A1BTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | N09 | doub | 1.29Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| N09 | N08 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| N08 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.40Å | 1.34Å | |
| C16 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C07 | doub | 1.36Å | 1.40Å | |
| C05 | N04 | sing | 1.37Å | 1.35Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C17 | sing | 1.42Å | 1.39Å | |
| C03 | N04 | sing | 1.46Å | 1.47Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N04 | C30 | sing | 1.35Å | 1.35Å | |
| C27 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C17 | N19 | sing | 1.35Å | 1.33Å | |
| C30 | N19 | sing | 1.35Å | 1.33Å | |
| C30 | O31 | doub | 1.22Å | 1.18Å | |
| N19 | C20 | sing | 1.40Å | 1.34Å | |
| C26 | C25 | doub | 1.36Å | 1.40Å | Aromatic |
| C02 | C01 | doub | 1.31Å | 1.32Å | |
| C29 | C20 | doub | 1.41Å | 1.43Å | Aromatic |
| C29 | C24 | sing | 1.42Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | N22 | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | N10 | C11 | 108.3° | 110.4° |
| N10 | N09 | N08 | 107.4° | 109.5° |
| N10 | C11 | C12 | 131.7° | 133.1° |
| N10 | C11 | C16 | 108.1° | 107.6° |
| N09 | N08 | C16 | 108.6° | 106.4° |
| N09 | N08 | C07 | 125.4° | 126.8° |
| C06 | C05 | C07 | 120.8° | 120.2° |
| C06 | C05 | N04 | 120.0° | 120.2° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.5° |
| C05 | C06 | H13 | 109.5° | 109.5° |
| C12 | C11 | C16 | 120.2° | 119.3° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H14 | 120.1° | 120.1° |
| C11 | C16 | N08 | 107.5° | 106.1° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.8° |
| C12 | C13 | H1 | 119.9° | 119.7° |
| C13 | C12 | H14 | 120.0° | 120.0° |
| C16 | N08 | C07 | 125.9° | 126.8° |
| N08 | C16 | C15 | 132.8° | 134.0° |
| N08 | C07 | C05 | 125.7° | 120.5° |
| N08 | C07 | C17 | 116.9° | 120.5° |
| C16 | C15 | C14 | 120.2° | 119.7° |
| C16 | C15 | H2 | 119.9° | 120.2° |
| C07 | C05 | N04 | 119.2° | 119.6° |
| C05 | C07 | C17 | 117.4° | 119.0° |
| C05 | N04 | C03 | 120.8° | 119.7° |
| C05 | N04 | C30 | 121.3° | 120.7° |
| C13 | C14 | C15 | 119.8° | 120.4° |
| C14 | C13 | H1 | 119.9° | 119.6° |
| C13 | C14 | H15 | 120.1° | 119.8° |
| C07 | C17 | O18 | 119.0° | 120.3° |
| C07 | C17 | N19 | 120.8° | 119.4° |
| N04 | C03 | C02 | 112.2° | 109.5° |
| C03 | N04 | C30 | 117.8° | 119.6° |
| N04 | C03 | H9 | 108.8° | 109.4° |
| N04 | C03 | H10 | 108.8° | 109.5° |
| C03 | C02 | C01 | 120.0° | 119.9° |
| C03 | C02 | H8 | 120.0° | 120.0° |
| C02 | C03 | H9 | 108.8° | 109.4° |
| C02 | C03 | H10 | 108.8° | 109.5° |
| N04 | C30 | N19 | 120.0° | 121.0° |
| N04 | C30 | O31 | 120.8° | 119.5° |
| C28 | C27 | C26 | 119.8° | 121.0° |
| C27 | C28 | C29 | 119.8° | 119.5° |
| C27 | C28 | H5 | 120.1° | 120.2° |
| C28 | C27 | H18 | 120.1° | 119.5° |
| C27 | C26 | C25 | 120.3° | 121.1° |
| C27 | C26 | H4 | 119.8° | 119.4° |
| C26 | C27 | H18 | 120.1° | 119.5° |
| C14 | C15 | H2 | 119.9° | 120.1° |
| C15 | C14 | H15 | 120.1° | 119.8° |
| C28 | C29 | C20 | 121.3° | 122.2° |
| C28 | C29 | C24 | 120.3° | 119.6° |
| C29 | C28 | H5 | 120.1° | 120.3° |
