A1AAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C9 | doub | 1.21Å | 1.22Å | |
| C21 | N20 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.49Å | 1.49Å | |
| C9 | N10 | sing | 1.35Å | 1.36Å | |
| N20 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.36Å | |
| N7 | C5 | sing | 1.40Å | 1.41Å | |
| C8 | O22 | doub | 1.21Å | 1.21Å | |
| C19 | C18 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C16 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| N10 | C15 | sing | 1.47Å | 1.48Å | |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C9 | C8 | 117.5° | 120.0° |
| O23 | C9 | N10 | 121.5° | 120.0° |
| C21 | N20 | C19 | 121.7° | 125.6° |
| C21 | N20 | C16 | 129.2° | 125.7° |
| N20 | C21 | H8 | 109.5° | 109.5° |
| N20 | C21 | H9 | 109.4° | 109.5° |
| N20 | C21 | H10 | 109.5° | 109.5° |
| C8 | C9 | N10 | 121.0° | 120.0° |
| C9 | C8 | N7 | 121.3° | 120.0° |
| C9 | C8 | O22 | 115.8° | 120.0° |
| C9 | N10 | C11 | 120.6° | 120.6° |
| C9 | N10 | C15 | 121.1° | 120.6° |
| C19 | N20 | C16 | 109.1° | 108.8° |
| N20 | C19 | C18 | 109.2° | 108.2° |
| N20 | C19 | H22 | 125.4° | 126.0° |
| N20 | C16 | C11 | 125.8° | 125.9° |
| N20 | C16 | C17 | 106.9° | 108.2° |
| C8 | N7 | C5 | 123.3° | 120.0° |
| N7 | C8 | O22 | 123.0° | 120.0° |
| C8 | N7 | H15 | 118.3° | 120.0° |
| N7 | C5 | C6 | 119.8° | 120.5° |
| N7 | C5 | C4 | 122.8° | 120.5° |
| C5 | N7 | H15 | 118.4° | 120.0° |
| C19 | C18 | C17 | 106.6° | 107.4° |
| C19 | C18 | H21 | 126.7° | 126.3° |
| C18 | C19 | H22 | 125.4° | 125.9° |
| C5 | C6 | C1 | 118.8° | 118.4° |
| C6 | C5 | C4 | 117.4° | 119.0° |
| C5 | C6 | H2 | 120.6° | 120.8° |
| C6 | C1 | C24 | 120.9° | 120.4° |
| C6 | C1 | C2 | 119.7° | 119.2° |
| C1 | C6 | H2 | 120.6° | 120.8° |
| C5 | C4 | N3 | 121.5° | 120.6° |
| C5 | C4 | H1 | 119.3° | 119.7° |
| C24 | C1 | C2 | 119.4° | 120.3° |
| C1 | C24 | H11 | 109.5° | 109.5° |
| C1 | C24 | H12 | 109.5° | 109.6° |
| C1 | C24 | H13 | 109.5° | 109.5° |
| C1 | C2 | N3 | 120.4° | 120.9° |
| C1 | C2 | H14 | 119.8° | 119.6° |
| C4 | N3 | C2 | 122.3° | 121.8° |
| N3 | C4 | H1 | 119.2° | 119.7° |
| C16 | C11 | N10 | 112.5° | 109.6° |
| C16 | C11 | C12 | 111.0° | 109.6° |
| C11 | C16 | C17 | 127.2° | 125.9° |
| C16 | C11 | H16 | 108.2° | 109.5° |
| N10 | C11 | C12 | 108.5° | 108.8° |
| C11 | N10 | C15 | 118.3° | 118.7° |
| N10 | C11 | H16 | 108.6° | 109.6° |
| C11 | C12 | C13 | 112.0° | 109.3° |
| C12 | C11 | H16 | 107.9° | 109.7° |
| C11 | C12 | H17 | 108.9° | 109.5° |
| C11 | C12 | H18 | 108.8° | 109.5° |
| C16 | C17 | C18 | 108.1° | 107.4° |
| C16 | C17 | H7 | 125.9° | 126.3° |
