A1BIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C21 | sing | 1.34Å | 1.38Å | |
| N20 | C18 | sing | 1.35Å | 1.38Å | |
| C21 | N23 | sing | 1.34Å | 1.41Å | |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| O19 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | C17 | sing | 1.46Å | 1.44Å | |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| N23 | C24 | sing | 1.46Å | 1.47Å | |
| N23 | C16 | sing | 1.38Å | 1.37Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C30 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | N2 | sing | 1.39Å | 1.40Å | |
| C16 | N15 | sing | 1.35Å | 1.35Å | Aromatic |
| C25 | C5 | sing | 1.51Å | 1.51Å | |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.34Å | 1.37Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| N15 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C14 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | CL12 | sing | 1.74Å | 1.74Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | N20 | 121.6° | 118.7° |
| O22 | C21 | N23 | 121.7° | 118.7° |
| C27 | C28 | C29 | 120.5° | 120.4° |
| C28 | C27 | C26 | 120.3° | 119.9° |
| C27 | C28 | H8 | 119.7° | 119.8° |
| C28 | C27 | H16 | 119.8° | 120.1° |
| C28 | C29 | C30 | 118.6° | 120.1° |
| C29 | C28 | H8 | 119.7° | 119.8° |
| C28 | C29 | H17 | 120.7° | 119.9° |
| C21 | N20 | C18 | 127.4° | 120.8° |
| N20 | C21 | N23 | 116.6° | 122.7° |
| C21 | N20 | H15 | 116.3° | 119.7° |
| N20 | C18 | O19 | 120.4° | 120.8° |
| N20 | C18 | C17 | 113.5° | 118.4° |
| C18 | N20 | H15 | 116.3° | 119.5° |
| C21 | N23 | C24 | 119.5° | 119.6° |
| C21 | N23 | C16 | 118.9° | 120.9° |
| C27 | C26 | C25 | 119.6° | 119.9° |
| C27 | C26 | H7 | 120.2° | 120.1° |
| C26 | C27 | H16 | 119.8° | 120.0° |
| O19 | C18 | C17 | 126.1° | 120.8° |
| C18 | C17 | C16 | 120.2° | 118.8° |
| C18 | C17 | C6 | 133.3° | 134.6° |
| C29 | C30 | C25 | 121.0° | 119.0° |
| C29 | C30 | N2 | 129.5° | 130.8° |
| C30 | C29 | H17 | 120.7° | 120.0° |
| C24 | N23 | C16 | 121.6° | 119.5° |
| N23 | C24 | H4 | 109.5° | 109.5° |
| N23 | C24 | H5 | 109.5° | 109.5° |
| N23 | C24 | H6 | 109.5° | 109.5° |
| N23 | C16 | C17 | 123.3° | 118.6° |
| N23 | C16 | N15 | 127.1° | 133.6° |
| C26 | C25 | C30 | 119.9° | 120.8° |
| C26 | C25 | C5 | 131.2° | 132.8° |
| C25 | C26 | H7 | 120.2° | 120.1° |
| C16 | C17 | C6 | 106.5° | 106.6° |
| C17 | C16 | N15 | 109.5° | 107.9° |
| C17 | C6 | C5 | 130.5° | 126.8° |
| C17 | C6 | C7 | 106.9° | 106.4° |
| C25 | C30 | N2 | 109.5° | 110.2° |
| C30 | C25 | C5 | 108.8° | 106.3° |
| C30 | N2 | C1 | 124.9° | 123.9° |
| C30 | N2 | C3 | 111.4° | 112.3° |
| C16 | N15 | C7 | 108.5° | 110.1° |
| C16 | N15 | H14 | 125.7° | 125.0° |
| C25 | C5 | C6 | 118.0° | 110.6° |
