IAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C1 | O3 | doub | 1.22Å | 1.21Å | |
| C1 | C20 | sing | 1.47Å | 1.48Å | |
| N2 | C4 | sing | 1.40Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.46Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.47Å | |
| C19 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N22 | sing | 1.36Å | 1.36Å | Aromatic |
| C21 | N25 | sing | 1.35Å | 1.36Å | |
| C21 | O26 | doub | 1.22Å | 1.22Å | |
| N22 | C27 | sing | 1.47Å | 1.46Å | |
| N22 | N23 | sing | 1.40Å | 1.39Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.32Å | Aromatic |
| N25 | C28 | sing | 1.46Å | 1.49Å | |
| N25 | C29 | sing | 1.46Å | 1.47Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O3 | 117.2° | 120.0° |
| N2 | C1 | C20 | 119.9° | 120.0° |
| C1 | N2 | C4 | 125.4° | 120.0° |
| C1 | N2 | H12 | 117.3° | 120.0° |
| O3 | C1 | C20 | 122.9° | 120.0° |
| C1 | C20 | C19 | 127.3° | 126.5° |
| C1 | C20 | N22 | 126.9° | 126.6° |
| N2 | C4 | C5 | 116.6° | 119.8° |
| N2 | C4 | C7 | 122.2° | 119.8° |
| C4 | N2 | H12 | 117.3° | 120.0° |
| C5 | C4 | C7 | 121.1° | 120.4° |
| C4 | C5 | C6 | 122.1° | 120.5° |
| C4 | C5 | H13 | 118.9° | 119.8° |
| C4 | C7 | C8 | 116.5° | 119.7° |
| C4 | C7 | H15 | 121.7° | 120.1° |
| C5 | C6 | C9 | 116.7° | 119.9° |
| C6 | C5 | H13 | 119.0° | 119.8° |
| C5 | C6 | H14 | 121.7° | 120.1° |
| C6 | C9 | C8 | 122.2° | 120.0° |
| C6 | C9 | N10 | 131.7° | 133.8° |
| C9 | C6 | H14 | 121.6° | 120.0° |
| C7 | C8 | C9 | 121.2° | 119.5° |
| C7 | C8 | N12 | 132.6° | 133.3° |
| C8 | C7 | H15 | 121.7° | 120.2° |
| C9 | C8 | N12 | 106.1° | 107.2° |
| C8 | C9 | N10 | 106.0° | 106.2° |
| C8 | N12 | C11 | 110.0° | 109.6° |
| C9 | N10 | C11 | 107.0° | 107.2° |
| C9 | N10 | H16 | 126.5° | 126.5° |
| N10 | C11 | N12 | 110.8° | 109.8° |
| N10 | C11 | C13 | 123.0° | 125.1° |
| C11 | N10 | H16 | 126.5° | 126.4° |
| N12 | C11 | C13 | 126.1° | 125.1° |
| C11 | C13 | C14 | 119.8° | 120.2° |
| C11 | C13 | C18 | 120.8° | 120.2° |
| C14 | C13 | C18 | 119.4° | 119.7° |
| C13 | C14 | C15 | 117.7° | 119.9° |
| C13 | C14 | H18 | 121.1° | 120.1° |
| C13 | C18 | C17 | 122.2° | 119.9° |
| C13 | C18 | H4 | 118.9° | 120.1° |
| C14 | C15 | C16 | 123.2° | 120.1° |
| C14 | C15 | H1 | 118.4° | 119.9° |
| C15 | C14 | H18 | 121.1° | 120.1° |
| C15 | C16 | C17 | 118.3° | 120.3° |
| C16 | C15 | H1 | 118.4° | 120.0° |
| C15 | C16 | H2 | 120.9° | 119.8° |
| C16 | C17 | C18 | 119.0° | 120.1° |
| C17 | C16 | H2 | 120.9° | 119.9° |
| C16 | C17 | H3 | 120.5° | 119.9° |
