A1I5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.44Å | |
| C13 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C14 | S2 | sing | 1.71Å | 1.73Å | Aromatic |
| S2 | C15 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.44Å | Aromatic |
| C12 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.36Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| C11 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | C18 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C18 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | O2 | sing | 1.34Å | 1.25Å | |
| C23 | O3 | doub | 1.21Å | 1.25Å | |
| C2 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | N4 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.1° | 120.0° |
| O1 | C1 | N5 | 122.3° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C2 | C1 | N5 | 116.3° | 120.0° |
| C1 | C2 | C17 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C3 | C2 | C17 | 119.7° | 119.9° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | C10 | 119.3° | 119.9° |
| C4 | C3 | H1 | 119.8° | 120.1° |
| C4 | C5 | C6 | 126.3° | 125.3° |
| C5 | C4 | C10 | 120.0° | 120.1° |
| C4 | C5 | S1 | 123.3° | 125.2° |
| C5 | C6 | C7 | 111.6° | 114.7° |
| C6 | C5 | S1 | 110.4° | 109.5° |
| C5 | C6 | H2 | 124.2° | 122.6° |
| C6 | C7 | C8 | 114.9° | 115.1° |
| C7 | C6 | H2 | 124.2° | 122.7° |
| C6 | C7 | H3 | 122.6° | 122.4° |
| C7 | C8 | C9 | 130.8° | 125.1° |
| C7 | C8 | S1 | 110.1° | 109.8° |
| C8 | C7 | H3 | 122.5° | 122.5° |
| C9 | C8 | S1 | 119.1° | 125.1° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.4° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.4° |
| C8 | S1 | C5 | 93.1° | 91.0° |
| C4 | C10 | C11 | 120.2° | 120.1° |
| C4 | C10 | H7 | 119.9° | 119.9° |
| C10 | C11 | N1 | 119.2° | 119.9° |
| C10 | C11 | C17 | 120.4° | 120.2° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C11 | N1 | C12 | 130.6° | 127.4° |
| N1 | C11 | C17 | 120.0° | 119.9° |
| C11 | N1 | N4 | 121.1° | 127.5° |
| N1 | C12 | C13 | 122.7° | 126.6° |
| N1 | C12 | N2 | 108.4° | 106.9° |
| C12 | N1 | N4 | 107.5° | 105.1° |
| C12 | C13 | C14 | 125.8° | 122.9° |
| C13 | C12 | N2 | 128.3° | 126.6° |
| C12 | C13 | C16 | 121.2° | 122.9° |
| C13 | C14 | S2 | 113.2° | 110.5° |
| C14 | C13 | C16 | 113.0° | 114.3° |
| C13 | C14 | H8 | 123.4° | 124.8° |
| C14 | S2 | C15 | 91.8° | 91.7° |
| S2 | C14 | H8 | 123.4° | 124.7° |
| S2 | C15 | C16 | 110.5° | 109.8° |
| S2 | C15 | H9 | 124.8° | 125.1° |
| C15 | C16 | C13 | 111.4° | 113.7° |
| C16 | C15 | H9 | 124.8° | 125.1° |
| C15 | C16 | H10 | 124.3° | 123.1° |
| C12 | N2 | N3 | 106.0° | 110.5° |
| N2 | N3 | N4 | 110.7° | 110.6° |
| N3 | N4 | N1 | 107.0° | 107.0° |
| C11 | C17 | C2 | 119.8° | 120.1° |
| C11 | C17 | H11 | 120.1° | 120.0° |
| C1 | N5 | C18 | 122.4° | 120.0° |
| C1 | N5 | H12 | 118.8° | 120.0° |
| N5 | C18 | C19 | 111.6° | 109.4° |
| N5 | C18 | C23 | 110.2° | 109.5° |
