A1BJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| N1 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C17 | sing | 1.36Å | 1.41Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.77Å | |
| C16 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C17 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| S1 | C12 | sing | 1.81Å | 1.86Å | |
| C19 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C8 | C1 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N2 | C15 | 111.8° | 120.7° |
| N2 | C14 | N1 | 128.8° | 122.4° |
| N2 | C14 | H10 | 115.6° | 118.8° |
| N2 | C15 | N4 | 128.4° | 135.0° |
| N2 | C15 | C16 | 125.0° | 119.1° |
| C14 | N1 | C13 | 118.4° | 121.2° |
| N1 | C14 | H10 | 115.6° | 118.8° |
| N4 | C15 | C16 | 106.7° | 106.0° |
| C15 | N4 | C17 | 106.5° | 107.5° |
| C15 | N4 | H12 | 126.7° | 126.2° |
| C15 | C16 | C13 | 117.0° | 118.2° |
| C15 | C16 | N3 | 109.1° | 107.2° |
| N1 | C13 | C16 | 119.1° | 118.4° |
| N1 | C13 | S1 | 119.4° | 120.8° |
| N4 | C17 | N3 | 112.0° | 110.0° |
| N4 | C17 | H11 | 124.0° | 125.1° |
| C17 | N4 | H12 | 126.8° | 126.3° |
| C16 | C13 | S1 | 121.5° | 120.8° |
| C13 | C16 | N3 | 133.9° | 134.6° |
| C13 | S1 | C12 | 108.0° | 100.0° |
| C16 | N3 | C17 | 105.8° | 109.4° |
| N3 | C17 | H11 | 124.0° | 125.0° |
| C19 | C18 | C11 | 121.6° | 120.1° |
| C18 | C19 | C8 | 120.9° | 119.9° |
| C18 | C19 | H14 | 119.6° | 120.1° |
| C19 | C18 | H13 | 119.2° | 120.0° |
| C18 | C11 | C12 | 121.4° | 119.8° |
| C18 | C11 | C10 | 116.9° | 120.4° |
| C11 | C18 | H13 | 119.2° | 119.9° |
| S1 | C12 | C11 | 113.4° | 109.5° |
| S1 | C12 | H9 | 108.5° | 109.4° |
| S1 | C12 | H8 | 108.5° | 109.5° |
| C19 | C8 | C1 | 122.2° | 120.2° |
| C19 | C8 | C9 | 117.8° | 119.7° |
| C8 | C19 | H14 | 119.5° | 120.0° |
| C12 | C11 | C10 | 121.8° | 119.8° |
| C11 | C12 | H9 | 108.5° | 109.5° |
| C11 | C12 | H8 | 108.5° | 109.5° |
| C11 | C10 | C9 | 121.8° | 120.1° |
| C11 | C10 | H7 | 119.1° | 119.9° |
| O1 | C1 | C8 | 116.5° | 120.0° |
| O1 | C1 | C2 | 116.1° | 120.0° |
| C1 | C8 | C9 | 120.0° | 120.1° |
| C8 | C1 | C2 | 127.4° | 120.0° |
| C8 | C9 | C10 | 121.0° | 119.9° |
| C8 | C9 | H6 | 119.5° | 120.1° |
| C10 | C9 | H6 | 119.5° | 120.1° |
| C9 | C10 | H7 | 119.1° | 119.9° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | C7 | 120.8° | 120.1° |
| C3 | C2 | C7 | 118.9° | 119.8° |
| C2 | C3 | C4 | 120.0° | 119.8° |
| C2 | C3 | H1 | 120.0° | 120.1° |
| C2 | C7 | C6 | 120.8° | 119.8° |
| C2 | C7 | H5 | 119.6° | 120.1° |
| C3 | C4 | C5 | 121.2° | 120.1° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C3 | C4 | H2 | 119.4° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C7 | C6 | H4 | 119.8° | 119.9° |
| C6 | C7 | H5 | 119.6° | 120.1° |
| C4 | C5 | C6 | 118.8° | 120.3° |
| C5 | C4 | H2 | 119.4° | 119.9° |
| C4 | C5 | H3 | 120.6° | 119.8° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C6 | C5 | H3 | 120.6° | 119.9° |
| H9 | C12 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | N1 | H10 | 180.0° | 180.0° |
| C14 | N2 | C15 | N4 | 179.9° | 180.0° |
| C14 | N2 | C15 | C16 | 0.1° | 0.0° |
| N2 | C14 | N1 | C13 | 0.3° | 0.0° |
| C15 | N2 | C14 | N1 | 0.1° | 0.0° |
| N2 | C15 | N4 | C16 | 180.0° | 180.0° |
| N2 | C15 | N4 | C17 | 180.0° | 180.0° |
| N2 | C15 | C16 | C13 | 0.0° | 0.0° |
| N2 | C15 | C16 | N3 | 179.8° | 180.0° |
| C15 | N2 | C14 | H10 | 179.9° | 180.0° |
| N2 | C15 | N4 | H12 | 0.0° | 0.0° |
| C14 | N1 | C13 | C16 | 0.4° | 0.0° |
| C14 | N1 | C13 | S1 | 179.9° | 180.0° |
| C15 | N4 | C17 | H12 | 180.0° | 180.0° |
| N4 | C15 | C16 | C13 | 180.0° | 180.0° |
| N4 | C15 | C16 | N3 | 0.2° | 0.0° |
| C15 | N4 | C17 | N3 | 0.2° | 0.0° |
| C15 | N4 | C17 | H11 | 179.8° | 180.0° |