| C18 | C17 | H3 | 120.5° | 120.0° |
| C17 | C18 | H4 | 118.9° | 120.0° |
| C20 | C19 | C21 | 127.0° | 126.4° |
| C20 | C19 | C24 | 109.1° | 107.2° |
| C19 | C20 | N22 | 105.8° | 107.0° |
| C21 | C19 | C24 | 123.8° | 126.4° |
| C19 | C21 | N25 | 122.7° | 120.0° |
| C19 | C21 | O26 | 116.2° | 120.0° |
| C19 | C24 | N23 | 105.6° | 108.5° |
| C19 | C24 | H5 | 127.2° | 125.8° |
| C20 | N22 | C27 | 127.6° | 125.9° |
| C20 | N22 | N23 | 107.4° | 108.2° |
| N25 | C21 | O26 | 121.0° | 120.0° |
| C21 | N25 | C28 | 119.7° | 120.0° |
| C21 | N25 | C29 | 119.0° | 120.0° |
| C27 | N22 | N23 | 125.0° | 125.9° |
| N22 | C27 | H6 | 109.5° | 109.4° |
| N22 | C27 | H7 | 109.4° | 109.5° |
| N22 | C27 | H8 | 109.5° | 109.5° |
| N22 | N23 | C24 | 112.1° | 109.2° |
| N23 | C24 | H5 | 127.2° | 125.8° |
| C28 | N25 | C29 | 121.3° | 120.0° |
| N25 | C28 | H9 | 109.5° | 109.5° |
| N25 | C28 | H10 | 109.5° | 109.5° |
| N25 | C28 | H11 | 109.5° | 109.5° |
| N25 | C29 | H19 | 109.5° | 109.5° |
| N25 | C29 | H20 | 109.5° | 109.5° |
| N25 | C29 | H21 | 109.5° | 109.5° |
| H6 | C27 | H7 | 109.5° | 109.5° |
| H6 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.4° |
| H19 | C29 | H20 | 109.4° | 109.4° |
| H19 | C29 | H21 | 109.5° | 109.4° |
| H20 | C29 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O3 | C20 | 178.8° | 180.0° |
| C1 | N2 | C4 | H12 | 180.0° | 180.0° |
| C1 | N2 | C4 | C5 | 164.1° | 32.8° |
| C1 | N2 | C4 | C7 | 19.7° | 147.3° |
| N2 | C1 | C20 | C19 | 34.7° | 99.2° |
| N2 | C1 | C20 | N22 | 146.1° | 80.7° |
| O3 | C1 | N2 | C4 | 1.4° | 6.8° |
| O3 | C1 | C20 | C19 | 146.5° | 80.9° |
| O3 | C1 | C20 | N22 | 32.7° | 99.2° |
| O3 | C1 | N2 | H12 | 178.6° | 173.2° |
| C20 | C1 | N2 | C4 | 179.7° | 173.2° |
| C1 | C20 | C19 | N22 | 179.4° | 179.9° |
| C1 | C20 | C19 | C21 | 2.6° | 0.1° |
| C1 | C20 | C19 | C24 | 179.1° | 179.8° |
| C1 | C20 | N22 | C27 | 0.7° | 0.1° |
| C1 | C20 | N22 | N23 | 179.5° | 179.6° |
| C20 | C1 | N2 | H12 | 0.3° | 6.8° |
| N2 | C4 | C5 | C7 | 176.3° | 179.9° |
| N2 | C4 | C5 | C6 | 178.7° | 180.0° |
| N2 | C4 | C7 | C8 | 178.9° | 179.9° |
| N2 | C4 | C5 | H13 | 1.3° | 0.0° |
| N2 | C4 | C7 | H15 | 1.1° | 0.1° |
| C4 | C5 | C6 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 0.6° | 0.1° |
| C5 | C4 | C7 | C8 | 2.9° | 0.1° |
| C5 | C4 | N2 | H12 | 15.9° | 147.3° |
| C4 | C5 | C6 | H14 | 179.4° | 180.0° |
| C5 | C4 | C7 | H15 | 177.1° | 180.0° |
| C7 | C4 | C5 | C6 | 2.4° | 0.1° |