| O18 | C17 | N19 | 120.2° | 120.3° |
| C17 | N19 | C30 | 121.3° | 120.4° |
| C17 | N19 | C20 | 120.9° | 119.8° |
| N19 | C30 | O31 | 119.1° | 119.5° |
| C30 | N19 | C20 | 117.8° | 119.8° |
| N19 | C20 | C29 | 121.1° | 120.8° |
| N19 | C20 | C21 | 119.4° | 120.8° |
| C26 | C25 | C24 | 120.0° | 119.5° |
| C25 | C26 | H4 | 119.9° | 119.5° |
| C26 | C25 | H17 | 120.0° | 120.2° |
| C02 | C01 | H6 | 120.0° | 119.9° |
| C02 | C01 | H7 | 120.0° | 120.0° |
| C01 | C02 | H8 | 120.0° | 120.0° |
| C20 | C29 | C24 | 118.3° | 118.2° |
| C29 | C20 | C21 | 119.5° | 118.4° |
| C29 | C24 | C25 | 119.8° | 119.3° |
| C29 | C24 | C23 | 119.1° | 118.7° |
| C20 | C21 | N22 | 120.5° | 121.6° |
| C20 | C21 | H3 | 119.8° | 119.2° |
| C25 | C24 | C23 | 121.1° | 122.0° |
| C24 | C25 | H17 | 120.0° | 120.3° |
| C24 | C23 | N22 | 120.8° | 120.2° |
| C24 | C23 | H16 | 119.6° | 119.9° |
| C21 | N22 | C23 | 121.8° | 122.9° |
| N22 | C21 | H3 | 119.7° | 119.2° |
| N22 | C23 | H16 | 119.6° | 119.9° |
| H6 | C01 | H7 | 120.0° | 120.0° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H11 | C06 | H13 | 109.4° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | N10 | C11 | C12 | 179.6° | 179.8° |
| N09 | N10 | C11 | C16 | 0.1° | 0.6° |
| N10 | N09 | N08 | C16 | 1.5° | 0.4° |
| N10 | N09 | N08 | C07 | 178.1° | 179.7° |
| C11 | N10 | N09 | N08 | 0.9° | 0.6° |
| N10 | C11 | C12 | C16 | 179.6° | 179.6° |
| N10 | C11 | C12 | C13 | 179.9° | 180.0° |
| N10 | C11 | C16 | N08 | 0.8° | 0.3° |
| N10 | C11 | C16 | C15 | 179.9° | 179.6° |
| N10 | C11 | C12 | H14 | 0.2° | 0.1° |
| N09 | N08 | C16 | C11 | 1.4° | 0.0° |
| N09 | N08 | C16 | C07 | 176.6° | 179.9° |
| N09 | N08 | C16 | C15 | 179.6° | 179.1° |
| N09 | N08 | C07 | C05 | 95.3° | 61.7° |
| N09 | N08 | C07 | C17 | 85.1° | 118.3° |
| C06 | C05 | C07 | N08 | 0.4° | 0.0° |
| C06 | C05 | C07 | N04 | 179.2° | 180.0° |
| C06 | C05 | C07 | C17 | 180.0° | 180.0° |
| C06 | C05 | N04 | C03 | 2.2° | 0.0° |
| C06 | C05 | N04 | C30 | 179.6° | 179.7° |
| C05 | C06 | H11 | H12 | 120.0° | 120.0° |
| C05 | C06 | H11 | H13 | 120.0° | 120.0° |
| C05 | C06 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C16 | N08 | 179.5° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H1 | 179.8° | 179.8° |
| C16 | C11 | C12 | C13 | 0.5° | 0.4° |
| C11 | C16 | N08 | C15 | 179.0° | 179.1° |
| C11 | C16 | N08 | C07 | 178.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H2 | 179.9° | 179.5° |
| C16 | C11 | C12 | H14 | 179.4° | 179.4° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H15 | 179.7° | 179.7° |
| C16 | N08 | C07 | C05 | 88.7° | 118.2° |
| C16 | N08 | C07 | C17 | 90.9° | 61.8° |
| N08 | C16 | C15 | C14 | 178.7° | 179.5° |
| N08 | C16 | C15 | H2 | 1.3° | 0.5° |
| C07 | N08 | C16 | C15 | 3.1° | 0.9° |
| N08 | C07 | C05 | C17 | 179.6° | 180.0° |
| N08 | C07 | C05 | N04 | 179.7° | 180.0° |
| N08 | C07 | C17 | O18 | 0.3° | 0.0° |
| N08 | C07 | C17 | N19 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.5° | 180.0° |
| C07 | C05 | N04 | C03 | 178.5° | 180.0° |
| C07 | C05 | N04 | C30 | 1.2° | 0.3° |
| C05 | C07 | C17 | O18 | 179.9° | 180.0° |
| C05 | C07 | C17 | N19 | 0.3° | 0.2° |