| N3 | C2 | H14 | 119.8° | 119.5° |
| N10 | C15 | C14 | 108.5° | 108.8° |
| N10 | C15 | H5 | 109.7° | 109.6° |
| N10 | C15 | H6 | 109.7° | 109.7° |
| C18 | C17 | H7 | 125.9° | 126.3° |
| C17 | C18 | H21 | 126.7° | 126.3° |
| C12 | C13 | C14 | 107.9° | 109.6° |
| C12 | C13 | H3 | 109.9° | 109.5° |
| C12 | C13 | H4 | 109.9° | 109.4° |
| C13 | C12 | H17 | 108.8° | 109.5° |
| C13 | C12 | H18 | 108.8° | 109.5° |
| C15 | C14 | C13 | 107.5° | 109.3° |
| C14 | C15 | H5 | 109.7° | 109.6° |
| C14 | C15 | H6 | 109.7° | 109.6° |
| C15 | C14 | H19 | 110.0° | 109.5° |
| C15 | C14 | H20 | 110.0° | 109.4° |
| C14 | C13 | H3 | 109.8° | 109.5° |
| C14 | C13 | H4 | 109.9° | 109.4° |
| C13 | C14 | H19 | 109.9° | 109.5° |
| C13 | C14 | H20 | 109.9° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H8 | C21 | H10 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.4° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.6° |
| H19 | C14 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C9 | C8 | N10 | 179.2° | 180.0° |
| O23 | C9 | C8 | N7 | 91.2° | 6.8° |
| O23 | C9 | C8 | O22 | 89.0° | 173.2° |
| O23 | C9 | N10 | C11 | 0.0° | 7.8° |
| O23 | C9 | N10 | C15 | 179.1° | 172.3° |
| C21 | N20 | C19 | C16 | 179.4° | 180.0° |
| C21 | N20 | C19 | C18 | 179.9° | 180.0° |
| C21 | N20 | C16 | C11 | 1.3° | 0.2° |
| C21 | N20 | C16 | C17 | 179.8° | 179.9° |
| N20 | C21 | H8 | H9 | 120.0° | 120.0° |
| N20 | C21 | H8 | H10 | 120.0° | 120.1° |
| N20 | C21 | H9 | H10 | 120.0° | 120.0° |
| C21 | N20 | C19 | H22 | 0.1° | 0.2° |
| C9 | C8 | N7 | O22 | 179.8° | 180.0° |
| C9 | C8 | N7 | C5 | 179.8° | 175.3° |
| C8 | C9 | N10 | C11 | 179.2° | 172.3° |
| C8 | C9 | N10 | C15 | 0.1° | 7.7° |
| C9 | C8 | N7 | H15 | 0.2° | 4.7° |
| N10 | C9 | C8 | N7 | 89.5° | 173.2° |
| N10 | C9 | C8 | O22 | 90.2° | 6.8° |
| C9 | N10 | C11 | C16 | 107.0° | 6.5° |
| C9 | N10 | C11 | C15 | 179.2° | 179.9° |
| C9 | N10 | C11 | C12 | 129.8° | 126.3° |
| C9 | N10 | C15 | C14 | 124.0° | 126.3° |
| C9 | N10 | C15 | H5 | 116.2° | 6.5° |
| C9 | N10 | C15 | H6 | 4.2° | 113.8° |
| C9 | N10 | C11 | H16 | 12.8° | 113.7° |
| N20 | C19 | C18 | H22 | 180.0° | 179.8° |
| C19 | N20 | C16 | C11 | 179.5° | 179.8° |
| C19 | N20 | C16 | C17 | 0.9° | 0.1° |
| N20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | N20 | C21 | H8 | 180.0° | 84.2° |
| C19 | N20 | C21 | H9 | 60.0° | 155.8° |
| C19 | N20 | C21 | H10 | 60.0° | 35.8° |
| N20 | C19 | C18 | H21 | 180.0° | 179.9° |
| C16 | N20 | C19 | C18 | 0.6° | 0.0° |
| N20 | C16 | C11 | C17 | 178.3° | 179.9° |
| N20 | C16 | C11 | N10 | 53.4° | 59.1° |
| N20 | C16 | C11 | C12 | 175.2° | 60.2° |
