A1I4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | O17 | sing | 1.43Å | 1.40Å | |
| O17 | C16 | sing | 1.36Å | 1.41Å | |
| C25 | S26 | sing | 1.76Å | 1.69Å | Aromatic |
| C25 | C23 | doub | 1.34Å | 1.41Å | Aromatic |
| S26 | C21 | sing | 1.76Å | 1.70Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | N22 | sing | 1.31Å | 1.36Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.30Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.54Å | |
| C02 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | N31 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | C03 | sing | 1.46Å | 1.45Å | Aromatic |
| C07 | N06 | doub | 1.30Å | 1.31Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N31 | C30 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.33Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.35Å | Aromatic |
| C04 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C30 | C08 | sing | 1.36Å | 1.39Å | Aromatic |
| N11 | C09 | sing | 1.47Å | 1.46Å | |
| N11 | C13 | sing | 1.35Å | 1.47Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | sing | 1.48Å | 1.56Å | |
| C14 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | O29 | doub | 1.22Å | 1.18Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å | |
| N05 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | O17 | 107.5° | 109.5° |
| C19 | C18 | H17 | 110.0° | 109.5° |
| C19 | C18 | H18 | 110.0° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | O17 | C16 | 115.3° | 117.0° |
| O17 | C18 | H17 | 110.0° | 109.5° |
| O17 | C18 | H18 | 110.0° | 109.5° |
| O17 | C16 | C15 | 119.4° | 120.0° |
| O17 | C16 | C20 | 120.8° | 120.1° |
| S26 | C25 | C23 | 104.8° | 108.2° |
| C25 | S26 | C21 | 97.5° | 89.8° |
| S26 | C25 | H22 | 127.6° | 125.9° |
| C25 | C23 | C24 | 122.9° | 122.1° |
| C25 | C23 | N22 | 114.7° | 115.9° |
| C23 | C25 | H22 | 127.6° | 125.9° |
| S26 | C21 | N22 | 106.6° | 109.1° |
| S26 | C21 | C20 | 127.8° | 125.5° |
| C01 | C02 | C03 | 119.6° | 120.0° |
| C01 | C02 | N31 | 119.8° | 120.0° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.4° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| C24 | C23 | N22 | 122.4° | 122.0° |
| C23 | C24 | H5 | 109.5° | 109.5° |
| C23 | C24 | H6 | 109.5° | 109.4° |
| C23 | C24 | H7 | 109.5° | 109.5° |
| C23 | N22 | C21 | 116.4° | 117.0° |
| C12 | N11 | C09 | 120.1° | 120.0° |
| C12 | N11 | C13 | 122.6° | 120.0° |
| N11 | C12 | H14 | 109.5° | 109.5° |
| N11 | C12 | H15 | 109.4° | 109.4° |
| N11 | C12 | H16 | 109.5° | 109.5° |
| C15 | C16 | C20 | 119.8° | 119.9° |
| C16 | C15 | C14 | 120.6° | 119.9° |
| C16 | C15 | H4 | 119.7° | 120.1° |
| C16 | C20 | C21 | 122.5° | 120.0° |
| C16 | C20 | C27 | 119.3° | 119.9° |
| N22 | C21 | C20 | 125.6° | 125.4° |
| C21 | C20 | C27 | 118.1° | 120.1° |
| C03 | C02 | N31 | 120.6° | 120.0° |
| C02 | C03 | C07 | 136.5° | 134.9° |
| C02 | C03 | C04 | 118.5° | 118.9° |
| C02 | N31 | C30 | 123.5° | 122.3° |
| C03 | C07 | N06 | 107.2° | 107.8° |
| C07 | C03 | C04 | 105.0° | 106.2° |