| C25 | C5 | C3 | 102.2° | 104.0° |
| C25 | C5 | H1 | 108.2° | 110.5° |
| C1 | N2 | C3 | 123.6° | 123.9° |
| N2 | C1 | H9 | 109.5° | 109.5° |
| N2 | C1 | H10 | 109.5° | 109.4° |
| N2 | C1 | H11 | 109.5° | 109.5° |
| N2 | C3 | C5 | 108.1° | 107.1° |
| N2 | C3 | O4 | 125.2° | 126.5° |
| C5 | C6 | C7 | 122.4° | 126.8° |
| C6 | C5 | C3 | 111.9° | 110.5° |
| C6 | C5 | H1 | 108.1° | 110.5° |
| C6 | C7 | N15 | 108.5° | 109.0° |
| C6 | C7 | C8 | 131.7° | 125.5° |
| N15 | C7 | C8 | 119.7° | 125.5° |
| C7 | N15 | H14 | 125.8° | 124.9° |
| C5 | C3 | O4 | 126.6° | 126.4° |
| C3 | C5 | H1 | 108.0° | 110.5° |
| C7 | C8 | C14 | 120.9° | 120.2° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C14 | C13 | 120.7° | 119.9° |
| C14 | C8 | C9 | 118.8° | 119.7° |
| C8 | C14 | H13 | 119.6° | 120.1° |
| C14 | C13 | C11 | 119.1° | 120.1° |
| C14 | C13 | H3 | 120.4° | 119.9° |
| C13 | C14 | H13 | 119.6° | 120.1° |
| C8 | C9 | C10 | 120.8° | 119.9° |
| C8 | C9 | H12 | 119.6° | 120.1° |
| C13 | C11 | C10 | 121.4° | 120.2° |
| C13 | C11 | CL12 | 119.4° | 119.9° |
| C11 | C13 | H3 | 120.5° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C9 | C10 | H2 | 120.3° | 120.0° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| C10 | C11 | CL12 | 119.2° | 119.9° |
| C11 | C10 | H2 | 120.4° | 119.9° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H4 | C24 | H6 | 109.4° | 109.4° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | N20 | N23 | 178.1° | 180.0° |
| O22 | C21 | N20 | C18 | 176.7° | 179.9° |
| O22 | C21 | N23 | C24 | 6.0° | 0.0° |
| O22 | C21 | N23 | C16 | 176.3° | 179.7° |
| O22 | C21 | N20 | H15 | 3.3° | 0.0° |
| C27 | C28 | C29 | H8 | 180.0° | 180.0° |
| C28 | C27 | C26 | H16 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H7 | 179.9° | 180.0° |
| C27 | C28 | C29 | H17 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.0° | 0.1° |
| C28 | C29 | C30 | H17 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.4° | 0.0° |
| C28 | C29 | C30 | N2 | 175.5° | 179.9° |
| C29 | C28 | C27 | H16 | 180.0° | 180.0° |
| C21 | N20 | C18 | H15 | 180.0° | 179.9° |
| C21 | N20 | C18 | O19 | 178.7° | 180.0° |
| C21 | N20 | C18 | C17 | 1.1° | 0.0° |
| N20 | C21 | N23 | C24 | 175.9° | 180.0° |
| N20 | C21 | N23 | C16 | 1.8° | 0.2° |
| C18 | N20 | C21 | N23 | 1.4° | 0.1° |
| N20 | C18 | O19 | C17 | 179.7° | 179.9° |
| N20 | C18 | C17 | C16 | 1.2° | 0.0° |
| N20 | C18 | C17 | C6 | 178.6° | 179.8° |
| C21 | N23 | C24 | C16 | 177.7° | 179.8° |
| C21 | N23 | C16 | C17 | 2.2° | 0.3° |
| C21 | N23 | C16 | N15 | 177.3° | 180.0° |
| C21 | N23 | C24 | H4 | 180.0° | 0.0° |
| C21 | N23 | C24 | H5 | 60.0° | 120.0° |
| C21 | N23 | C24 | H6 | 60.0° | 119.9° |