| N20 | C16 | C17 | C18 | 0.9° | 0.2° |
| N20 | C16 | C17 | H7 | 179.1° | 180.0° |
| C16 | N20 | C21 | H8 | 0.8° | 95.8° |
| C16 | N20 | C21 | H9 | 119.2° | 24.2° |
| C16 | N20 | C21 | H10 | 120.8° | 144.2° |
| N20 | C16 | C11 | H16 | 66.6° | 179.4° |
| C16 | N20 | C19 | H22 | 179.5° | 179.8° |
| C8 | N7 | C5 | H15 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 176.8° | 35.0° |
| C8 | N7 | C5 | C4 | 3.6° | 145.0° |
| C5 | N7 | C8 | O22 | 0.4° | 4.7° |
| N7 | C5 | C6 | C4 | 179.6° | 180.0° |
| N7 | C5 | C6 | C1 | 179.9° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| N7 | C5 | C4 | H1 | 0.1° | 0.1° |
| N7 | C5 | C6 | H2 | 0.1° | 0.1° |
| O22 | C8 | N7 | H15 | 179.6° | 175.3° |
| C19 | C18 | C17 | C16 | 0.5° | 0.3° |
| C19 | C18 | C17 | H21 | 180.0° | 179.9° |
| C19 | C18 | C17 | H7 | 179.5° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C24 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C6 | C5 | C4 | N3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C6 | C5 | N7 | H15 | 3.2° | 145.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C24 | C2 | 179.9° | 179.9° |
| C6 | C1 | C2 | N3 | 0.3° | 0.0° |
| C6 | C1 | C24 | H11 | 89.9° | 90.0° |
| C6 | C1 | C24 | H12 | 150.1° | 149.9° |
| C6 | C1 | C24 | H13 | 30.0° | 29.9° |
| C6 | C1 | C2 | H14 | 179.7° | 179.9° |
| C5 | C4 | N3 | H1 | 180.0° | 179.9° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C4 | C5 | N7 | H15 | 176.3° | 35.0° |
| C24 | C1 | C2 | N3 | 179.8° | 179.9° |
| C24 | C1 | C6 | H2 | 0.2° | 0.1° |
| C1 | C24 | H11 | H12 | 120.0° | 120.1° |
| C1 | C24 | H11 | H13 | 120.0° | 120.0° |
| C1 | C24 | H12 | H13 | 120.0° | 120.0° |
| C24 | C1 | C2 | H14 | 0.2° | 0.0° |
| C1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C1 | C2 | N3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.6° | 180.0° |
| C2 | C1 | C24 | H11 | 90.0° | 90.1° |
| C2 | C1 | C24 | H12 | 30.1° | 30.0° |
| C2 | C1 | C24 | H13 | 150.1° | 150.0° |
| C4 | N3 | C2 | H14 | 179.7° | 180.0° |
| C16 | C11 | N10 | C12 | 123.2° | 119.8° |
| C16 | C11 | N10 | H16 | 119.8° | 120.2° |
| C16 | C11 | C12 | H16 | 118.4° | 120.3° |
| C16 | C11 | N10 | C15 | 73.8° | 173.4° |
| C11 | C16 | C17 | C18 | 179.4° | 179.7° |
| C16 | C11 | C12 | C13 | 73.3° | 174.4° |
| C11 | C16 | C17 | H7 | 0.6° | 0.0° |
| C16 | C11 | C12 | H17 | 166.3° | 54.5° |
| C16 | C11 | C12 | H18 | 47.0° | 65.6° |
| N10 | C11 | C12 | H16 | 117.5° | 119.9° |
| N10 | C11 | C16 | C17 | 128.3° | 121.0° |
| N10 | C11 | C12 | C13 | 50.8° | 54.6° |
| C11 | N10 | C15 | C14 | 55.2° | 53.6° |
| C11 | N10 | C15 | H5 | 64.6° | 173.4° |
