A1I4C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C28 | doub | 1.22Å | 1.28Å | |
| O24 | C21 | sing | 1.43Å | 1.46Å | |
| O23 | C22 | sing | 1.43Å | 1.43Å | |
| O29 | C28 | sing | 1.35Å | 1.25Å | |
| C28 | C27 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.57Å | |
| C27 | N26 | sing | 1.34Å | 1.35Å | Aromatic |
| C27 | C31 | doub | 1.35Å | 1.39Å | Aromatic |
| N26 | C25 | doub | 1.30Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N01 | sing | 1.47Å | 1.49Å | |
| C31 | S32 | sing | 1.71Å | 1.66Å | Aromatic |
| C25 | N01 | sing | 1.39Å | 1.40Å | |
| C25 | S32 | sing | 1.76Å | 1.82Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.41Å | |
| C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | N07 | doub | 1.32Å | 1.36Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| N07 | N06 | sing | 1.28Å | 1.35Å | Aromatic |
| C04 | C18 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | N08 | sing | 1.39Å | 1.40Å | |
| N08 | C09 | sing | 1.38Å | 1.39Å | |
| S10 | C09 | sing | 1.76Å | 1.73Å | Aromatic |
| S10 | C11 | sing | 1.76Å | 1.75Å | Aromatic |
| C09 | N13 | doub | 1.29Å | 1.35Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| N08 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| O23 | H17 | sing | 0.97Å | 0.95Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| O29 | H19 | sing | 0.97Å | 0.95Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C28 | O29 | 122.7° | 120.0° |
| O30 | C28 | C27 | 120.1° | 120.0° |
| O24 | C21 | C22 | 108.9° | 109.5° |
| O24 | C21 | C20 | 112.6° | 109.5° |
| O24 | C21 | H14 | 109.9° | 109.4° |
| C21 | O24 | H18 | 109.5° | 114.0° |
| O23 | C22 | C21 | 109.4° | 109.5° |
| O23 | C22 | H15 | 109.5° | 109.5° |
| O23 | C22 | H16 | 109.5° | 109.5° |
| C22 | O23 | H17 | 109.5° | 114.0° |
| O29 | C28 | C27 | 117.1° | 120.0° |
| C28 | O29 | H19 | 109.5° | 117.0° |
| C28 | C27 | N26 | 122.1° | 122.5° |
| C28 | C27 | C31 | 122.1° | 122.5° |
| C22 | C21 | C20 | 107.9° | 109.5° |
| C22 | C21 | H14 | 109.0° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.4° |
| C21 | C22 | H16 | 109.5° | 109.4° |
| C21 | C20 | C19 | 109.3° | 109.5° |
| C21 | C20 | H12 | 109.5° | 109.5° |
| C21 | C20 | H13 | 109.5° | 109.4° |
| C20 | C21 | H14 | 108.5° | 109.5° |
| N26 | C27 | C31 | 115.9° | 115.0° |
| C27 | N26 | C25 | 114.0° | 115.6° |
| C27 | C31 | S32 | 110.0° | 109.2° |
| C27 | C31 | H20 | 125.0° | 125.4° |
| N26 | C25 | N01 | 121.6° | 125.3° |
| N26 | C25 | S32 | 108.7° | 109.5° |
| C20 | C19 | N01 | 111.2° | 109.5° |
| C20 | C19 | H10 | 109.0° | 109.5° |
| C20 | C19 | H11 | 109.0° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | N01 | C25 | 119.2° | 120.0° |
| C19 | N01 | C02 | 119.5° | 120.0° |
| N01 | C19 | H10 | 109.0° | 109.4° |
| N01 | C19 | H11 | 109.0° | 109.5° |
| C31 | S32 | C25 | 91.4° | 90.7° |
| S32 | C31 | H20 | 125.0° | 125.4° |
| N01 | C25 | S32 | 129.7° | 125.2° |
