A1I36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.37Å | 1.41Å | Aromatic |
| C14 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C04 | sing | 1.51Å | 1.57Å | |
| N13 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| N13 | C09 | doub | 1.29Å | 1.32Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N08 | C09 | sing | 1.38Å | 1.42Å | |
| N08 | C05 | sing | 1.40Å | 1.39Å | |
| C09 | S10 | sing | 1.76Å | 1.77Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.68Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
| C22 | O23 | sing | 1.43Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| N06 | N07 | sing | 1.28Å | 1.37Å | Aromatic |
| C02 | N07 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.41Å | |
| C20 | C21 | sing | 1.53Å | 1.58Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C21 | O24 | sing | 1.43Å | 1.42Å | |
| C19 | N01 | sing | 1.46Å | 1.49Å | |
| N01 | C25 | sing | 1.39Å | 1.39Å | |
| C25 | S32 | sing | 1.76Å | 1.78Å | Aromatic |
| C25 | N26 | doub | 1.29Å | 1.31Å | Aromatic |
| S32 | C31 | sing | 1.71Å | 1.65Å | Aromatic |
| N26 | C27 | sing | 1.34Å | 1.34Å | Aromatic |
| C31 | C27 | doub | 1.35Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.50Å | |
| O30 | C28 | doub | 1.22Å | 1.26Å | |
| C28 | O29 | sing | 1.35Å | 1.25Å | |
| 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) |
| C15 | C14 | C12 | 121.6° | 120.4° |
| C14 | C15 | C16 | 119.4° | 120.6° |
| C15 | C14 | H3 | 119.2° | 119.7° |
| C14 | C15 | H4 | 120.3° | 119.7° |
| C14 | C12 | N13 | 128.0° | 128.8° |
| C14 | C12 | C11 | 117.9° | 118.4° |
| C12 | C14 | H3 | 119.2° | 119.8° |
| C15 | C16 | C17 | 119.1° | 120.0° |
| C16 | C15 | H4 | 120.3° | 119.7° |
| C15 | C16 | H5 | 120.5° | 120.0° |
| C18 | C04 | C05 | 120.8° | 121.0° |
| C18 | C04 | C03 | 120.0° | 121.0° |
| C04 | C18 | H7 | 109.5° | 109.5° |
| C04 | C18 | H8 | 109.5° | 109.5° |
| C04 | C18 | H9 | 109.4° | 109.5° |
| C12 | N13 | C09 | 112.1° | 117.9° |
| N13 | C12 | C11 | 114.0° | 112.8° |
| N13 | C09 | N08 | 121.3° | 124.8° |
| N13 | C09 | S10 | 112.9° | 110.4° |
| C12 | C11 | C17 | 120.5° | 120.4° |
| C12 | C11 | S10 | 112.1° | 108.4° |
| C09 | N08 | C05 | 122.4° | 120.0° |
| N08 | C09 | S10 | 125.7° | 124.8° |
| C09 | N08 | H2 | 118.8° | 120.0° |
| N08 | C05 | C04 | 120.7° | 120.1° |
| N08 | C05 | N06 | 119.5° | 120.0° |
| C05 | N08 | H2 | 118.8° | 120.0° |
| C09 | S10 | C11 | 88.9° | 90.4° |
| C16 | C17 | C11 | 121.3° | 120.2° |
| C17 | C16 | H5 | 120.5° | 120.0° |
| C16 | C17 | H6 | 119.3° | 119.9° |
| C17 | C11 | S10 | 127.3° | 131.2° |
| C11 | C17 | H6 | 119.3° | 119.9° |
| C05 | C04 | C03 | 119.2° | 118.0° |
| C04 | C05 | N06 | 119.7° | 119.9° |
| C04 | C03 | C02 | 119.1° | 118.0° |
| C04 | C03 | H1 | 120.5° | 121.0° |
| C05 | N06 | N07 | 121.2° | 122.1° |
| O23 | C22 | C21 | 108.9° | 109.5° |
| O23 | C22 | H15 | 109.6° | 109.5° |
