |
| C18 | C19 | C20 | 120.2° | 118.9° |
| C16 | C15 | C20 | 120.6° | 121.2° |
| C16 | C15 | C13 | 121.7° | 119.4° |
| C15 | C16 | H5 | 120.1° | 119.2° |
| N22 | C23 | C19 | 105.2° | 107.9° |
| N22 | C23 | H2 | 127.4° | 126.0° |
| C23 | N22 | H3 | 125.2° | 125.0° |
| C23 | C19 | C20 | 130.3° | 134.7° |
| C19 | C23 | H2 | 127.4° | 126.1° |
| C19 | C20 | C15 | 118.9° | 119.4° |
| C19 | C20 | H1 | 120.6° | 120.3° |
| N4 | N3 | C2 | 106.4° | 105.2° |
| N3 | N4 | N5 | 108.4° | 106.8° |
| N4 | N3 | H11 | 126.8° | 127.4° |
| N3 | C2 | C6 | 125.2° | 126.4° |
| N3 | C2 | N1 | 109.5° | 107.0° |
| C2 | N3 | H11 | 126.8° | 127.4° |
| N4 | N5 | N1 | 107.5° | 110.4° |
| C20 | C15 | C13 | 117.5° | 119.4° |
| C15 | C20 | H1 | 120.6° | 120.3° |
| C15 | C13 | N12 | 118.9° | 120.0° |
| C15 | C13 | O14 | 119.9° | 120.0° |
| C13 | N12 | C8 | 124.5° | 120.0° |
| N12 | C13 | O14 | 121.2° | 120.0° |
| C13 | N12 | H6 | 117.8° | 120.0° |
| N12 | C8 | C7 | 117.5° | 120.0° |
| N12 | C8 | C9 | 122.3° | 120.0° |
| C8 | N12 | H6 | 117.7° | 120.0° |
| C8 | C7 | C6 | 118.9° | 119.8° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H7 | 120.6° | 120.1° |
| C7 | C6 | C2 | 119.1° | 120.1° |
| C7 | C6 | C11 | 122.6° | 119.8° |
| C6 | C7 | H7 | 120.6° | 120.1° |
| C6 | C2 | N1 | 125.3° | 126.5° |
| C2 | C6 | C11 | 118.3° | 120.1° |
| C2 | N1 | N5 | 108.3° | 110.5° |
| C8 | C9 | C10 | 118.8° | 120.2° |
| C8 | C9 | H8 | 120.6° | 119.9° |
| C6 | C11 | C10 | 117.2° | 120.0° |
| C6 | C11 | H10 | 121.4° | 119.9° |
| C9 | C10 | C11 | 122.3° | 120.2° |
| C10 | C9 | H8 | 120.6° | 119.9° |
| C9 | C10 | H9 | 118.8° | 119.8° |
| C11 | C10 | H9 | 118.8° | 119.9° |
| C10 | C11 | H10 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H4 | 180.0° | 179.8° |
| C17 | C18 | N21 | C19 | 179.9° | 180.0° |
| C17 | C18 | N21 | N22 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 2.1° | 0.5° |
| C17 | C18 | C19 | C23 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | H5 | 177.9° | 180.0° |
| C16 | C17 | C18 | N21 | 179.2° | 179.8° |
| C16 | C17 | C18 | C19 | 0.8° | 0.3° |
| C17 | C16 | C15 | H5 | 180.0° | 179.5° |
| C17 | C16 | C15 | C20 | 2.2° | 0.6° |
| C17 | C16 | C15 | C13 | 177.5° | 179.7° |
| C18 | N21 | N22 | C23 | 0.2° | 0.0° |
| N21 | C18 | C19 | C23 | 0.6° | 0.0° |
| N21 | C18 | C19 | C20 | 179.5° | 180.0° |
| C18 | N21 | N22 | H3 | 179.8° | 180.0° |
| N21 | C18 | C17 | H4 | 0.8° | 0.0° |
| N22 | N21 | C18 | C19 | 0.3° | 0.0° |
| N21 | N22 | C23 | H3 | 180.0° | 180.0° |
| N21 | N22 | C23 | C19 | 0.5° | 0.0° |
| N21 | N22 | C23 | H2 | 179.4° | 180.0° |
| C18 | C19 | C23 | N22 | 0.7° | 0.0° |
| C18 | C19 | C23 | C20 | 178.7° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.0° |
| C18 | C19 | C20 | H1 | 179.5° | 180.0° |
| C18 | C19 | C23 | H2 | 179.2° | 180.0° |
| C19 | C18 | C17 | H4 | 179.2° | 180.0° |
| C16 | C15 | C20 | C19 | 0.9° | 0.3° |
| C16 | C15 | C20 | C13 | 175.5° | 179.7° |
| C16 | C15 | C13 | N12 | 3.4° | 0.0° |