| C25 | N01 | C02 | 121.0° | 120.0° |
| N01 | C02 | C03 | 120.1° | 120.0° |
| N01 | C02 | N07 | 119.9° | 120.1° |
| C03 | C02 | N07 | 119.8° | 119.9° |
| C02 | C03 | C04 | 119.1° | 117.9° |
| C02 | C03 | H1 | 120.4° | 121.0° |
| C02 | N07 | N06 | 121.0° | 122.2° |
| C03 | C04 | C18 | 119.6° | 121.0° |
| C03 | C04 | C05 | 119.4° | 118.0° |
| C04 | C03 | H1 | 120.4° | 121.0° |
| N07 | N06 | C05 | 120.9° | 122.2° |
| C18 | C04 | C05 | 121.0° | 121.0° |
| C04 | C18 | H7 | 109.5° | 109.5° |
| C04 | C18 | H8 | 109.5° | 109.5° |
| C04 | C18 | H9 | 109.5° | 109.5° |
| C04 | C05 | N06 | 119.7° | 119.8° |
| C04 | C05 | N08 | 120.4° | 120.1° |
| N06 | C05 | N08 | 119.9° | 120.1° |
| C05 | N08 | C09 | 121.6° | 120.0° |
| C05 | N08 | H2 | 119.2° | 120.0° |
| N08 | C09 | S10 | 124.7° | 124.8° |
| N08 | C09 | N13 | 121.6° | 124.8° |
| C09 | N08 | H2 | 119.2° | 120.0° |
| C09 | S10 | C11 | 88.4° | 90.5° |
| S10 | C09 | N13 | 113.7° | 110.4° |
| S10 | C11 | C17 | 127.9° | 131.2° |
| S10 | C11 | C12 | 111.7° | 108.4° |
| C09 | N13 | C12 | 113.8° | 117.9° |
| N13 | C12 | C11 | 112.3° | 112.9° |
| N13 | C12 | C14 | 128.7° | 128.7° |
| C17 | C11 | C12 | 120.4° | 120.4° |
| C11 | C17 | C16 | 120.0° | 120.2° |
| C11 | C17 | H6 | 120.0° | 119.9° |
| C11 | C12 | C14 | 119.0° | 118.4° |
| C17 | C16 | C15 | 120.6° | 120.0° |
| C17 | C16 | H5 | 119.7° | 120.0° |
| C16 | C17 | H6 | 120.0° | 119.9° |
| C12 | C14 | C15 | 120.5° | 120.4° |
| C12 | C14 | H3 | 119.7° | 119.8° |
| C16 | C15 | C14 | 119.5° | 120.6° |
| C16 | C15 | H4 | 120.2° | 119.7° |
| C15 | C16 | H5 | 119.7° | 120.0° |
| C15 | C14 | H3 | 119.8° | 119.8° |
| C14 | C15 | H4 | 120.3° | 119.7° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C28 | O29 | C27 | 177.4° | 179.9° |
| O30 | C28 | C27 | N26 | 4.5° | 179.9° |
| O30 | C28 | C27 | C31 | 176.1° | 0.1° |
| O30 | C28 | O29 | H19 | 0.0° | 0.1° |
| O24 | C21 | C22 | O23 | 67.7° | 65.0° |
| O24 | C21 | C22 | C20 | 122.5° | 120.0° |
| O24 | C21 | C22 | H14 | 119.9° | 119.9° |
| O24 | C21 | C20 | H14 | 121.9° | 120.0° |
| O24 | C21 | C20 | C19 | 74.4° | 65.0° |
| O24 | C21 | C20 | H12 | 165.7° | 55.1° |
| O24 | C21 | C20 | H13 | 45.6° | 175.0° |
| O24 | C21 | C22 | H15 | 52.3° | 55.0° |
| O24 | C21 | C22 | H16 | 172.3° | 175.0° |
| O23 | C22 | C21 | H15 | 120.0° | 120.0° |
| O23 | C22 | C21 | H16 | 120.0° | 120.0° |
| O23 | C22 | C21 | C20 | 54.9° | 175.0° |
| O23 | C22 | C21 | H14 | 172.4° | 54.9° |
| O23 | C22 | H15 | H16 | 120.0° | 120.0° |
| O29 | C28 | C27 | N26 | 173.0° | 0.0° |
| O29 | C28 | C27 | C31 | 6.4° | 180.0° |
| C28 | C27 | N26 | C31 | 179.4° | 180.0° |
| C28 | C27 | N26 | C25 | 179.4° | 180.0° |
| C28 | C27 | C31 | S32 | 179.5° | 179.7° |
| C27 | C28 | O29 | H19 | 177.4° | 180.0° |
| C28 | C27 | C31 | H20 | 0.5° | 0.0° |
| C22 | C21 | C20 | H14 | 117.9° | 120.0° |
| C22 | C21 | C20 | C19 | 165.5° | 175.0° |
| C22 | C21 | C20 | H12 | 45.5° | 65.0° |
