A1I15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.30Å | 1.26Å | |
| N03 | C02 | sing | 1.37Å | 1.46Å | |
| C02 | N04 | sing | 1.38Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C08 | N09 | sing | 1.46Å | 1.46Å | |
| C08 | C20 | sing | 1.51Å | 1.53Å | |
| N04 | C05 | sing | 1.46Å | 1.46Å | |
| N09 | C10 | sing | 1.35Å | 1.46Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| O19 | C18 | sing | 1.36Å | 1.38Å | |
| C10 | O11 | doub | 1.22Å | 1.18Å | |
| C10 | C12 | sing | 1.48Å | 1.52Å | |
| C18 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.39Å | |
| N22 | C20 | sing | 1.35Å | 1.45Å | |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | O21 | doub | 1.21Å | 1.19Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.27Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | O25 | sing | 1.43Å | 1.41Å | |
| C23 | C26 | sing | 1.51Å | 1.55Å | |
| C26 | O27 | sing | 1.34Å | 1.27Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N03 | H3 | sing | 0.97Å | 1.00Å | |
| N03 | H4 | sing | 0.97Å | 1.00Å | |
| N04 | H5 | sing | 0.97Å | 1.00Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O19 | H18 | sing | 0.97Å | 0.95Å | |
| N22 | H19 | sing | 0.97Å | 1.00Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å | |
| O27 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 119.1° | 120.0° |
| N01 | C02 | N04 | 117.0° | 120.0° |
| C02 | N01 | H1 | 112.0° | 120.1° |
| N03 | C02 | N04 | 123.8° | 120.0° |
| C02 | N03 | H3 | 120.0° | 120.0° |
| C02 | N03 | H4 | 120.0° | 120.0° |
| C02 | N04 | C05 | 125.3° | 120.0° |
| C02 | N04 | H5 | 117.4° | 120.0° |
| C08 | C07 | C06 | 116.3° | 109.4° |
| C07 | C08 | N09 | 107.2° | 109.5° |
| C07 | C08 | C20 | 106.5° | 109.4° |
| C08 | C07 | H10 | 107.8° | 109.5° |
| C08 | C07 | H11 | 107.7° | 109.5° |
| C07 | C08 | H12 | 110.3° | 109.5° |
| C07 | C06 | C05 | 117.0° | 109.5° |
| C07 | C06 | H8 | 107.6° | 109.5° |
| C07 | C06 | H9 | 107.6° | 109.5° |
| C06 | C07 | H10 | 107.7° | 109.5° |
| C06 | C07 | H11 | 107.7° | 109.5° |
| N09 | C08 | C20 | 111.1° | 109.5° |
| C08 | N09 | C10 | 126.4° | 120.0° |
| N09 | C08 | H12 | 111.4° | 109.5° |
| C08 | N09 | H13 | 116.8° | 120.0° |
| C08 | C20 | N22 | 121.7° | 120.0° |
| C08 | C20 | O21 | 120.5° | 120.0° |
| C20 | C08 | H12 | 110.3° | 109.4° |
| N04 | C05 | C06 | 111.0° | 109.4° |
| C05 | N04 | H5 | 117.3° | 120.0° |
| N04 | C05 | H6 | 109.1° | 109.6° |
| N04 | C05 | H7 | 109.1° | 109.5° |
| N09 | C10 | O11 | 123.6° | 120.0° |
| N09 | C10 | C12 | 116.9° | 120.0° |
| C10 | N09 | H13 | 116.8° | 120.0° |
| C06 | C05 | H6 | 109.1° | 109.5° |
| C06 | C05 | H7 | 109.1° | 109.4° |
| C05 | C06 | H8 | 107.5° | 109.5° |
| C05 | C06 | H9 | 107.5° | 109.5° |
| O19 | C18 | C12 | 118.4° | 120.2° |
| O19 | C18 | C16 | 120.4° | 120.1° |