| C4 | C7 | C8 | H15 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 1.7° | 0.0° |
| C4 | C7 | C8 | N12 | 179.2° | 179.4° |
| C7 | C4 | N2 | H12 | 160.3° | 32.6° |
| C7 | C4 | C5 | H13 | 177.6° | 179.9° |
| C5 | C6 | C9 | H14 | 180.0° | 180.0° |
| C5 | C6 | C9 | C8 | 0.7° | 0.0° |
| C5 | C6 | C9 | N10 | 177.6° | 180.0° |
| C6 | C9 | C8 | C7 | 0.1° | 0.0° |
| C6 | C9 | C8 | N10 | 177.7° | 180.0° |
| C6 | C9 | C8 | N12 | 179.3° | 179.6° |
| C6 | C9 | N10 | C11 | 176.8° | 179.7° |
| C9 | C6 | C5 | H13 | 179.4° | 179.9° |
| C6 | C9 | N10 | H16 | 3.2° | 0.2° |
| C7 | C8 | C9 | N12 | 179.4° | 179.6° |
| C7 | C8 | C9 | N10 | 177.8° | 180.0° |
| C7 | C8 | N12 | C11 | 175.9° | 179.9° |
| C8 | C9 | N10 | C11 | 0.5° | 0.3° |
| C9 | C8 | N12 | C11 | 3.3° | 0.4° |
| C8 | C9 | C6 | H14 | 179.4° | 180.0° |
| C9 | C8 | C7 | H15 | 178.3° | 180.0° |
| C8 | C9 | N10 | H16 | 179.5° | 179.8° |
| N12 | C8 | C9 | N10 | 1.6° | 0.4° |
| C8 | N12 | C11 | N10 | 3.8° | 0.2° |
| C8 | N12 | C11 | C13 | 179.7° | 180.0° |
| N12 | C8 | C7 | H15 | 0.8° | 0.5° |
| C9 | N10 | C11 | H16 | 180.0° | 179.9° |
| C9 | N10 | C11 | N12 | 2.7° | 0.1° |
| C9 | N10 | C11 | C13 | 179.3° | 179.7° |
| N10 | C9 | C6 | H14 | 2.4° | 0.0° |
| N10 | C11 | N12 | C13 | 176.5° | 179.8° |
| N10 | C11 | C13 | C14 | 6.6° | 179.7° |
| N10 | C11 | C13 | C18 | 173.0° | 0.5° |
| N12 | C11 | C13 | C14 | 169.5° | 0.0° |
| N12 | C11 | C13 | C18 | 10.9° | 179.7° |
| N12 | C11 | N10 | H16 | 177.3° | 180.0° |
| C11 | C13 | C14 | C18 | 179.6° | 179.7° |
| C11 | C13 | C14 | C15 | 179.2° | 180.0° |
| C11 | C13 | C18 | C17 | 179.9° | 180.0° |
| C11 | C13 | C18 | H4 | 0.1° | 0.0° |
| C13 | C11 | N10 | H16 | 0.7° | 0.2° |
| C11 | C13 | C14 | H18 | 0.8° | 0.0° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.2° |
| C13 | C14 | C15 | H1 | 179.9° | 179.8° |
| C14 | C13 | C18 | H4 | 179.7° | 179.7° |
| C18 | C13 | C14 | C15 | 1.3° | 0.2° |
| C13 | C18 | C17 | C16 | 1.7° | 0.0° |
| C13 | C18 | C17 | H4 | 180.0° | 180.0° |
| C13 | C18 | C17 | H3 | 178.3° | 179.8° |
| C18 | C13 | C14 | H18 | 178.7° | 179.7° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 2.0° | 0.2° |
| C14 | C15 | C16 | H2 | 178.0° | 179.8° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.8° | 0.2° |
| C15 | C16 | C17 | H3 | 177.2° | 180.0° |
| C16 | C15 | C14 | H18 | 179.9° | 179.9° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C17 | C16 | C15 | H1 | 178.0° | 180.0° |
| C16 | C17 | C18 | H4 | 178.2° | 179.9° |
| C18 | C17 | C16 | H2 | 177.2° | 179.8° |
| C20 | C19 | C21 | C24 | 176.0° | 179.6° |