| N23 | C21 | N20 | H15 | 178.6° | 180.0° |
| C27 | C26 | C25 | H7 | 180.0° | 180.0° |
| C27 | C26 | C25 | C30 | 0.2° | 0.0° |
| C27 | C26 | C25 | C5 | 178.2° | 180.0° |
| C26 | C27 | C28 | H8 | 179.9° | 180.0° |
| O19 | C18 | C17 | C16 | 178.5° | 179.9° |
| O19 | C18 | C17 | C6 | 1.1° | 0.2° |
| O19 | C18 | N20 | H15 | 1.4° | 0.1° |
| C18 | C17 | C16 | N23 | 1.9° | 0.1° |
| C18 | C17 | C16 | C6 | 178.0° | 179.8° |
| C18 | C17 | C16 | N15 | 177.7° | 180.0° |
| C18 | C17 | C6 | C5 | 7.8° | 0.2° |
| C18 | C17 | C6 | C7 | 177.3° | 179.9° |
| C17 | C18 | N20 | H15 | 178.9° | 179.9° |
| C29 | C30 | C25 | C26 | 0.4° | 0.0° |
| C29 | C30 | C25 | N2 | 176.7° | 179.9° |
| C29 | C30 | C25 | C5 | 178.8° | 180.0° |
| C29 | C30 | N2 | C1 | 0.6° | 0.1° |
| C29 | C30 | N2 | C3 | 177.5° | 180.0° |
| C30 | C29 | C28 | H8 | 179.8° | 180.0° |
| C24 | N23 | C16 | C17 | 175.5° | 180.0° |
| C24 | N23 | C16 | N15 | 5.0° | 0.2° |
| N23 | C24 | H4 | H5 | 120.0° | 120.0° |
| N23 | C24 | H4 | H6 | 120.0° | 120.0° |
| N23 | C24 | H5 | H6 | 120.0° | 120.1° |
| N23 | C16 | C17 | N15 | 179.6° | 179.8° |
| N23 | C16 | C17 | C6 | 179.9° | 180.0° |
| N23 | C16 | N15 | C7 | 179.8° | 179.8° |
| C16 | N23 | C24 | H4 | 2.3° | 179.7° |
| C16 | N23 | C24 | H5 | 122.3° | 59.7° |
| C16 | N23 | C24 | H6 | 117.7° | 60.3° |
| N23 | C16 | N15 | H14 | 0.2° | 0.0° |
| C26 | C25 | C30 | C5 | 178.4° | 180.0° |
| C26 | C25 | C30 | N2 | 176.2° | 179.9° |
| C26 | C25 | C5 | C6 | 52.8° | 61.3° |
| C26 | C25 | C5 | C3 | 176.0° | 180.0° |
| C26 | C25 | C5 | H1 | 70.3° | 61.4° |
| C25 | C26 | C27 | H16 | 179.9° | 180.0° |
| C16 | C17 | C6 | C5 | 174.6° | 180.0° |
| C16 | C17 | C6 | C7 | 0.3° | 0.3° |
| C17 | C16 | N15 | C7 | 0.2° | 0.0° |
| C17 | C16 | N15 | H14 | 179.8° | 179.8° |
| C6 | C17 | C16 | N15 | 0.3° | 0.2° |
| C17 | C6 | C5 | C25 | 72.8° | 55.8° |
| C17 | C6 | C5 | C7 | 174.2° | 179.6° |
| C17 | C6 | C7 | N15 | 0.2° | 0.3° |
| C17 | C6 | C5 | C3 | 45.3° | 58.9° |
| C17 | C6 | C7 | C8 | 177.0° | 179.7° |
| C17 | C6 | C5 | H1 | 164.1° | 178.5° |
| C25 | C30 | N2 | C1 | 175.7° | 179.9° |
| C25 | C30 | N2 | C3 | 1.2° | 0.1° |
| C30 | C25 | C5 | C6 | 125.4° | 118.7° |
| C30 | C25 | C5 | C3 | 2.1° | 0.0° |
| C30 | C25 | C5 | H1 | 111.6° | 118.6° |
| C30 | C25 | C26 | H7 | 179.8° | 180.0° |
| C25 | C30 | C29 | H17 | 179.6° | 180.0° |
| N2 | C30 | C25 | C5 | 2.1° | 0.0° |
| C30 | N2 | C1 | C3 | 176.5° | 179.9° |
| C30 | N2 | C3 | C5 | 0.3° | 0.0° |
| C30 | N2 | C3 | O4 | 176.3° | 180.0° |
| C30 | N2 | C1 | H9 | 180.0° | 179.9° |
| C30 | N2 | C1 | H10 | 60.0° | 60.1° |
| C30 | N2 | C1 | H11 | 60.0° | 59.9° |
| N2 | C30 | C29 | H17 | 4.5° | 0.1° |
| C16 | N15 | C7 | C6 | 0.0° | 0.2° |