| C22 | C21 | C20 | H13 | 74.5° | 55.0° |
| C21 | C22 | H15 | H16 | 120.0° | 119.9° |
| C21 | C22 | O23 | H17 | 180.0° | 180.0° |
| C22 | C21 | O24 | H18 | 180.0° | 60.0° |
| C21 | C20 | C19 | H12 | 120.0° | 120.0° |
| C21 | C20 | C19 | H13 | 120.0° | 120.0° |
| C21 | C20 | C19 | N01 | 172.1° | 180.0° |
| C21 | C20 | C19 | H10 | 67.6° | 60.0° |
| C21 | C20 | C19 | H11 | 51.9° | 60.0° |
| C21 | C20 | H12 | H13 | 120.1° | 119.9° |
| C20 | C21 | C22 | H15 | 174.9° | 65.0° |
| C20 | C21 | C22 | H16 | 65.1° | 55.0° |
| C20 | C21 | O24 | H18 | 60.3° | 60.0° |
| N26 | C27 | C31 | S32 | 1.1° | 0.3° |
| C27 | N26 | C25 | N01 | 179.0° | 179.9° |
| C27 | N26 | C25 | S32 | 1.1° | 0.2° |
| N26 | C27 | C31 | H20 | 178.9° | 180.0° |
| C31 | C27 | N26 | C25 | 0.0° | 0.0° |
| C27 | C31 | S32 | H20 | 180.0° | 179.7° |
| C27 | C31 | S32 | C25 | 1.4° | 0.3° |
| N26 | C25 | N01 | C19 | 6.4° | 180.0° |
| N26 | C25 | S32 | C31 | 1.4° | 0.3° |
| N26 | C25 | N01 | S32 | 179.9° | 179.7° |
| N26 | C25 | N01 | C02 | 179.5° | 0.3° |
| C20 | C19 | N01 | H10 | 120.3° | 120.0° |
| C20 | C19 | N01 | H11 | 120.3° | 120.0° |
| C20 | C19 | N01 | C25 | 90.3° | 89.7° |
| C20 | C19 | N01 | C02 | 95.5° | 90.0° |
| C20 | C19 | H10 | H11 | 119.2° | 120.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.1° |
| C19 | C20 | C21 | H14 | 47.5° | 55.0° |
| C19 | N01 | C25 | C02 | 174.1° | 179.7° |
| C19 | N01 | C25 | S32 | 173.5° | 0.3° |
| C19 | N01 | C02 | C03 | 21.9° | 5.1° |
| C19 | N01 | C02 | N07 | 155.0° | 175.3° |
| N01 | C19 | H10 | H11 | 119.2° | 120.0° |
| N01 | C19 | C20 | H12 | 52.1° | 60.0° |
| N01 | C19 | C20 | H13 | 67.9° | 60.0° |
| C31 | S32 | C25 | N01 | 178.6° | 180.0° |
| C25 | N01 | C02 | C03 | 164.0° | 175.3° |
| C25 | N01 | C02 | N07 | 19.1° | 4.4° |
| C25 | N01 | C19 | H10 | 30.0° | 30.3° |
| C25 | N01 | C19 | H11 | 149.4° | 150.3° |
| S32 | C25 | N01 | C02 | 0.6° | 180.0° |
| C25 | S32 | C31 | H20 | 178.6° | 179.9° |
| N01 | C02 | C03 | N07 | 176.9° | 179.7° |
| N01 | C02 | C03 | C04 | 177.4° | 179.9° |
| N01 | C02 | N07 | N06 | 177.6° | 179.8° |
| N01 | C02 | C03 | H1 | 2.6° | 0.1° |
| C02 | N01 | C19 | H10 | 144.2° | 150.0° |
| C02 | N01 | C19 | H11 | 24.8° | 30.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C03 | C02 | N07 | N06 | 0.7° | 0.5° |
| C02 | C03 | C04 | C18 | 179.7° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| N07 | C02 | C03 | C04 | 0.4° | 0.3° |
| C02 | N07 | N06 | C05 | 0.2° | 0.5° |
| N07 | C02 | C03 | H1 | 179.6° | 179.8° |
| C03 | C04 | C18 | C05 | 179.3° | 179.9° |
| C03 | C04 | C05 | N06 | 0.9° | 0.0° |
| C03 | C04 | C05 | N08 | 179.8° | 180.0° |
| C03 | C04 | C18 | H7 | 89.7° | 90.0° |
| C03 | C04 | C18 | H8 | 150.3° | 149.9° |
| C03 | C04 | C18 | H9 | 30.3° | 30.0° |
| N07 | N06 | C05 | C04 | 0.6° | 0.2° |
| N07 | N06 | C05 | N08 | 179.9° | 179.8° |
| C18 | C04 | C05 | N06 | 179.8° | 180.0° |
