0JB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | doub | 1.30Å | 1.35Å | Aromatic |
| N23 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | N21 | sing | 1.36Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| N21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.49Å | |
| N1 | N5 | sing | 1.28Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.36Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.33Å | |
| N12 | C8 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C2 | C6 | sing | 1.48Å | 1.47Å | |
| C2 | N3 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | N3 | sing | 1.41Å | 1.35Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | H1 | sing | 0.97Å | 1.00Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N23 | C19 | 108.1° | 109.5° |
| N23 | C22 | N21 | 110.9° | 110.0° |
| N23 | C22 | H2 | 124.6° | 125.0° |
| N23 | C19 | C18 | 132.4° | 133.5° |
| N23 | C19 | C20 | 106.6° | 106.9° |
| C22 | N21 | C20 | 106.8° | 107.4° |
| C22 | N21 | H1 | 126.6° | 126.3° |
| N21 | C22 | H2 | 124.5° | 125.0° |
| C18 | C19 | C20 | 121.0° | 119.6° |
| C19 | C18 | C17 | 118.1° | 120.1° |
| C19 | C18 | H4 | 120.9° | 119.9° |
| C19 | C20 | N21 | 107.5° | 106.1° |
| C19 | C20 | C15 | 118.9° | 119.8° |
| N21 | C20 | C15 | 133.6° | 134.1° |
| C20 | N21 | H1 | 126.6° | 126.3° |
| C18 | C17 | C16 | 120.9° | 120.7° |
| C17 | C18 | H4 | 120.9° | 119.9° |
| C18 | C17 | H5 | 119.5° | 119.7° |
| C20 | C15 | C16 | 119.6° | 119.5° |
| C20 | C15 | C13 | 121.8° | 120.3° |
| C17 | C16 | C15 | 121.4° | 120.3° |
| C16 | C17 | H5 | 119.5° | 119.7° |
| C17 | C16 | H6 | 119.3° | 119.8° |
| C16 | C15 | C13 | 118.5° | 120.2° |
| C15 | C16 | H6 | 119.3° | 119.9° |
| C15 | C13 | N12 | 116.6° | 120.0° |
| C15 | C13 | O14 | 119.7° | 120.0° |
| N5 | N1 | C2 | 107.2° | 110.5° |
| N1 | N5 | N4 | 106.3° | 110.4° |
| N1 | C2 | C6 | 125.9° | 126.5° |
| N1 | C2 | N3 | 109.5° | 107.1° |
| N5 | N4 | N3 | 108.6° | 106.8° |
| C13 | N12 | C8 | 126.1° | 120.0° |
| N12 | C13 | O14 | 123.6° | 120.0° |
| C13 | N12 | H7 | 116.9° | 120.0° |
| N12 | C8 | C7 | 118.2° | 120.0° |
| N12 | C8 | C9 | 121.7° | 120.0° |
| C8 | N12 | H7 | 117.0° | 120.0° |
| C8 | C7 | C6 | 119.3° | 119.8° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H8 | 120.3° | 120.1° |
| C7 | C6 | C2 | 118.4° | 120.1° |
| C7 | C6 | C11 | 122.0° | 119.8° |
| C6 | C7 | H8 | 120.3° | 120.1° |
| C6 | C2 | N3 | 124.6° | 126.5° |
| C2 | C6 | C11 | 119.6° | 120.1° |
| C2 | N3 | N4 | 108.4° | 105.2° |
| C2 | N3 | H12 | 125.8° | 127.4° |
| C8 | C9 | C10 | 118.1° | 120.2° |
| C8 | C9 | H9 | 121.0° | 119.9° |
| N4 | N3 | H12 | 125.8° | 127.4° |
| C6 | C11 | C10 | 117.0° | 120.0° |
| C6 | C11 | H11 | 121.5° | 120.0° |
| C9 | C10 | C11 | 123.4° | 120.2° |
| C10 | C9 | H9 | 120.9° | 119.9° |
| C9 | C10 | H10 | 118.3° | 119.9° |
| C11 | C10 | H10 | 118.3° | 119.9° |
| C10 | C11 | H11 | 121.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | N21 | H2 | 180.0° | 180.0° |
| C22 | N23 | C19 | C18 | 178.5° | 179.9° |
| C22 | N23 | C19 | C20 | 2.5° | 0.0° |
| N23 | C22 | N21 | C20 | 3.7° | 0.0° |
| N23 | C22 | N21 | H1 | 176.3° | 180.0° |
| C19 | N23 | C22 | N21 | 4.0° | 0.0° |
| N23 | C19 | C18 | C20 | 178.8° | 179.9° |
| N23 | C19 | C20 | N21 | 0.3° | 0.0° |
| N23 | C19 | C18 | C17 | 177.7° | 179.9° |
| N23 | C19 | C20 | C15 | 177.3° | 180.0° |
| C19 | N23 | C22 | H2 | 176.1° | 180.0° |
| N23 | C19 | C18 | H4 | 2.3° | 0.1° |
| C22 | N21 | C20 | C19 | 2.1° | 0.0° |
| C22 | N21 | C20 | H1 | 180.0° | 180.0° |