| C16 | N15 | C7 | H14 | 180.0° | 179.9° |
| C16 | N15 | C7 | C8 | 177.3° | 179.8° |
| C25 | C5 | C3 | N2 | 1.4° | 0.0° |
| C25 | C5 | C6 | C3 | 118.2° | 114.7° |
| C25 | C5 | C6 | H1 | 123.0° | 122.7° |
| C25 | C5 | C6 | C7 | 112.9° | 123.8° |
| C25 | C5 | C3 | H1 | 113.9° | 118.6° |
| C25 | C5 | C3 | O4 | 175.1° | 180.0° |
| C5 | C25 | C26 | H7 | 1.8° | 0.0° |
| C1 | N2 | C3 | C5 | 177.1° | 179.9° |
| C1 | N2 | C3 | O4 | 0.6° | 0.1° |
| N2 | C1 | H9 | H10 | 120.0° | 120.0° |
| N2 | C1 | H9 | H11 | 120.0° | 120.1° |
| N2 | C1 | H10 | H11 | 120.0° | 120.0° |
| N2 | C3 | C5 | C6 | 128.7° | 118.7° |
| N2 | C3 | C5 | O4 | 176.5° | 180.0° |
| N2 | C3 | C5 | H1 | 112.5° | 118.7° |
| C3 | N2 | C1 | H9 | 3.5° | 0.1° |
| C3 | N2 | C1 | H10 | 116.5° | 120.1° |
| C3 | N2 | C1 | H11 | 123.6° | 120.0° |
| C5 | C6 | C7 | N15 | 175.2° | 180.0° |
| C6 | C5 | C3 | H1 | 118.9° | 122.6° |
| C5 | C6 | C7 | C8 | 1.6° | 0.1° |
| C6 | C5 | C3 | O4 | 47.8° | 61.2° |
| C6 | C7 | N15 | C8 | 177.3° | 180.0° |
| C7 | C6 | C5 | C3 | 128.9° | 121.5° |
| C6 | C7 | C8 | C14 | 48.1° | 45.2° |
| C6 | C7 | C8 | C9 | 134.0° | 135.0° |
| C7 | C6 | C5 | H1 | 10.1° | 1.1° |
| C6 | C7 | N15 | H14 | 180.0° | 180.0° |
| N15 | C7 | C8 | C14 | 135.3° | 134.7° |
| N15 | C7 | C8 | C9 | 42.5° | 45.0° |
| C7 | C8 | C14 | C9 | 177.9° | 179.7° |
| C7 | C8 | C14 | C13 | 177.5° | 180.0° |
| C7 | C8 | C9 | C10 | 177.7° | 180.0° |
| C7 | C8 | C9 | H12 | 2.3° | 0.0° |
| C7 | C8 | C14 | H13 | 2.5° | 0.0° |
| C8 | C7 | N15 | H14 | 2.7° | 0.0° |
| O4 | C3 | C5 | H1 | 71.0° | 61.4° |
| C8 | C14 | C13 | H13 | 180.0° | 180.0° |
| C8 | C14 | C13 | C11 | 0.4° | 0.0° |
| C14 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C14 | C13 | H3 | 179.6° | 179.7° |
| C14 | C8 | C9 | H12 | 179.8° | 179.7° |
| C13 | C14 | C8 | C9 | 0.4° | 0.2° |
| C14 | C13 | C11 | H3 | 180.0° | 179.7° |
| C14 | C13 | C11 | C10 | 0.2° | 0.3° |
| C14 | C13 | C11 | CL12 | 178.3° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C9 | C8 | C14 | H13 | 179.6° | 179.7° |
| C13 | C11 | C10 | C9 | 0.0° | 0.3° |
| C13 | C11 | C10 | CL12 | 178.1° | 180.0° |
| C13 | C11 | C10 | H2 | 180.0° | 179.7° |
| C11 | C13 | C14 | H13 | 179.6° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL12 | 178.2° | 179.7° |
| C10 | C11 | C13 | H3 | 179.8° | 180.0° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| CL12 | C11 | C10 | H2 | 1.8° | 0.3° |
| CL12 | C11 | C13 | H3 | 1.7° | 0.0° |
| H2 | C10 | C9 | H12 | 0.1° | 0.0° |
| H3 | C13 | C14 | H13 | 0.4° | 0.3° |
| H4 | C24 | H5 | H6 | 120.0° | 119.9° |
| H7 | C26 | C27 | H16 | 0.1° | 0.0° |
| H8 | C28 | C27 | H16 | 0.1° | 0.0° |
| H8 | C28 | C29 | H17 | 0.2° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