| C11 | N10 | C15 | H6 | 175.0° | 66.3° |
| N10 | C11 | C12 | H17 | 69.6° | 65.3° |
| N10 | C11 | C12 | H18 | 171.2° | 174.6° |
| C12 | C11 | C16 | C17 | 6.5° | 119.7° |
| C12 | C11 | N10 | C15 | 49.4° | 53.6° |
| C11 | C12 | C13 | H17 | 120.4° | 119.9° |
| C11 | C12 | C13 | H18 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 61.2° | 61.4° |
| C11 | C12 | C13 | H3 | 179.0° | 58.7° |
| C11 | C12 | C13 | H4 | 58.5° | 178.6° |
| C11 | C12 | H17 | H18 | 118.8° | 120.1° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C17 | C16 | C11 | H16 | 111.7° | 0.7° |
| C16 | C17 | C18 | H21 | 179.5° | 179.8° |
| C2 | N3 | C4 | H1 | 179.7° | 180.0° |
| N10 | C15 | C14 | H5 | 119.8° | 119.8° |
| N10 | C15 | C14 | H6 | 119.8° | 120.0° |
| N10 | C15 | C14 | C13 | 60.3° | 54.6° |
| N10 | C15 | H5 | H6 | 120.5° | 120.4° |
| C15 | N10 | C11 | H16 | 166.4° | 66.4° |
| N10 | C15 | C14 | H19 | 180.0° | 174.6° |
| N10 | C15 | C14 | H20 | 59.4° | 65.3° |
| C17 | C18 | C19 | H22 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 64.8° | 61.4° |
| C12 | C13 | C14 | H3 | 119.8° | 120.1° |
| C12 | C13 | C14 | H4 | 119.8° | 120.0° |
| C12 | C13 | H3 | H4 | 120.8° | 119.9° |
| C13 | C12 | C11 | H16 | 168.3° | 65.3° |
| C13 | C12 | H17 | H18 | 118.8° | 120.1° |
| C12 | C13 | C14 | H19 | 175.5° | 178.7° |
| C12 | C13 | C14 | H20 | 54.9° | 58.5° |
| C15 | C14 | C13 | H19 | 119.7° | 119.9° |
| C15 | C14 | C13 | H20 | 119.7° | 119.9° |
| C15 | C14 | C13 | H3 | 175.4° | 58.7° |
| C15 | C14 | C13 | H4 | 55.0° | 178.6° |
| C14 | C15 | H5 | H6 | 120.5° | 120.3° |
| C15 | C14 | H19 | H20 | 120.9° | 120.0° |
| C14 | C13 | H3 | H4 | 120.7° | 119.9° |
| C13 | C14 | C15 | H5 | 59.5° | 174.4° |
| C13 | C14 | C15 | H6 | 179.8° | 65.3° |
| C14 | C13 | C12 | H17 | 59.2° | 58.5° |
| C14 | C13 | C12 | H18 | 178.4° | 178.7° |
| C13 | C14 | H19 | H20 | 120.9° | 120.2° |
| H3 | C13 | C12 | H17 | 60.6° | 178.6° |
| H3 | C13 | C12 | H18 | 58.7° | 61.3° |
| H3 | C13 | C14 | H19 | 55.8° | 61.2° |
| H3 | C13 | C14 | H20 | 64.8° | 178.6° |
| H4 | C13 | C12 | H17 | 178.9° | 61.5° |
| H4 | C13 | C12 | H18 | 61.9° | 58.6° |
| H4 | C13 | C14 | H19 | 64.7° | 58.7° |
| H4 | C13 | C14 | H20 | 174.7° | 61.5° |
| H5 | C15 | C14 | H19 | 60.2° | 65.6° |
| H5 | C15 | C14 | H20 | 179.2° | 54.5° |
| H6 | C15 | C14 | H19 | 60.2° | 54.6° |
| H6 | C15 | C14 | H20 | 60.5° | 174.8° |
| H7 | C17 | C18 | H21 | 0.5° | 0.1° |
| H8 | C21 | H9 | H10 | 120.0° | 119.9° |
| H11 | C24 | H12 | H13 | 120.0° | 119.9° |
| H16 | C11 | C12 | H17 | 47.9° | 174.8° |
| H16 | C11 | C12 | H18 | 71.3° | 54.7° |
| H21 | C18 | C19 | H22 | 0.0° | 0.1° |