| C03 | C07 | H12 | 126.4° | 126.1° |
| C07 | N06 | N05 | 110.2° | 110.1° |
| N06 | C07 | H12 | 126.4° | 126.1° |
| C03 | C04 | N05 | 106.9° | 106.8° |
| C03 | C04 | C08 | 118.7° | 118.2° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C15 | C14 | C28 | 119.4° | 120.1° |
| C14 | C15 | H4 | 119.7° | 120.0° |
| N31 | C30 | C08 | 118.9° | 121.7° |
| N31 | C30 | H24 | 120.6° | 119.2° |
| C20 | C27 | C28 | 120.6° | 120.1° |
| C20 | C27 | H23 | 119.7° | 119.9° |
| N06 | N05 | C04 | 110.6° | 109.1° |
| N06 | N05 | H25 | 124.7° | 125.5° |
| N05 | C04 | C08 | 134.4° | 135.0° |
| C04 | N05 | H25 | 124.7° | 125.4° |
| C04 | C08 | C30 | 119.9° | 119.0° |
| C04 | C08 | C09 | 120.7° | 120.5° |
| C30 | C08 | C09 | 119.5° | 120.6° |
| C08 | C30 | H24 | 120.5° | 119.1° |
| C09 | N11 | C13 | 117.3° | 120.0° |
| N11 | C09 | C08 | 111.7° | 109.5° |
| N11 | C09 | C10 | 108.9° | 109.4° |
| N11 | C09 | H13 | 109.2° | 109.5° |
| N11 | C13 | C14 | 125.3° | 120.0° |
| N11 | C13 | O29 | 117.2° | 120.0° |
| C08 | C09 | C10 | 110.0° | 109.5° |
| C08 | C09 | H13 | 108.4° | 109.5° |
| C13 | C14 | C28 | 118.9° | 120.0° |
| C14 | C13 | O29 | 117.4° | 120.0° |
| C14 | C28 | C27 | 120.2° | 120.1° |
| C14 | C28 | H8 | 119.9° | 119.9° |
| C27 | C28 | H8 | 119.9° | 119.9° |
| C28 | C27 | H23 | 119.7° | 120.0° |
| C09 | C10 | H1 | 109.5° | 109.4° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.4° | 109.5° |
| C10 | C09 | H13 | 108.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.4° | 109.5° |
| H5 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | O17 | H17 | 119.7° | 120.0° |
| C19 | C18 | O17 | H18 | 119.7° | 120.0° |
| C19 | C18 | O17 | C16 | 166.5° | 180.0° |
| C19 | C18 | H17 | H18 | 120.9° | 120.0° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C18 | C19 | H19 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | O17 | C16 | C15 | 26.6° | 0.1° |
| C18 | O17 | C16 | C20 | 153.9° | 180.0° |
| O17 | C18 | H17 | H18 | 120.9° | 120.0° |
| O17 | C18 | C19 | H19 | 180.0° | 60.0° |
| O17 | C18 | C19 | H20 | 60.0° | 180.0° |
| O17 | C18 | C19 | H21 | 60.0° | 60.0° |
| O17 | C16 | C15 | C20 | 179.5° | 180.0° |
| O17 | C16 | C20 | C21 | 1.3° | 0.3° |
| O17 | C16 | C15 | C14 | 179.1° | 180.0° |
| O17 | C16 | C20 | C27 | 179.9° | 180.0° |
| O17 | C16 | C15 | H4 | 0.9° | 0.3° |
| C16 | O17 | C18 | H17 | 46.9° | 60.0° |
| C16 | O17 | C18 | H18 | 73.8° | 60.0° |
| S26 | C25 | C23 | H22 | 180.0° | 179.8° |
| S26 | C25 | C23 | C24 | 179.9° | 179.9° |
| S26 | C25 | C23 | N22 | 0.2° | 0.4° |
| C25 | S26 | C21 | N22 | 0.6° | 0.0° |
| C25 | S26 | C21 | C20 | 178.7° | 179.7° |
| C23 | C25 | S26 | C21 | 0.5° | 0.2° |
| C25 | C23 | C24 | N22 | 179.7° | 179.5° |
| C25 | C23 | N22 | C21 | 0.3° | 0.5° |
| C25 | C23 | C24 | H5 | 179.7° | 89.5° |
| C25 | C23 | C24 | H6 | 59.7° | 30.5° |
| C25 | C23 | C24 | H7 | 60.3° | 150.5° |
| S26 | C21 | N22 | C23 | 0.6° | 0.3° |
| S26 | C21 | C20 | C16 | 22.7° | 0.1° |
| S26 | C21 | N22 | C20 | 178.1° | 179.7° |