| O23 | C22 | H16 | 109.6° | 109.4° |
| C22 | O23 | H17 | 109.5° | 114.0° |
| C22 | C21 | C20 | 109.0° | 109.5° |
| C22 | C21 | O24 | 110.5° | 109.5° |
| C22 | C21 | H14 | 108.6° | 109.4° |
| C21 | C22 | H15 | 109.6° | 109.5° |
| C21 | C22 | H16 | 109.6° | 109.5° |
| C03 | C02 | N07 | 119.7° | 119.8° |
| C03 | C02 | N01 | 120.8° | 120.1° |
| C02 | C03 | H1 | 120.4° | 121.0° |
| N06 | N07 | C02 | 121.2° | 122.2° |
| N07 | C02 | N01 | 119.5° | 120.1° |
| C02 | N01 | C19 | 121.3° | 120.0° |
| C02 | N01 | C25 | 120.9° | 120.0° |
| C21 | C20 | C19 | 109.2° | 109.5° |
| C20 | C21 | O24 | 109.7° | 109.5° |
| C21 | C20 | H12 | 109.6° | 109.5° |
| C21 | C20 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 108.5° | 109.5° |
| C20 | C19 | N01 | 106.9° | 109.5° |
| C20 | C19 | H10 | 110.1° | 109.4° |
| C20 | C19 | H11 | 110.1° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C19 | C20 | H13 | 109.6° | 109.4° |
| O24 | C21 | H14 | 110.5° | 109.5° |
| C21 | O24 | H18 | 109.5° | 114.0° |
| C19 | N01 | C25 | 116.2° | 120.1° |
| N01 | C19 | H10 | 110.1° | 109.5° |
| N01 | C19 | H11 | 110.1° | 109.5° |
| N01 | C25 | S32 | 127.4° | 125.2° |
| N01 | C25 | N26 | 123.0° | 125.3° |
| S32 | C25 | N26 | 109.5° | 109.5° |
| C25 | S32 | C31 | 90.4° | 90.7° |
| C25 | N26 | C27 | 115.9° | 115.6° |
| S32 | C31 | C27 | 112.2° | 109.2° |
| S32 | C31 | H20 | 123.9° | 125.3° |
| N26 | C27 | C31 | 112.0° | 115.0° |
| N26 | C27 | C28 | 123.7° | 122.6° |
| C31 | C27 | C28 | 124.3° | 122.5° |
| C27 | C31 | H20 | 123.9° | 125.5° |
| C27 | C28 | O30 | 120.6° | 120.0° |
| C27 | C28 | O29 | 118.6° | 120.0° |
| O30 | C28 | O29 | 120.4° | 120.0° |
| C28 | O29 | H19 | 109.5° | 117.0° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C12 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C12 | N13 | 179.9° | 179.7° |
| C15 | C14 | C12 | C11 | 4.4° | 0.1° |
| C14 | C15 | C16 | C17 | 1.9° | 0.0° |
| C14 | C15 | C16 | H5 | 178.1° | 179.9° |
| C12 | C14 | C15 | C16 | 5.3° | 0.1° |
| C14 | C12 | N13 | C11 | 175.9° | 179.6° |
| C14 | C12 | N13 | C09 | 177.3° | 179.8° |
| C14 | C12 | C11 | C17 | 0.2° | 0.1° |
| C14 | C12 | C11 | S10 | 177.1° | 180.0° |
| C12 | C14 | C15 | H4 | 174.7° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | C11 | 2.2° | 0.0° |
| C16 | C15 | C14 | H3 | 174.7° | 180.0° |
| C15 | C16 | C17 | H6 | 177.8° | 180.0° |
| C18 | C04 | C05 | N08 | 5.0° | 0.0° |
| C18 | C04 | C05 | C03 | 178.6° | 180.0° |
| C18 | C04 | C05 | N06 | 178.8° | 180.0° |
| C18 | C04 | C03 | C02 | 178.2° | 180.0° |
| C18 | C04 | C03 | H1 | 1.8° | 0.0° |
| C04 | C18 | H7 | H8 | 120.0° | 120.0° |
| C04 | C18 | H7 | H9 | 120.0° | 120.0° |
| C04 | C18 | H8 | H9 | 119.9° | 120.1° |
| C12 | N13 | C09 | N08 | 175.5° | 179.8° |
| C12 | N13 | C09 | S10 | 1.3° | 0.5° |
| N13 | C12 | C11 | C17 | 176.5° | 179.8° |
| N13 | C12 | C11 | S10 | 0.8° | 0.3° |
| N13 | C12 | C14 | H3 | 0.1° | 0.4° |