| C16 | C15 | C13 | O14 | 178.5° | 179.8° |
| C16 | C15 | C20 | H1 | 179.1° | 179.7° |
| C15 | C16 | C17 | H4 | 177.9° | 179.7° |
| N22 | C23 | C19 | H2 | 180.0° | 180.0° |
| N22 | C23 | C19 | C20 | 179.5° | 180.0° |
| C23 | C19 | C20 | C15 | 179.1° | 180.0° |
| C23 | C19 | C20 | H1 | 0.9° | 0.0° |
| C19 | C23 | N22 | H3 | 179.4° | 180.0° |
| C19 | C20 | C15 | H1 | 180.0° | 180.0° |
| C19 | C20 | C15 | C13 | 176.4° | 180.0° |
| C20 | C19 | C23 | H2 | 0.5° | 0.0° |
| N4 | N3 | C2 | H11 | 180.0° | 180.0° |
| N4 | N3 | C2 | C6 | 177.3° | 180.0° |
| N4 | N3 | C2 | N1 | 0.8° | 0.2° |
| N3 | N4 | N5 | N1 | 1.0° | 0.2° |
| C2 | N3 | N4 | N5 | 0.2° | 0.0° |
| N3 | C2 | C6 | C7 | 26.2° | 179.7° |
| N3 | C2 | C6 | N1 | 177.7° | 179.7° |
| N3 | C2 | N1 | N5 | 1.4° | 0.4° |
| N3 | C2 | C6 | C11 | 154.8° | 0.4° |
| N4 | N5 | N1 | C2 | 1.5° | 0.4° |
| N5 | N4 | N3 | H11 | 179.8° | 180.0° |
| C20 | C15 | C13 | N12 | 172.0° | 179.8° |
| C20 | C15 | C13 | O14 | 6.1° | 0.0° |
| C20 | C15 | C16 | H5 | 177.8° | 180.0° |
| C15 | C13 | N12 | O14 | 178.1° | 179.8° |
| C15 | C13 | N12 | C8 | 177.7° | 175.0° |
| C13 | C15 | C20 | H1 | 3.6° | 0.0° |
| C13 | C15 | C16 | H5 | 2.5° | 0.2° |
| C15 | C13 | N12 | H6 | 2.2° | 4.9° |
| C13 | N12 | C8 | H6 | 180.0° | 180.0° |
| C13 | N12 | C8 | C7 | 148.6° | 35.4° |
| C13 | N12 | C8 | C9 | 33.0° | 144.9° |
| N12 | C8 | C7 | C9 | 178.5° | 179.7° |
| N12 | C8 | C7 | C6 | 178.7° | 179.9° |
| C8 | N12 | C13 | O14 | 0.4° | 4.7° |
| N12 | C8 | C9 | C10 | 177.2° | 179.9° |
| N12 | C8 | C7 | H7 | 1.3° | 0.0° |
| N12 | C8 | C9 | H8 | 2.8° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C2 | 179.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 4.4° | 0.2° |
| C7 | C8 | N12 | H6 | 31.4° | 144.7° |
| C7 | C8 | C9 | H8 | 175.6° | 179.8° |
| C7 | C6 | C2 | C11 | 178.9° | 179.9° |
| C7 | C6 | C2 | N1 | 156.0° | 0.0° |
| C6 | C7 | C8 | C9 | 2.8° | 0.2° |
| C7 | C6 | C11 | C10 | 1.5° | 0.2° |
| C7 | C6 | C11 | H10 | 178.5° | 180.0° |
| O14 | C13 | N12 | H6 | 179.7° | 175.3° |
| C6 | C2 | N1 | N5 | 176.6° | 179.9° |
| C2 | C6 | C11 | C10 | 179.6° | 179.7° |
| C2 | C6 | C7 | H7 | 1.0° | 0.0° |
| C2 | C6 | C11 | H10 | 0.4° | 0.0° |
| C6 | C2 | N3 | H11 | 2.7° | 0.0° |
| N1 | C2 | C6 | C11 | 22.9° | 179.9° |
| N1 | C2 | N3 | H11 | 179.2° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.0° | 0.0° |
| C9 | C8 | N12 | H6 | 147.0° | 35.1° |
| C9 | C8 | C7 | H7 | 177.2° | 179.7° |
| C8 | C9 | C10 | H9 | 177.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.2° |
| C6 | C11 | C10 | H10 | 180.0° | 179.8° |
| C11 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C11 | C10 | H9 | 179.8° | 179.8° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 179.8° | 180.0° |
| C11 | C10 | C9 | H8 | 177.0° | 180.0° |
| H2 | C23 | N22 | H3 | 0.6° | 0.0° |
| H4 | C17 | C16 | H5 | 2.1° | 0.2° |
| H8 | C9 | C10 | H9 | 3.0° | 0.0° |
| H9 | C10 | C11 | H10 | 0.1° | 0.0° |