| S26 | C21 | C20 | C27 | 155.9° | 179.7° |
| C21 | S26 | C25 | H22 | 179.5° | 180.0° |
| C01 | C02 | C03 | N31 | 179.9° | 179.8° |
| C01 | C02 | C03 | C07 | 0.0° | 0.1° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | N31 | C30 | 180.0° | 179.7° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 119.9° |
| C24 | C23 | N22 | C21 | 179.4° | 180.0° |
| C23 | C24 | H5 | H6 | 120.0° | 120.0° |
| C23 | C24 | H5 | H7 | 120.0° | 120.0° |
| C23 | C24 | H6 | H7 | 120.0° | 120.0° |
| C24 | C23 | C25 | H22 | 0.1° | 0.3° |
| C23 | N22 | C21 | C20 | 178.7° | 180.0° |
| N22 | C23 | C24 | H5 | 0.0° | 90.0° |
| N22 | C23 | C24 | H6 | 120.0° | 150.0° |
| N22 | C23 | C24 | H7 | 120.0° | 30.0° |
| N22 | C23 | C25 | H22 | 179.8° | 179.8° |
| C12 | N11 | C09 | C13 | 179.1° | 179.9° |
| C12 | N11 | C09 | C08 | 53.3° | 62.3° |
| C12 | N11 | C13 | C14 | 1.3° | 5.3° |
| C12 | N11 | C09 | C10 | 68.3° | 57.6° |
| C12 | N11 | C13 | O29 | 179.8° | 174.6° |
| C12 | N11 | C09 | H13 | 173.3° | 177.6° |
| N11 | C12 | H14 | H15 | 120.0° | 119.9° |
| N11 | C12 | H14 | H16 | 120.0° | 120.0° |
| N11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | C20 | C21 | 179.1° | 179.8° |
| C16 | C15 | C14 | H4 | 180.0° | 179.7° |
| C15 | C16 | C20 | C27 | 0.6° | 0.0° |
| C16 | C15 | C14 | C13 | 178.8° | 179.7° |
| C16 | C15 | C14 | C28 | 1.4° | 0.3° |
| C16 | C20 | C21 | N22 | 159.6° | 179.7° |
| C16 | C20 | C21 | C27 | 178.5° | 179.8° |
| C20 | C16 | C15 | C14 | 0.4° | 0.0° |
| C16 | C20 | C27 | C28 | 0.7° | 0.2° |
| C20 | C16 | C15 | H4 | 179.6° | 179.7° |
| C16 | C20 | C27 | H23 | 179.3° | 179.7° |
| N22 | C21 | C20 | C27 | 21.9° | 0.0° |
| C21 | C20 | C27 | C28 | 179.2° | 180.0° |
| C21 | C20 | C27 | H23 | 0.8° | 0.0° |
| C02 | C03 | C07 | C04 | 179.9° | 179.9° |
| C02 | C03 | C07 | N06 | 180.0° | 180.0° |
| C03 | C02 | N31 | C30 | 0.2° | 0.4° |
| C02 | C03 | C04 | N05 | 180.0° | 180.0° |
| C02 | C03 | C04 | C08 | 0.4° | 0.1° |
| C03 | C02 | C01 | H9 | 179.8° | 89.9° |
| C03 | C02 | C01 | H10 | 60.1° | 150.0° |
| C03 | C02 | C01 | H11 | 59.9° | 30.1° |
| C02 | C03 | C07 | H12 | 0.0° | 0.1° |
| N31 | C02 | C03 | C07 | 179.9° | 179.8° |
| N31 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | N31 | C30 | C08 | 0.3° | 0.5° |
| N31 | C02 | C01 | H9 | 0.0° | 90.3° |
| N31 | C02 | C01 | H10 | 120.0° | 29.8° |
| N31 | C02 | C01 | H11 | 120.0° | 149.8° |
| C02 | N31 | C30 | H24 | 179.7° | 179.8° |
| C03 | C07 | N06 | H12 | 180.0° | 179.9° |
| C03 | C07 | N06 | N05 | 0.0° | 0.1° |
| C07 | C03 | C04 | N05 | 0.1° | 0.1° |
| C07 | C03 | C04 | C08 | 179.7° | 180.0° |
| N06 | C07 | C03 | C04 | 0.0° | 0.1° |
| C07 | N06 | N05 | C04 | 0.0° | 0.0° |
| C07 | N06 | N05 | H25 | 179.9° | 180.0° |
| C03 | C04 | N05 | N06 | 0.1° | 0.0° |
| C03 | C04 | N05 | C08 | 179.6° | 179.9° |
| C03 | C04 | C08 | C30 | 0.5° | 0.1° |
| C03 | C04 | C08 | C09 | 179.8° | 180.0° |
| C04 | C03 | C07 | H12 | 180.0° | 180.0° |
| C03 | C04 | N05 | H25 | 179.9° | 179.9° |
| C15 | C14 | C13 | N11 | 54.4° | 147.5° |