| C18 | N5 | H12 | 118.8° | 120.0° |
| N5 | C18 | H13 | 109.2° | 109.5° |
| C18 | C19 | C20 | 114.9° | 109.5° |
| C19 | C18 | C23 | 109.8° | 109.5° |
| C19 | C18 | H13 | 108.1° | 109.5° |
| C18 | C19 | H14 | 108.1° | 109.5° |
| C18 | C19 | H15 | 108.1° | 109.5° |
| C19 | C20 | C21 | 111.3° | 109.5° |
| C19 | C20 | C22 | 110.1° | 109.5° |
| C20 | C19 | H14 | 108.1° | 109.4° |
| C20 | C19 | H15 | 108.1° | 109.4° |
| C19 | C20 | H16 | 108.1° | 109.5° |
| C21 | C20 | C22 | 110.9° | 109.5° |
| C21 | C20 | H16 | 108.1° | 109.4° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| C22 | C20 | H16 | 108.2° | 109.5° |
| C20 | C22 | H20 | 109.5° | 109.5° |
| C20 | C22 | H21 | 109.5° | 109.5° |
| C20 | C22 | H22 | 109.5° | 109.4° |
| C18 | C23 | O2 | 117.6° | 120.0° |
| C18 | C23 | O3 | 117.1° | 120.0° |
| C23 | C18 | H13 | 108.0° | 109.5° |
| O2 | C23 | O3 | 125.4° | 120.0° |
| C23 | O2 | H23 | 109.5° | 117.0° |
| C2 | C17 | H11 | 120.1° | 119.9° |
| C13 | C16 | H10 | 124.3° | 123.2° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H4 | 109.5° | 109.5° |
| H6 | C9 | H4 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H19 | C21 | H17 | 109.5° | 109.5° |
| H19 | C21 | H18 | 109.4° | 109.4° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N5 | 173.8° | 179.7° |
| O1 | C1 | C2 | C3 | 7.7° | 0.0° |
| O1 | C1 | N5 | C18 | 7.3° | 0.0° |
| O1 | C1 | C2 | C17 | 172.1° | 179.7° |
| O1 | C1 | N5 | H12 | 172.7° | 180.0° |
| C1 | C2 | C3 | C17 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | C17 | C11 | 178.5° | 179.8° |
| C2 | C1 | N5 | C18 | 166.4° | 179.7° |
| C1 | C2 | C3 | H1 | 1.2° | 0.1° |
| C1 | C2 | C17 | H11 | 1.5° | 0.0° |
| C2 | C1 | N5 | H12 | 13.6° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | C10 | 0.6° | 0.1° |
| C3 | C2 | C17 | C11 | 1.2° | 0.6° |
| C3 | C2 | C1 | N5 | 166.1° | 179.7° |
| C3 | C2 | C17 | H11 | 178.8° | 179.7° |
| C3 | C4 | C5 | C10 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 174.8° | 0.0° |
| C3 | C4 | C10 | C11 | 2.8° | 0.0° |
| C4 | C3 | C2 | C17 | 1.4° | 0.4° |
| C3 | C4 | C5 | S1 | 7.0° | 179.6° |
| C3 | C4 | C10 | H7 | 177.2° | 180.0° |
| C4 | C5 | C6 | S1 | 178.4° | 179.7° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | S1 | C8 | 177.1° | 179.9° |
| C5 | C4 | C10 | C11 | 176.4° | 179.9° |
| C5 | C4 | C3 | H1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H2 | 2.4° | 0.0° |
| C5 | C4 | C10 | H7 | 3.6° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | S1 | C8 | 1.4° | 0.4° |
| C6 | C5 | C4 | C10 | 6.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 178.7° | 180.0° |
| C6 | C7 | C8 | S1 | 1.5° | 0.3° |
| C7 | C6 | C5 | S1 | 0.8° | 0.3° |
| C7 | C8 | C9 | S1 | 179.8° | 179.7° |
| C7 | C8 | S1 | C5 | 1.6° | 0.4° |
| C8 | C7 | C6 | H2 | 179.5° | 180.0° |
| C7 | C8 | C9 | H5 | 179.8° | 90.0° |
| C7 | C8 | C9 | H6 | 59.8° | 150.0° |
| C7 | C8 | C9 | H4 | 60.2° | 30.0° |