| C18 | O19 | H18 | 109.5° | 114.0° |
| O11 | C10 | C12 | 119.5° | 120.0° |
| C10 | C12 | C18 | 118.7° | 120.2° |
| C10 | C12 | C13 | 121.7° | 120.1° |
| C12 | C18 | C16 | 121.2° | 119.7° |
| C18 | C12 | C13 | 119.6° | 119.7° |
| C18 | C16 | O17 | 119.1° | 120.0° |
| C18 | C16 | C15 | 120.7° | 119.9° |
| O17 | C16 | C15 | 120.2° | 120.1° |
| C16 | O17 | H17 | 109.5° | 114.0° |
| C20 | N22 | C23 | 118.4° | 120.1° |
| N22 | C20 | O21 | 117.8° | 120.0° |
| C20 | N22 | H19 | 120.8° | 120.0° |
| N22 | C23 | C24 | 109.3° | 109.5° |
| N22 | C23 | C26 | 110.4° | 109.5° |
| C23 | N22 | H19 | 120.8° | 120.0° |
| N22 | C23 | H20 | 108.6° | 109.4° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H14 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.2° | 120.4° |
| C16 | C15 | H16 | 120.4° | 119.8° |
| O28 | C26 | C23 | 121.4° | 120.0° |
| O28 | C26 | O27 | 118.7° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.3° |
| C14 | C13 | H14 | 120.2° | 120.0° |
| C13 | C14 | H15 | 120.2° | 119.8° |
| C15 | C14 | H15 | 120.2° | 119.8° |
| C14 | C15 | H16 | 120.4° | 119.9° |
| C23 | C24 | O25 | 107.9° | 109.4° |
| C24 | C23 | C26 | 113.2° | 109.5° |
| C24 | C23 | H20 | 107.7° | 109.5° |
| C23 | C24 | H21 | 109.9° | 109.5° |
| C23 | C24 | H22 | 109.9° | 109.5° |
| O25 | C24 | H21 | 109.9° | 109.5° |
| O25 | C24 | H22 | 109.9° | 109.5° |
| C24 | O25 | H23 | 109.5° | 114.0° |
| C23 | C26 | O27 | 119.9° | 120.0° |
| C26 | C23 | H20 | 107.5° | 109.4° |
| C26 | O27 | H24 | 109.5° | 117.0° |
| H3 | N03 | H4 | 120.0° | 120.0° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H21 | C24 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N04 | 179.6° | 180.0° |
| N01 | C02 | N04 | C05 | 179.0° | 0.1° |
| N01 | C02 | N03 | H3 | 179.6° | 0.0° |
| N01 | C02 | N03 | H4 | 0.3° | 180.0° |
| N01 | C02 | N04 | H5 | 1.0° | 180.0° |
| N03 | C02 | N04 | C05 | 1.4° | 180.0° |
| N03 | C02 | N01 | H1 | 179.6° | 180.0° |
| C02 | N03 | H3 | H4 | 180.0° | 180.0° |
| N03 | C02 | N04 | H5 | 178.6° | 0.1° |
| C02 | N04 | C05 | H5 | 180.0° | 179.9° |
| C02 | N04 | C05 | C06 | 92.2° | 180.0° |
| N04 | C02 | N01 | H1 | 0.0° | 0.0° |
| N04 | C02 | N03 | H3 | 0.0° | 180.0° |
| N04 | C02 | N03 | H4 | 180.0° | 0.1° |
| C02 | N04 | C05 | H6 | 147.5° | 60.0° |
| C02 | N04 | C05 | H7 | 28.0° | 60.1° |
| C08 | C07 | C06 | H10 | 121.0° | 120.0° |
| C08 | C07 | C06 | H11 | 121.0° | 120.0° |
| C07 | C08 | N09 | C20 | 115.9° | 120.0° |
| C07 | C08 | N09 | H12 | 120.7° | 120.1° |
| C07 | C08 | C20 | H12 | 119.6° | 120.0° |
| C07 | C08 | N09 | C10 | 177.6° | 155.1° |
| C08 | C07 | C06 | C05 | 105.4° | 180.0° |
| C07 | C08 | C20 | N22 | 86.2° | 60.0° |
| C07 | C08 | C20 | O21 | 92.3° | 120.0° |
| C08 | C07 | C06 | H8 | 133.5° | 60.0° |