| C18 | C04 | C05 | N08 | 0.5° | 0.0° |
| C18 | C04 | C03 | H1 | 0.3° | 0.0° |
| C04 | C18 | H7 | H8 | 120.0° | 120.0° |
| C04 | C18 | H7 | H9 | 120.0° | 120.0° |
| C04 | C18 | H8 | H9 | 120.0° | 120.0° |
| C04 | C05 | N06 | N08 | 179.3° | 180.0° |
| C04 | C05 | N08 | C09 | 153.0° | 180.0° |
| C05 | C04 | C03 | H1 | 179.7° | 180.0° |
| C04 | C05 | N08 | H2 | 27.0° | 0.0° |
| C05 | C04 | C18 | H7 | 89.6° | 90.1° |
| C05 | C04 | C18 | H8 | 30.4° | 30.0° |
| C05 | C04 | C18 | H9 | 150.4° | 150.0° |
| N06 | C05 | N08 | C09 | 27.7° | 0.0° |
| N06 | C05 | N08 | H2 | 152.3° | 180.0° |
| C05 | N08 | C09 | H2 | 180.0° | 180.0° |
| C05 | N08 | C09 | S10 | 0.3° | 0.3° |
| C05 | N08 | C09 | N13 | 179.5° | 180.0° |
| N08 | C09 | S10 | N13 | 179.8° | 179.7° |
| N08 | C09 | S10 | C11 | 179.5° | 180.0° |
| N08 | C09 | N13 | C12 | 179.9° | 179.8° |
| S10 | C09 | N13 | C12 | 0.3° | 0.5° |
| C09 | S10 | C11 | C17 | 178.5° | 180.0° |
| C09 | S10 | C11 | C12 | 0.7° | 0.0° |
| S10 | C09 | N08 | H2 | 179.7° | 179.7° |
| C11 | S10 | C09 | N13 | 0.2° | 0.3° |
| S10 | C11 | C12 | N13 | 1.0° | 0.2° |
| S10 | C11 | C17 | C12 | 179.1° | 180.0° |
| S10 | C11 | C17 | C16 | 179.7° | 180.0° |
| S10 | C11 | C12 | C14 | 179.5° | 180.0° |
| S10 | C11 | C17 | H6 | 0.2° | 0.1° |
| C09 | N13 | C12 | C11 | 0.9° | 0.5° |
| C09 | N13 | C12 | C14 | 179.1° | 179.8° |
| N13 | C09 | N08 | H2 | 0.5° | 0.0° |
| N13 | C12 | C11 | C17 | 178.2° | 179.7° |
| N13 | C12 | C11 | C14 | 178.5° | 179.7° |
| N13 | C12 | C14 | C15 | 178.4° | 179.7° |
| N13 | C12 | C14 | H3 | 1.6° | 0.3° |
| C11 | C17 | C16 | H6 | 180.0° | 180.0° |
| C17 | C11 | C12 | C14 | 0.2° | 0.0° |
| C11 | C17 | C16 | C15 | 1.6° | 0.1° |
| C11 | C17 | C16 | H5 | 178.4° | 180.0° |
| C12 | C11 | C17 | C16 | 1.1° | 0.0° |
| C11 | C12 | C14 | C15 | 0.2° | 0.0° |
| C11 | C12 | C14 | H3 | 179.8° | 180.0° |
| C12 | C11 | C17 | H6 | 178.9° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.1° |
| C17 | C16 | C15 | H4 | 178.9° | 180.0° |
| C12 | C14 | C15 | C16 | 0.2° | 0.1° |
| C12 | C14 | C15 | H3 | 180.0° | 180.0° |
| C12 | C14 | C15 | H4 | 179.8° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C16 | C15 | C14 | H3 | 179.8° | 179.9° |
| C15 | C16 | C17 | H6 | 178.4° | 179.9° |
| C14 | C15 | C16 | H5 | 178.9° | 179.9° |
| H3 | C14 | C15 | H4 | 0.2° | 0.1° |
| H4 | C15 | C16 | H5 | 1.1° | 0.1° |
| H5 | C16 | C17 | H6 | 1.6° | 0.1° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | C20 | H12 | 172.4° | 180.0° |
| H10 | C19 | C20 | H13 | 52.4° | 59.9° |
| H11 | C19 | C20 | H12 | 68.1° | 60.0° |
| H11 | C19 | C20 | H13 | 171.9° | 180.0° |
| H12 | C20 | C21 | H14 | 72.5° | 175.0° |
| H13 | C20 | C21 | H14 | 167.5° | 65.0° |
| H14 | C21 | C22 | H15 | 67.5° | 175.0° |
| H14 | C21 | C22 | H16 | 52.5° | 65.0° |
| H14 | C21 | O24 | H18 | 60.7° | 180.0° |
| H15 | C22 | O23 | H17 | 60.0° | 60.0° |
| H16 | C22 | O23 | H17 | 60.0° | 60.1° |