| C15 | C16 | C13 | N1 | 0.2° | 0.0° |
| C16 | C15 | N4 | C17 | 0.1° | 0.0° |
| C15 | C16 | C13 | N3 | 179.7° | 180.0° |
| C15 | C16 | C13 | S1 | 179.8° | 180.0° |
| C15 | C16 | N3 | C17 | 0.3° | 0.0° |
| C16 | C15 | N4 | H12 | 179.9° | 180.0° |
| N1 | C13 | C16 | S1 | 179.6° | 180.0° |
| N1 | C13 | C16 | N3 | 179.5° | 180.0° |
| N1 | C13 | S1 | C12 | 53.2° | 0.0° |
| C13 | N1 | C14 | H10 | 179.7° | 180.0° |
| N4 | C17 | N3 | C16 | 0.3° | 0.0° |
| N4 | C17 | N3 | H11 | 180.0° | 180.0° |
| C13 | C16 | N3 | C17 | 180.0° | 180.0° |
| C16 | C13 | S1 | C12 | 126.4° | 180.0° |
| S1 | C13 | C16 | N3 | 0.1° | 0.0° |
| C13 | S1 | C12 | C11 | 137.9° | 180.0° |
| C13 | S1 | C12 | H9 | 17.3° | 60.0° |
| C13 | S1 | C12 | H8 | 101.5° | 60.0° |
| C16 | N3 | C17 | H11 | 179.7° | 180.0° |
| N3 | C17 | N4 | H12 | 179.8° | 180.0° |
| C19 | C18 | C11 | H13 | 180.0° | 179.7° |
| C18 | C19 | C8 | H14 | 180.0° | 179.9° |
| C19 | C18 | C11 | C12 | 179.8° | 179.9° |
| C19 | C18 | C11 | C10 | 0.3° | 0.0° |
| C18 | C19 | C8 | C1 | 179.7° | 180.0° |
| C18 | C19 | C8 | C9 | 0.2° | 0.6° |
| C18 | C11 | C12 | S1 | 110.9° | 90.0° |
| C11 | C18 | C19 | C8 | 0.3° | 0.3° |
| C18 | C11 | C12 | C10 | 179.4° | 179.9° |
| C18 | C11 | C10 | C9 | 0.3° | 0.1° |
| C18 | C11 | C12 | H9 | 9.7° | 29.9° |
| C18 | C11 | C12 | H8 | 128.5° | 150.0° |
| C11 | C18 | C19 | H14 | 179.7° | 179.8° |
| C18 | C11 | C10 | H7 | 179.7° | 180.0° |
| S1 | C12 | C11 | H9 | 120.6° | 120.0° |
| S1 | C12 | C11 | H8 | 120.6° | 120.0° |
| S1 | C12 | C11 | C10 | 68.5° | 90.1° |
| S1 | C12 | H9 | H8 | 118.2° | 120.0° |
| C19 | C8 | C1 | O1 | 21.1° | 7.5° |
| C19 | C8 | C1 | C9 | 179.5° | 179.4° |
| C19 | C8 | C9 | C10 | 0.2° | 0.6° |
| C19 | C8 | C1 | C2 | 160.2° | 172.4° |
| C19 | C8 | C9 | H6 | 179.8° | 179.7° |
| C8 | C19 | C18 | H13 | 179.7° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C11 | C12 | H9 | H8 | 118.2° | 120.0° |
| C12 | C11 | C10 | H7 | 0.3° | 0.1° |
| C12 | C11 | C18 | H13 | 0.2° | 0.3° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | H6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 170.9° | 150.0° |
| C10 | C11 | C12 | H8 | 52.1° | 29.9° |
| C10 | C11 | C18 | H13 | 179.7° | 179.6° |
| O1 | C1 | C8 | C2 | 178.7° | 180.0° |
| O1 | C1 | C8 | C9 | 158.4° | 171.9° |
| O1 | C1 | C2 | C3 | 133.9° | 146.4° |
| O1 | C1 | C2 | C7 | 46.9° | 33.6° |
| C1 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C1 | C2 | C3 | 47.5° | 33.6° |
| C8 | C1 | C2 | C7 | 131.8° | 146.4° |
| C1 | C8 | C9 | H6 | 0.4° | 0.3° |
| C1 | C8 | C19 | H14 | 0.3° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.7° |
| C9 | C8 | C1 | C2 | 20.3° | 8.1° |
| C9 | C8 | C19 | H14 | 179.8° | 179.4° |
| C8 | C9 | C10 | H7 | 179.8° | 179.7° |
| C1 | C2 | C3 | C7 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.5° |
| C1 | C2 | C3 | H1 | 0.2° | 0.2° |
| C1 | C2 | C7 | H5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C2 | C7 | C6 | 0.6° | 0.6° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C7 | H5 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C7 | C6 | H5 | 180.0° | 179.5° |
| C2 | C7 | C6 | C5 | 0.3° | 0.8° |
| C7 | C2 | C3 | H1 | 179.5° | 179.7° |
| C2 | C7 | C6 | H4 | 179.7° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.5° |
| C7 | C6 | C5 | C4 | 0.0° | 0.6° |
| C7 | C6 | C5 | H4 | 180.0° | 179.5° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.4° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 179.7° | 179.7° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H4 | C6 | C5 | H3 | 0.1° | 0.6° |
| H4 | C6 | C7 | H5 | 0.3° | 0.3° |
| H6 | C9 | C10 | H7 | 0.2° | 0.0° |
| H11 | C17 | N4 | H12 | 0.2° | 0.0° |
| H14 | C19 | C18 | H13 | 0.3° | 0.1° |
| H2 | C4 | C5 | H3 | 0.0° | 0.7° |