| C08 | C07 | C06 | H9 | 15.7° | 60.0° |
| C08 | C07 | H10 | H11 | 116.9° | 120.0° |
| C07 | C08 | N09 | H13 | 2.4° | 25.0° |
| C06 | C07 | C08 | N09 | 61.3° | 65.0° |
| C06 | C07 | C08 | C20 | 57.7° | 175.0° |
| C07 | C06 | C05 | N04 | 22.3° | 180.0° |
| C07 | C06 | C05 | H8 | 121.1° | 120.0° |
| C07 | C06 | C05 | H9 | 121.1° | 120.0° |
| C07 | C06 | C05 | H6 | 97.9° | 60.0° |
| C07 | C06 | C05 | H7 | 142.6° | 60.0° |
| C07 | C06 | H8 | H9 | 116.6° | 120.0° |
| C06 | C07 | H10 | H11 | 116.9° | 120.0° |
| C06 | C07 | C08 | H12 | 177.2° | 55.0° |
| N09 | C08 | C20 | H12 | 124.0° | 120.0° |
| C08 | N09 | C10 | H13 | 180.0° | 180.0° |
| C08 | N09 | C10 | O11 | 1.9° | 0.0° |
| C08 | N09 | C10 | C12 | 177.1° | 180.0° |
| N09 | C08 | C20 | N22 | 157.4° | 180.0° |
| N09 | C08 | C20 | O21 | 24.1° | 0.0° |
| N09 | C08 | C07 | H10 | 177.6° | 175.0° |
| N09 | C08 | C07 | H11 | 59.7° | 55.0° |
| C20 | C08 | N09 | C10 | 66.4° | 85.0° |
| C08 | C20 | N22 | O21 | 178.6° | 180.0° |
| C08 | C20 | N22 | C23 | 179.3° | 180.0° |
| C20 | C08 | C07 | H10 | 63.4° | 55.0° |
| C20 | C08 | C07 | H11 | 178.6° | 65.0° |
| C20 | C08 | N09 | H13 | 113.6° | 95.0° |
| C08 | C20 | N22 | H19 | 0.7° | 0.0° |
| N04 | C05 | C06 | H6 | 120.2° | 120.1° |
| N04 | C05 | C06 | H7 | 120.3° | 120.0° |
| N04 | C05 | H6 | H7 | 119.3° | 120.1° |
| N04 | C05 | C06 | H8 | 98.8° | 60.0° |
| N04 | C05 | C06 | H9 | 143.4° | 60.1° |
| N09 | C10 | O11 | C12 | 179.0° | 180.0° |
| N09 | C10 | C12 | C18 | 2.2° | 179.7° |
| N09 | C10 | C12 | C13 | 178.9° | 0.0° |
| C10 | N09 | C08 | H12 | 56.9° | 35.0° |
| C06 | C05 | N04 | H5 | 87.8° | 0.0° |
| C06 | C05 | H6 | H7 | 119.3° | 119.9° |
| C05 | C06 | H8 | H9 | 116.6° | 120.0° |
| C05 | C06 | C07 | H10 | 15.6° | 60.0° |
| C05 | C06 | C07 | H11 | 133.6° | 60.0° |
| O19 | C18 | C12 | C10 | 1.3° | 0.0° |
| O19 | C18 | C12 | C16 | 179.9° | 179.7° |
| O19 | C18 | C16 | O17 | 1.3° | 0.0° |
| O19 | C18 | C12 | C13 | 178.1° | 179.8° |
| O19 | C18 | C16 | C15 | 179.7° | 179.8° |
| O11 | C10 | C12 | C18 | 176.8° | 0.3° |
| O11 | C10 | C12 | C13 | 0.1° | 180.0° |
| O11 | C10 | N09 | H13 | 178.1° | 180.0° |
| C10 | C12 | C18 | C13 | 176.8° | 179.7° |
| C10 | C12 | C18 | C16 | 178.6° | 179.8° |
| C10 | C12 | C13 | C14 | 179.5° | 180.0° |
| C12 | C10 | N09 | H13 | 2.9° | 0.0° |
| C10 | C12 | C13 | H14 | 0.4° | 0.0° |
| C12 | C18 | C16 | O17 | 178.9° | 179.7° |
| C12 | C18 | C16 | C15 | 0.4° | 0.5° |
| C18 | C12 | C13 | C14 | 2.9° | 0.3° |
| C18 | C12 | C13 | H14 | 177.1° | 179.7° |
| C12 | C18 | O19 | H18 | 180.0° | 90.0° |
| C18 | C16 | O17 | C15 | 178.4° | 179.8° |
| C16 | C18 | C12 | C13 | 1.8° | 0.5° |
| C18 | C16 | C15 | C14 | 1.5° | 0.2° |
| C18 | C16 | C15 | H16 | 178.5° | 179.8° |
| C18 | C16 | O17 | H17 | 180.0° | 89.8° |