| C09 | N13 | C12 | C11 | 1.4° | 0.6° |
| N13 | C09 | N08 | S10 | 176.4° | 179.6° |
| N13 | C09 | N08 | C05 | 175.1° | 0.4° |
| N13 | C09 | S10 | C11 | 0.7° | 0.3° |
| N13 | C09 | N08 | H2 | 4.9° | 179.7° |
| C12 | C11 | S10 | C09 | 0.1° | 0.0° |
| C12 | C11 | C17 | C16 | 3.1° | 0.1° |
| C12 | C11 | C17 | S10 | 176.9° | 179.9° |
| C11 | C12 | C14 | H3 | 175.6° | 179.9° |
| C12 | C11 | C17 | H6 | 176.8° | 179.9° |
| C09 | N08 | C05 | H2 | 180.0° | 180.0° |
| N08 | C09 | S10 | C11 | 176.0° | 179.9° |
| C09 | N08 | C05 | C04 | 164.6° | 180.0° |
| C09 | N08 | C05 | N06 | 19.2° | 0.0° |
| C05 | N08 | C09 | S10 | 1.3° | 180.0° |
| N08 | C05 | C04 | N06 | 176.2° | 180.0° |
| N08 | C05 | C04 | C03 | 176.4° | 180.0° |
| N08 | C05 | N06 | N07 | 177.7° | 180.0° |
| C09 | S10 | C11 | C17 | 177.1° | 179.9° |
| S10 | C09 | N08 | H2 | 178.7° | 0.0° |
| C16 | C17 | C11 | H6 | 180.0° | 180.0° |
| C16 | C17 | C11 | S10 | 179.9° | 180.0° |
| C17 | C16 | C15 | H4 | 178.1° | 180.0° |
| C11 | C17 | C16 | H5 | 177.8° | 179.9° |
| S10 | C11 | C17 | H6 | 0.1° | 0.1° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | N06 | N07 | 1.5° | 0.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C04 | C05 | N08 | H2 | 15.4° | 0.0° |
| C05 | C04 | C18 | H7 | 90.7° | 90.0° |
| C05 | C04 | C18 | H8 | 149.3° | 150.0° |
| C05 | C04 | C18 | H9 | 29.3° | 30.0° |
| C03 | C04 | C05 | N06 | 0.3° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | N07 | 0.2° | 0.0° |
| C04 | C03 | C02 | N01 | 179.9° | 179.7° |
| C03 | C04 | C18 | H7 | 90.7° | 90.0° |
| C03 | C04 | C18 | H8 | 29.3° | 30.0° |
| C03 | C04 | C18 | H9 | 149.3° | 150.0° |
| C05 | N06 | N07 | C02 | 2.1° | 0.0° |
| N06 | C05 | N08 | H2 | 160.8° | 180.0° |
| O23 | C22 | C21 | H15 | 119.9° | 120.0° |
| O23 | C22 | C21 | H16 | 119.9° | 120.0° |
| O23 | C22 | C21 | C20 | 68.8° | 175.0° |
| O23 | C22 | C21 | O24 | 170.6° | 65.0° |
| O23 | C22 | C21 | H14 | 49.2° | 55.0° |
| O23 | C22 | H15 | H16 | 120.2° | 120.0° |
| C22 | C21 | C20 | O24 | 121.1° | 120.0° |
| C22 | C21 | C20 | H14 | 118.1° | 120.0° |
| C22 | C21 | C20 | C19 | 155.1° | 175.0° |
| C22 | C21 | O24 | H14 | 120.3° | 120.0° |
| C22 | C21 | C20 | H12 | 35.1° | 55.1° |
| C22 | C21 | C20 | H13 | 85.0° | 65.0° |
| C21 | C22 | H15 | H16 | 120.3° | 120.0° |
| C21 | C22 | O23 | H17 | 180.0° | 180.0° |
| C22 | C21 | O24 | H18 | 180.0° | 60.0° |
| C03 | C02 | N07 | N06 | 1.5° | 0.0° |
| C03 | C02 | N07 | N01 | 179.8° | 179.7° |
| C03 | C02 | N01 | C19 | 17.3° | 84.9° |
| C03 | C02 | N01 | C25 | 177.4° | 94.8° |
| N06 | N07 | C02 | N01 | 178.7° | 179.7° |
| N07 | C02 | N01 | C19 | 162.9° | 94.8° |
| N07 | C02 | N01 | C25 | 2.4° | 85.5° |
| N07 | C02 | C03 | H1 | 179.8° | 180.0° |
| C02 | N01 | C19 | C20 | 93.8° | 90.3° |
| C02 | N01 | C19 | C25 | 165.9° | 179.7° |
| C02 | N01 | C25 | S32 | 2.4° | 174.5° |
| C02 | N01 | C25 | N26 | 173.4° | 5.2° |