| C9 | C8 | S1 | C5 | 178.5° | 179.9° |
| C9 | C8 | C7 | H3 | 1.3° | 0.0° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C8 | C9 | H5 | H4 | 120.0° | 119.9° |
| C8 | C9 | H6 | H4 | 120.0° | 120.0° |
| S1 | C8 | C7 | H3 | 178.5° | 179.7° |
| S1 | C8 | C9 | H5 | 0.0° | 89.7° |
| S1 | C8 | C9 | H6 | 120.0° | 30.3° |
| S1 | C8 | C9 | H4 | 120.0° | 150.3° |
| C4 | C10 | C11 | H7 | 180.0° | 180.0° |
| C4 | C10 | C11 | N1 | 178.4° | 180.0° |
| C4 | C10 | C11 | C17 | 5.5° | 0.2° |
| C10 | C4 | C5 | S1 | 172.1° | 0.3° |
| C10 | C4 | C3 | H1 | 179.4° | 179.9° |
| C10 | C11 | N1 | C17 | 173.0° | 179.8° |
| C10 | C11 | N1 | C12 | 31.3° | 44.4° |
| C10 | C11 | C17 | C2 | 4.7° | 0.5° |
| C10 | C11 | N1 | N4 | 137.2° | 135.9° |
| C10 | C11 | C17 | H11 | 175.3° | 179.8° |
| C11 | N1 | C12 | N4 | 169.6° | 179.7° |
| C11 | N1 | C12 | C13 | 12.0° | 0.0° |
| C11 | N1 | C12 | N2 | 176.0° | 180.0° |
| C11 | N1 | N4 | N3 | 176.0° | 179.8° |
| N1 | C11 | C17 | C2 | 177.6° | 179.7° |
| N1 | C11 | C10 | H7 | 1.6° | 0.1° |
| N1 | C11 | C17 | H11 | 2.4° | 0.0° |
| N1 | C12 | C13 | N2 | 170.3° | 180.0° |
| N1 | C12 | C13 | C14 | 2.3° | 27.6° |
| N1 | C12 | N2 | N3 | 5.0° | 0.0° |
| C12 | N1 | N4 | N3 | 5.2° | 0.5° |
| C12 | N1 | C11 | C17 | 141.7° | 135.4° |
| N1 | C12 | C13 | C16 | 178.7° | 152.6° |
| C12 | C13 | C14 | C16 | 179.1° | 179.8° |
| C12 | C13 | C14 | S2 | 176.4° | 180.0° |
| C12 | C13 | C16 | C15 | 176.7° | 179.7° |
| C13 | C12 | N2 | N3 | 176.5° | 180.0° |
| C13 | C12 | N1 | N4 | 178.4° | 179.7° |
| C12 | C13 | C14 | H8 | 3.6° | 0.0° |
| C12 | C13 | C16 | H10 | 3.3° | 0.0° |
| C13 | C14 | S2 | H8 | 180.0° | 180.0° |
| C13 | C14 | S2 | C15 | 1.8° | 0.0° |
| C14 | C13 | C16 | C15 | 2.5° | 0.5° |
| C14 | C13 | C12 | N2 | 168.1° | 152.4° |
| C14 | C13 | C16 | H10 | 177.6° | 179.7° |
| C14 | S2 | C15 | C16 | 0.3° | 0.3° |
| S2 | C14 | C13 | C16 | 2.7° | 0.2° |
| C14 | S2 | C15 | H9 | 179.7° | 180.0° |
| S2 | C15 | C16 | H9 | 180.0° | 179.7° |
| S2 | C15 | C16 | C13 | 1.1° | 0.5° |
| C15 | S2 | C14 | H8 | 178.3° | 180.0° |
| S2 | C15 | C16 | H10 | 178.9° | 179.7° |
| C15 | C16 | C13 | H10 | 180.0° | 179.8° |
| C12 | N2 | N3 | N4 | 1.8° | 0.3° |
| N2 | C12 | N1 | N4 | 6.4° | 0.3° |
| N2 | C12 | C13 | C16 | 11.0° | 27.4° |
| N2 | N3 | N4 | N1 | 2.1° | 0.5° |
| C11 | C17 | C2 | H11 | 180.0° | 179.7° |
| C17 | C11 | N1 | N4 | 49.9° | 44.3° |
| C17 | C11 | C10 | H7 | 174.5° | 179.7° |
| C1 | N5 | C18 | H12 | 180.0° | 180.0° |
| C1 | N5 | C18 | C19 | 169.2° | 155.0° |
| C1 | N5 | C18 | C23 | 47.0° | 85.0° |
| N5 | C1 | C2 | C17 | 14.1° | 0.0° |
| C1 | N5 | C18 | H13 | 71.4° | 35.0° |
| N5 | C18 | C19 | C23 | 122.4° | 120.0° |
| N5 | C18 | C19 | H13 | 120.1° | 120.0° |
| N5 | C18 | C19 | C20 | 162.9° | 64.0° |
| N5 | C18 | C23 | H13 | 119.2° | 120.0° |
| N5 | C18 | C23 | O2 | 157.3° | 180.0° |
| N5 | C18 | C23 | O3 | 23.0° | 0.0° |
| N5 | C18 | C19 | H14 | 42.1° | 55.9° |