| C15 | C14 | C13 | C28 | 177.4° | 180.0° |
| C15 | C14 | C28 | C27 | 1.4° | 0.5° |
| C15 | C14 | C13 | O29 | 124.5° | 32.4° |
| C15 | C14 | C28 | H8 | 178.6° | 180.0° |
| N31 | C30 | C08 | C04 | 0.4° | 0.2° |
| N31 | C30 | C08 | H24 | 180.0° | 179.7° |
| N31 | C30 | C08 | C09 | 179.8° | 179.7° |
| C20 | C27 | C28 | C14 | 0.3° | 0.5° |
| C20 | C27 | C28 | H23 | 180.0° | 180.0° |
| C20 | C27 | C28 | H8 | 179.7° | 180.0° |
| N06 | N05 | C04 | H25 | 180.0° | 180.0° |
| N06 | N05 | C04 | C08 | 179.6° | 179.9° |
| N05 | N06 | C07 | H12 | 180.0° | 180.0° |
| N05 | C04 | C08 | C30 | 180.0° | 179.9° |
| N05 | C04 | C08 | C09 | 0.7° | 0.1° |
| C04 | C08 | C30 | C09 | 179.3° | 180.0° |
| C04 | C08 | C09 | N11 | 53.0° | 74.3° |
| C04 | C08 | C09 | C10 | 174.0° | 165.8° |
| C04 | C08 | C09 | H13 | 67.5° | 45.7° |
| C04 | C08 | C30 | H24 | 179.6° | 180.0° |
| C08 | C04 | N05 | H25 | 0.3° | 0.1° |
| C30 | C08 | C09 | N11 | 127.7° | 105.7° |
| C30 | C08 | C09 | C10 | 6.7° | 14.2° |
| C30 | C08 | C09 | H13 | 111.8° | 134.2° |
| N11 | C09 | C08 | C10 | 121.1° | 119.9° |
| N11 | C09 | C08 | H13 | 120.4° | 120.1° |
| C09 | N11 | C13 | C14 | 179.7° | 174.6° |
| N11 | C09 | C10 | H13 | 118.8° | 120.0° |
| C09 | N11 | C13 | O29 | 0.7° | 5.5° |
| N11 | C09 | C10 | H1 | 180.0° | 180.0° |
| N11 | C09 | C10 | H2 | 60.0° | 60.0° |
| N11 | C09 | C10 | H3 | 60.0° | 60.1° |
| C09 | N11 | C12 | H14 | 180.0° | 89.9° |
| C09 | N11 | C12 | H15 | 60.0° | 150.2° |
| C09 | N11 | C12 | H16 | 60.0° | 30.2° |
| C13 | N11 | C09 | C08 | 127.6° | 117.6° |
| N11 | C13 | C14 | O29 | 178.9° | 179.9° |
| N11 | C13 | C14 | C28 | 128.2° | 32.5° |
| C13 | N11 | C09 | C10 | 110.7° | 122.5° |
| C13 | N11 | C09 | H13 | 7.7° | 2.5° |
| C13 | N11 | C12 | H14 | 1.0° | 90.0° |
| C13 | N11 | C12 | H15 | 119.0° | 29.9° |
| C13 | N11 | C12 | H16 | 121.0° | 149.9° |
| C08 | C09 | C10 | H13 | 118.4° | 120.1° |
| C08 | C09 | C10 | H1 | 57.2° | 60.0° |
| C08 | C09 | C10 | H2 | 62.7° | 59.9° |
| C08 | C09 | C10 | H3 | 177.3° | 180.0° |
| C09 | C08 | C30 | H24 | 0.2° | 0.0° |
| C13 | C14 | C28 | C27 | 178.9° | 179.5° |
| C13 | C14 | C15 | H4 | 1.2° | 0.0° |
| C13 | C14 | C28 | H8 | 1.1° | 0.0° |
| C14 | C28 | C27 | H8 | 180.0° | 179.5° |
| C28 | C14 | C13 | O29 | 52.9° | 147.6° |
| C28 | C14 | C15 | H4 | 178.6° | 180.0° |
| C14 | C28 | C27 | H23 | 179.7° | 179.5° |
| C09 | C10 | H1 | H2 | 120.0° | 119.9° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H1 | C10 | C09 | H13 | 61.2° | 60.0° |
| H2 | C10 | C09 | H13 | 178.8° | 180.0° |
| H3 | C10 | C09 | H13 | 58.8° | 59.9° |
| H5 | C24 | H6 | H7 | 120.0° | 120.0° |
| H8 | C28 | C27 | H23 | 0.3° | 0.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.1° |
| H17 | C18 | C19 | H19 | 60.4° | 180.0° |
| H17 | C18 | C19 | H20 | 59.7° | 60.0° |
| H17 | C18 | C19 | H21 | 179.7° | 60.0° |
| H18 | C18 | C19 | H19 | 60.3° | 60.0° |
| H18 | C18 | C19 | H20 | 179.7° | 60.0° |
| H18 | C18 | C19 | H21 | 59.7° | 180.0° |
| H19 | C19 | H20 | H21 | 120.0° | 119.9° |