| N01 | C02 | C03 | H1 | 0.1° | 0.3° |
| C02 | N01 | C19 | H10 | 146.6° | 29.7° |
| C02 | N01 | C19 | H11 | 25.8° | 149.7° |
| C21 | C20 | C19 | H12 | 120.0° | 120.0° |
| C21 | C20 | C19 | H13 | 119.9° | 120.0° |
| C20 | C21 | O24 | H14 | 119.6° | 120.1° |
| C21 | C20 | C19 | N01 | 175.6° | 180.0° |
| C21 | C20 | C19 | H10 | 56.0° | 60.0° |
| C21 | C20 | C19 | H11 | 64.8° | 60.0° |
| C21 | C20 | H12 | H13 | 120.1° | 120.1° |
| C20 | C21 | C22 | H15 | 171.3° | 55.0° |
| C20 | C21 | C22 | H16 | 51.1° | 65.0° |
| C20 | C21 | O24 | H18 | 59.9° | 60.0° |
| C19 | C20 | C21 | O24 | 33.9° | 65.1° |
| C20 | C19 | N01 | H10 | 119.6° | 120.0° |
| C20 | C19 | N01 | H11 | 119.6° | 120.0° |
| C20 | C19 | N01 | C25 | 100.3° | 90.0° |
| C20 | C19 | H10 | H11 | 121.2° | 119.9° |
| C19 | C20 | H12 | H13 | 120.1° | 120.0° |
| C19 | C20 | C21 | H14 | 86.9° | 55.0° |
| O24 | C21 | C20 | H12 | 86.0° | 175.0° |
| O24 | C21 | C20 | H13 | 153.9° | 54.9° |
| O24 | C21 | C22 | H15 | 50.7° | 175.0° |
| O24 | C21 | C22 | H16 | 69.5° | 55.0° |
| C19 | N01 | C25 | S32 | 168.4° | 5.8° |
| C19 | N01 | C25 | N26 | 7.4° | 174.6° |
| N01 | C19 | H10 | H11 | 121.2° | 120.1° |
| N01 | C19 | C20 | H12 | 64.4° | 60.0° |
| N01 | C19 | C20 | H13 | 55.7° | 60.0° |
| N01 | C25 | S32 | N26 | 176.3° | 179.7° |
| N01 | C25 | S32 | C31 | 178.3° | 179.9° |
| N01 | C25 | N26 | C27 | 178.7° | 180.0° |
| C25 | N01 | C19 | H10 | 19.3° | 150.0° |
| C25 | N01 | C19 | H11 | 140.1° | 30.0° |
| S32 | C25 | N26 | C27 | 2.2° | 0.3° |
| C25 | S32 | C31 | C27 | 1.3° | 0.3° |
| C25 | S32 | C31 | H20 | 178.7° | 179.9° |
| N26 | C25 | S32 | C31 | 2.0° | 0.3° |
| C25 | N26 | C27 | C31 | 1.4° | 0.1° |
| C25 | N26 | C27 | C28 | 177.7° | 180.0° |
| S32 | C31 | C27 | N26 | 0.3° | 0.2° |
| S32 | C31 | C27 | H20 | 180.0° | 179.9° |
| S32 | C31 | C27 | C28 | 179.3° | 179.7° |
| N26 | C27 | C31 | C28 | 179.0° | 179.9° |
| N26 | C27 | C28 | O30 | 16.4° | 180.0° |
| N26 | C27 | C28 | O29 | 169.9° | 0.1° |
| N26 | C27 | C31 | H20 | 179.7° | 180.0° |
| C31 | C27 | C28 | O30 | 162.5° | 0.1° |
| C31 | C27 | C28 | O29 | 11.2° | 180.0° |
| C27 | C28 | O30 | O29 | 173.5° | 180.0° |
| C27 | C28 | O29 | H19 | 173.6° | 180.0° |
| C28 | C27 | C31 | H20 | 0.7° | 0.1° |
| O30 | C28 | O29 | H19 | 0.0° | 0.0° |
| H3 | C14 | C15 | H4 | 5.3° | 0.0° |
| H4 | C15 | C16 | H5 | 1.9° | 0.0° |
| H5 | C16 | C17 | H6 | 2.2° | 0.1° |
| H7 | C18 | H8 | H9 | 120.0° | 119.9° |
| H10 | C19 | C20 | H12 | 176.0° | 180.0° |
| H10 | C19 | C20 | H13 | 63.9° | 60.1° |
| H11 | C19 | C20 | H12 | 55.2° | 60.0° |
| H11 | C19 | C20 | H13 | 175.3° | 180.0° |
| H12 | C20 | C21 | H14 | 153.2° | 64.9° |
| H13 | C20 | C21 | H14 | 33.1° | 175.0° |
| H14 | C21 | C22 | H15 | 70.8° | 65.0° |
| H14 | C21 | C22 | H16 | 169.1° | 175.0° |
| H14 | C21 | O24 | H18 | 59.7° | 180.0° |
| H15 | C22 | O23 | H17 | 60.0° | 60.0° |
| H16 | C22 | O23 | H17 | 60.1° | 60.0° |