| N5 | C18 | C19 | H15 | 76.4° | 176.0° |
| C18 | C19 | C20 | H14 | 120.8° | 120.0° |
| C18 | C19 | C20 | H15 | 120.8° | 120.0° |
| C18 | C19 | C20 | C21 | 174.7° | 173.9° |
| C18 | C19 | C20 | C22 | 51.3° | 66.0° |
| C19 | C18 | C23 | H13 | 117.6° | 120.1° |
| C19 | C18 | C23 | O2 | 79.4° | 60.0° |
| C19 | C18 | C23 | O3 | 100.3° | 120.0° |
| C19 | C18 | N5 | H12 | 10.8° | 25.0° |
| C18 | C19 | H14 | H15 | 117.5° | 120.1° |
| C18 | C19 | C20 | H16 | 66.7° | 54.0° |
| C19 | C20 | C21 | C22 | 123.0° | 120.0° |
| C19 | C20 | C21 | H16 | 118.5° | 120.0° |
| C19 | C20 | C22 | H16 | 117.9° | 120.0° |
| C20 | C19 | C18 | C23 | 74.7° | 176.0° |
| C20 | C19 | C18 | H13 | 42.8° | 56.0° |
| C20 | C19 | H14 | H15 | 117.5° | 119.9° |
| C19 | C20 | C21 | H19 | 180.0° | 175.1° |
| C19 | C20 | C21 | H17 | 60.0° | 55.0° |
| C19 | C20 | C21 | H18 | 60.0° | 64.9° |
| C19 | C20 | C22 | H20 | 180.0° | 60.0° |
| C19 | C20 | C22 | H21 | 60.0° | 180.0° |
| C19 | C20 | C22 | H22 | 60.0° | 60.0° |
| C21 | C20 | C22 | H16 | 118.4° | 120.0° |
| C21 | C20 | C19 | H14 | 54.0° | 53.9° |
| C21 | C20 | C19 | H15 | 64.5° | 66.1° |
| C20 | C21 | H19 | H17 | 120.0° | 120.1° |
| C20 | C21 | H19 | H18 | 120.0° | 120.0° |
| C20 | C21 | H17 | H18 | 120.0° | 120.0° |
| C21 | C20 | C22 | H20 | 56.3° | 180.0° |
| C21 | C20 | C22 | H21 | 176.3° | 59.9° |
| C21 | C20 | C22 | H22 | 63.7° | 60.0° |
| C22 | C20 | C19 | H14 | 69.5° | 174.0° |
| C22 | C20 | C19 | H15 | 172.1° | 54.0° |
| C22 | C20 | C21 | H19 | 57.0° | 64.9° |
| C22 | C20 | C21 | H17 | 63.0° | 175.1° |
| C22 | C20 | C21 | H18 | 177.0° | 55.1° |
| C20 | C22 | H20 | H21 | 120.0° | 120.1° |
| C20 | C22 | H20 | H22 | 120.0° | 120.0° |
| C20 | C22 | H21 | H22 | 120.0° | 120.0° |
| C18 | C23 | O2 | O3 | 179.7° | 180.0° |
| C23 | C18 | N5 | H12 | 133.0° | 95.0° |
| C23 | C18 | C19 | H14 | 164.5° | 64.0° |
| C23 | C18 | C19 | H15 | 46.1° | 56.1° |
| C18 | C23 | O2 | H23 | 179.6° | 180.0° |
| O2 | C23 | C18 | H13 | 38.2° | 60.0° |
| O3 | C23 | C18 | H13 | 142.2° | 120.0° |
| O3 | C23 | O2 | H23 | 0.0° | 0.1° |
| C17 | C2 | C3 | H1 | 178.6° | 179.8° |
| S1 | C5 | C6 | H2 | 179.2° | 179.7° |
| C16 | C13 | C14 | H8 | 177.3° | 179.7° |
| C13 | C16 | C15 | H9 | 178.9° | 179.8° |
| H2 | C6 | C7 | H3 | 0.5° | 0.0° |
| H5 | C9 | H6 | H4 | 120.0° | 120.0° |
| H9 | C15 | C16 | H10 | 1.1° | 0.0° |
| H12 | N5 | C18 | H13 | 108.6° | 145.0° |
| H13 | C18 | C19 | H14 | 78.0° | 175.9° |
| H13 | C18 | C19 | H15 | 163.6° | 64.0° |
| H14 | C19 | C20 | H16 | 172.5° | 66.0° |
| H15 | C19 | C20 | H16 | 54.1° | 174.0° |
| H16 | C20 | C21 | H19 | 61.4° | 55.1° |
| H16 | C20 | C21 | H17 | 178.5° | 64.9° |
| H16 | C20 | C21 | H18 | 58.5° | 175.1° |
| H16 | C20 | C22 | H20 | 62.1° | 60.0° |
| H16 | C20 | C22 | H21 | 57.9° | 60.0° |
| H16 | C20 | C22 | H22 | 177.9° | 180.0° |
| H19 | C21 | H17 | H18 | 120.0° | 119.9° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