| C22 | N21 | C20 | C15 | 179.1° | 180.0° |
| C18 | C19 | C20 | N21 | 179.4° | 180.0° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 1.8° | 0.1° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | H5 | 179.3° | 180.0° |
| C19 | C20 | N21 | C15 | 177.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.1° | 0.0° |
| C19 | C20 | C15 | C16 | 2.1° | 0.0° |
| C19 | C20 | C15 | C13 | 178.9° | 179.7° |
| C19 | C20 | N21 | H1 | 177.9° | 180.0° |
| C20 | C19 | C18 | H4 | 178.8° | 180.0° |
| N21 | C20 | C15 | C16 | 178.8° | 180.0° |
| N21 | C20 | C15 | C13 | 4.3° | 0.3° |
| C20 | N21 | C22 | H2 | 176.3° | 180.0° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.0° |
| C18 | C17 | C16 | H6 | 179.0° | 179.6° |
| C20 | C15 | C16 | C17 | 1.7° | 0.0° |
| C20 | C15 | C16 | C13 | 177.0° | 179.7° |
| C20 | C15 | C13 | N12 | 7.9° | 179.4° |
| C20 | C15 | C13 | O14 | 174.1° | 0.3° |
| C15 | C20 | N21 | H1 | 0.9° | 0.0° |
| C20 | C15 | C16 | H6 | 178.3° | 179.7° |
| C17 | C16 | C15 | H6 | 180.0° | 179.7° |
| C17 | C16 | C15 | C13 | 178.6° | 179.7° |
| C16 | C17 | C18 | H4 | 179.3° | 180.0° |
| C16 | C15 | C13 | N12 | 169.0° | 0.3° |
| C16 | C15 | C13 | O14 | 9.0° | 180.0° |
| C15 | C16 | C17 | H5 | 179.1° | 180.0° |
| C15 | C13 | N12 | O14 | 177.9° | 179.7° |
| C15 | C13 | N12 | C8 | 176.9° | 175.1° |
| C13 | C15 | C16 | H6 | 1.4° | 0.0° |
| C15 | C13 | N12 | H7 | 3.1° | 5.0° |
| N5 | N1 | C2 | C6 | 179.7° | 179.9° |
| N5 | N1 | C2 | N3 | 1.5° | 0.4° |
| N1 | N5 | N4 | N3 | 2.6° | 0.3° |
| C2 | N1 | N5 | N4 | 2.5° | 0.4° |
| N1 | C2 | C6 | C7 | 21.8° | 0.3° |
| N1 | C2 | C6 | N3 | 178.6° | 179.7° |
| N1 | C2 | N3 | N4 | 0.1° | 0.2° |
| N1 | C2 | C6 | C11 | 156.6° | 179.8° |
| N1 | C2 | N3 | H12 | 179.9° | 179.8° |
| N5 | N4 | N3 | C2 | 1.7° | 0.0° |
| N5 | N4 | N3 | H12 | 178.3° | 180.0° |
| C13 | N12 | C8 | H7 | 180.0° | 179.9° |
| C13 | N12 | C8 | C7 | 150.5° | 35.3° |
| C13 | N12 | C8 | C9 | 30.9° | 144.9° |
| N12 | C8 | C7 | C9 | 178.7° | 179.8° |
| N12 | C8 | C7 | C6 | 177.6° | 180.0° |
| C8 | N12 | C13 | O14 | 1.0° | 4.6° |
| N12 | C8 | C9 | C10 | 178.1° | 179.9° |
| N12 | C8 | C7 | H8 | 2.4° | 0.1° |
| N12 | C8 | C9 | H9 | 1.9° | 0.1° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C2 | 179.2° | 180.0° |
| C8 | C7 | C6 | C11 | 2.4° | 0.1° |
| C7 | C8 | C9 | C10 | 3.3° | 0.2° |
| C7 | C8 | N12 | H7 | 29.5° | 144.6° |
| C7 | C8 | C9 | H9 | 176.7° | 179.7° |
| C7 | C6 | C2 | C11 | 178.5° | 179.9° |
| C7 | C6 | C2 | N3 | 159.6° | 180.0° |
| C6 | C7 | C8 | C9 | 3.8° | 0.3° |
| C7 | C6 | C11 | C10 | 0.4° | 0.2° |
| C7 | C6 | C11 | H11 | 179.6° | 179.9° |
| O14 | C13 | N12 | H7 | 179.0° | 175.4° |
| C6 | C2 | N3 | N4 | 178.7° | 180.0° |
| C2 | C6 | C11 | C10 | 178.8° | 179.7° |
| C2 | C6 | C7 | H8 | 0.8° | 0.1° |
| C2 | C6 | C11 | H11 | 1.2° | 0.0° |
| C6 | C2 | N3 | H12 | 1.3° | 0.0° |
| C2 | N3 | N4 | H12 | 180.0° | 180.0° |
| N3 | C2 | C6 | C11 | 22.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.4° | 0.1° |
| C9 | C8 | N12 | H7 | 149.1° | 35.2° |
| C9 | C8 | C7 | H8 | 176.2° | 179.8° |
| C8 | C9 | C10 | H10 | 178.7° | 179.9° |
| C6 | C11 | C10 | C9 | 0.0° | 0.3° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | H8 | 177.6° | 180.0° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 178.6° | 180.0° |
| H1 | N21 | C22 | H2 | 3.7° | 0.1° |
| H4 | C18 | C17 | H5 | 0.7° | 0.0° |
| H5 | C17 | C16 | H6 | 0.9° | 0.3° |
| H9 | C9 | C10 | H10 | 1.3° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