| C16 | C18 | O19 | H18 | 0.1° | 89.8° |
| O17 | C16 | C15 | C14 | 180.0° | 180.0° |
| O17 | C16 | C15 | H16 | 0.0° | 0.0° |
| C20 | N22 | C23 | H19 | 180.0° | 180.0° |
| C20 | N22 | C23 | C24 | 139.5° | 155.0° |
| C20 | N22 | C23 | C26 | 95.4° | 84.9° |
| N22 | C20 | C08 | H12 | 33.4° | 60.0° |
| C20 | N22 | C23 | H20 | 22.2° | 35.0° |
| C23 | N22 | C20 | O21 | 0.8° | 0.0° |
| N22 | C23 | C26 | O28 | 17.7° | 0.1° |
| N22 | C23 | C24 | C26 | 123.5° | 120.0° |
| N22 | C23 | C24 | H20 | 117.9° | 120.0° |
| N22 | C23 | C24 | O25 | 111.7° | 65.0° |
| N22 | C23 | C26 | H20 | 118.3° | 119.9° |
| N22 | C23 | C26 | O27 | 160.8° | 180.0° |
| N22 | C23 | C24 | H21 | 8.0° | 175.0° |
| N22 | C23 | C24 | H22 | 128.5° | 55.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | H15 | 178.2° | 180.0° |
| O21 | C20 | C08 | H12 | 148.1° | 120.0° |
| O21 | C20 | N22 | H19 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.6° | 180.0° |
| C15 | C16 | O17 | H17 | 1.6° | 90.0° |
| O28 | C26 | C23 | C24 | 105.2° | 120.0° |
| O28 | C26 | C23 | O27 | 178.5° | 180.0° |
| O28 | C26 | C23 | H20 | 136.0° | 120.0° |
| O28 | C26 | O27 | H24 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H16 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 178.2° | 180.0° |
| C23 | C24 | O25 | H21 | 119.8° | 120.0° |
| C23 | C24 | O25 | H22 | 119.8° | 120.0° |
| C24 | C23 | C26 | H20 | 118.8° | 120.0° |
| C24 | C23 | C26 | O27 | 76.2° | 60.0° |
| C24 | C23 | N22 | H19 | 40.5° | 25.0° |
| C23 | C24 | H21 | H22 | 120.7° | 120.0° |
| C23 | C24 | O25 | H23 | 180.0° | 180.0° |
| O25 | C24 | C23 | C26 | 124.8° | 55.0° |
| O25 | C24 | C23 | H20 | 6.1° | 175.0° |
| O25 | C24 | H21 | H22 | 120.7° | 120.0° |
| C26 | C23 | N22 | H19 | 84.6° | 95.1° |
| C26 | C23 | C24 | H21 | 115.4° | 65.0° |
| C26 | C23 | C24 | H22 | 5.0° | 175.0° |
| C23 | C26 | O27 | H24 | 178.5° | 180.0° |
| O27 | C26 | C23 | H20 | 42.5° | 60.0° |
| H5 | N04 | C05 | H6 | 32.4° | 120.0° |
| H5 | N04 | C05 | H7 | 152.0° | 120.0° |
| H6 | C05 | C06 | H8 | 141.0° | 179.9° |
| H6 | C05 | C06 | H9 | 23.2° | 60.0° |
| H7 | C05 | C06 | H8 | 21.5° | 60.0° |
| H7 | C05 | C06 | H9 | 96.3° | 180.0° |
| H8 | C06 | C07 | H10 | 105.4° | 180.0° |
| H8 | C06 | C07 | H11 | 12.5° | 60.0° |
| H9 | C06 | C07 | H10 | 136.7° | 59.9° |
| H9 | C06 | C07 | H11 | 105.3° | 180.0° |
| H10 | C07 | C08 | H12 | 56.2° | 64.9° |
| H11 | C07 | C08 | H12 | 61.8° | 175.0° |
| H12 | C08 | N09 | H13 | 123.1° | 145.1° |
| H14 | C13 | C14 | H15 | 1.8° | 0.1° |
| H15 | C14 | C15 | H16 | 0.4° | 0.0° |
| H19 | N22 | C23 | H20 | 157.8° | 145.0° |
| H20 | C23 | C24 | H21 | 125.9° | 55.0° |
| H20 | C23 | C24 | H22 | 113.6° | 65.0° |
| H21 | C24 | O25 | H23 | 60.2° | 60.0° |
| H22 | C24 | O25 | H23 | 60.2° | 60.0° |