| C20 | C19 | C21 | N25 | 141.0° | 138.8° |
| C20 | C19 | C21 | O26 | 39.4° | 41.2° |
| C19 | C20 | N22 | C27 | 180.0° | 180.0° |
| C19 | C20 | N22 | N23 | 0.1° | 0.5° |
| C20 | C19 | C24 | N23 | 2.4° | 0.0° |
| C20 | C19 | C24 | H5 | 177.6° | 180.0° |
| C21 | C19 | C20 | N22 | 178.0° | 180.0° |
| C19 | C21 | N25 | O26 | 179.6° | 179.9° |
| C21 | C19 | C24 | N23 | 179.0° | 179.7° |
| C19 | C21 | N25 | C28 | 179.0° | 176.4° |
| C19 | C21 | N25 | C29 | 1.5° | 3.6° |
| C21 | C19 | C24 | H5 | 1.0° | 0.3° |
| C24 | C19 | C20 | N22 | 1.6° | 0.3° |
| C24 | C19 | C21 | N25 | 43.1° | 40.8° |
| C24 | C19 | C21 | O26 | 136.6° | 139.2° |
| C19 | C24 | N23 | N22 | 2.4° | 0.3° |
| C19 | C24 | N23 | H5 | 180.0° | 180.0° |
| C20 | N22 | C27 | N23 | 179.8° | 179.4° |
| C20 | N22 | N23 | C24 | 1.4° | 0.5° |
| C20 | N22 | C27 | H6 | 179.8° | 84.9° |
| C20 | N22 | C27 | H7 | 60.2° | 155.1° |
| C20 | N22 | C27 | H8 | 59.8° | 35.1° |
| C21 | N25 | C28 | C29 | 179.5° | 180.0° |
| C21 | N25 | C28 | H9 | 180.0° | 90.0° |
| C21 | N25 | C28 | H10 | 60.0° | 150.0° |
| C21 | N25 | C28 | H11 | 60.0° | 30.0° |
| C21 | N25 | C29 | H19 | 180.0° | 84.6° |
| C21 | N25 | C29 | H20 | 60.0° | 155.4° |
| C21 | N25 | C29 | H21 | 60.0° | 35.4° |
| O26 | C21 | N25 | C28 | 0.7° | 3.6° |
| O26 | C21 | N25 | C29 | 178.8° | 176.4° |
| C27 | N22 | N23 | C24 | 178.4° | 180.0° |
| N22 | C27 | H6 | H7 | 120.0° | 120.0° |
| N22 | C27 | H6 | H8 | 120.0° | 120.0° |
| N22 | C27 | H7 | H8 | 120.0° | 120.0° |
| N22 | N23 | C24 | H5 | 177.6° | 179.7° |
| N23 | N22 | C27 | H6 | 0.0° | 95.7° |
| N23 | N22 | C27 | H7 | 120.0° | 24.3° |
| N23 | N22 | C27 | H8 | 120.0° | 144.3° |
| N25 | C28 | H9 | H10 | 120.0° | 120.0° |
| N25 | C28 | H9 | H11 | 120.0° | 120.0° |
| N25 | C28 | H10 | H11 | 120.0° | 120.0° |
| C28 | N25 | C29 | H19 | 0.5° | 95.4° |
| C28 | N25 | C29 | H20 | 119.5° | 24.6° |
| C28 | N25 | C29 | H21 | 120.5° | 144.5° |
| C29 | N25 | C28 | H9 | 0.5° | 90.0° |
| C29 | N25 | C28 | H10 | 120.5° | 30.0° |
| C29 | N25 | C28 | H11 | 119.5° | 150.0° |
| N25 | C29 | H19 | H20 | 120.0° | 120.1° |
| N25 | C29 | H19 | H21 | 120.0° | 120.1° |
| N25 | C29 | H20 | H21 | 120.0° | 120.0° |
| H1 | C15 | C16 | H2 | 2.0° | 0.0° |
| H1 | C15 | C14 | H18 | 0.1° | 0.3° |
| H2 | C16 | C17 | H3 | 2.8° | 0.0° |
| H3 | C17 | C18 | H4 | 1.7° | 0.3° |
| H6 | C27 | H7 | H8 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H13 | C5 | C6 | H14 | 0.6° | 0.1° |
| H19 | C29 | H20 | H21 | 120.0° | 119.9° |