| C07 | C05 | C06 | H11 | 180.0° | 0.5° |
| C07 | C05 | C06 | H12 | 60.0° | 120.5° |
| C07 | C05 | C06 | H13 | 60.0° | 119.5° |
| N04 | C05 | C07 | C17 | 0.7° | 0.0° |
| C05 | N04 | C03 | C30 | 177.4° | 179.7° |
| C05 | N04 | C03 | C02 | 113.4° | 89.9° |
| C05 | N04 | C30 | N19 | 1.1° | 0.3° |
| C05 | N04 | C30 | O31 | 179.1° | 179.7° |
| C05 | N04 | C03 | H9 | 7.0° | 30.0° |
| C05 | N04 | C03 | H10 | 126.2° | 150.0° |
| N04 | C05 | C06 | H11 | 0.8° | 179.5° |
| N04 | C05 | C06 | H12 | 120.8° | 59.5° |
| N04 | C05 | C06 | H13 | 119.2° | 60.5° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.5° | 180.0° |
| C14 | C13 | C12 | H14 | 179.8° | 179.9° |
| C07 | C17 | O18 | N19 | 179.7° | 179.8° |
| C07 | C17 | N19 | C30 | 0.3° | 0.2° |
| C07 | C17 | N19 | C20 | 179.4° | 179.7° |
| N04 | C03 | C02 | H9 | 120.4° | 120.0° |
| N04 | C03 | C02 | H10 | 120.4° | 120.0° |
| C03 | N04 | C30 | N19 | 178.6° | 180.0° |
| C03 | N04 | C30 | O31 | 1.7° | 0.0° |
| N04 | C03 | C02 | C01 | 164.1° | 125.0° |
| N04 | C03 | C02 | H8 | 15.9° | 55.0° |
| N04 | C03 | H9 | H10 | 118.7° | 120.0° |
| C02 | C03 | N04 | C30 | 64.0° | 89.8° |
| C03 | C02 | C01 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 0.0° | 180.0° |
| C03 | C02 | C01 | H7 | 180.0° | 0.0° |
| C02 | C03 | H9 | H10 | 118.8° | 120.0° |
| N04 | C30 | N19 | C17 | 0.7° | 0.1° |
| N04 | C30 | N19 | O31 | 179.7° | 179.9° |
| N04 | C30 | N19 | C20 | 179.9° | 180.0° |
| C30 | N04 | C03 | H9 | 175.5° | 150.3° |
| C30 | N04 | C03 | H10 | 56.4° | 30.3° |
| C28 | C27 | C26 | H18 | 180.0° | 180.0° |
| C27 | C28 | C29 | H5 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C29 | C20 | 179.8° | 180.0° |
| C27 | C28 | C29 | C24 | 0.0° | 0.0° |
| C28 | C27 | C26 | H4 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C26 | C25 | H4 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.1° |
| C26 | C27 | C28 | H5 | 180.0° | 180.0° |
| C27 | C26 | C25 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.7° | 180.0° |
| C28 | C29 | C20 | N19 | 1.2° | 0.3° |
| C28 | C29 | C20 | C24 | 179.8° | 179.9° |
| C28 | C29 | C20 | C21 | 179.7° | 180.0° |
| C28 | C29 | C24 | C25 | 0.0° | 0.0° |
| C28 | C29 | C24 | C23 | 179.9° | 179.9° |
| C29 | C28 | C27 | H18 | 180.0° | 180.0° |
| O18 | C17 | N19 | C30 | 180.0° | 180.0° |
| O18 | C17 | N19 | C20 | 0.8° | 0.0° |
| C17 | N19 | C30 | C20 | 179.2° | 179.9° |
| C17 | N19 | C30 | O31 | 179.6° | 180.0° |
| C17 | N19 | C20 | C29 | 92.4° | 90.3° |
| C17 | N19 | C20 | C21 | 89.0° | 90.1° |
| C30 | N19 | C20 | C29 | 88.4° | 89.7° |
| C30 | N19 | C20 | C21 | 90.1° | 90.0° |
| O31 | C30 | N19 | C20 | 0.4° | 0.1° |
| N19 | C20 | C29 | C21 | 178.6° | 179.7° |
| N19 | C20 | C29 | C24 | 179.1° | 179.7° |
| N19 | C20 | C21 | N22 | 179.1° | 179.8° |
| N19 | C20 | C21 | H3 | 0.9° | 0.3° |
| C26 | C25 | C24 | C29 | 0.0° | 0.1° |
| C26 | C25 | C24 | H17 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 179.9° | 180.0° |
| C25 | C26 | C27 | H18 | 180.0° | 180.0° |
| C02 | C01 | H6 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | H9 | 75.5° | 115.0° |
| C01 | C02 | C03 | H10 | 43.7° | 5.0° |
| C20 | C29 | C24 | C25 | 179.8° | 179.9° |
| C20 | C29 | C24 | C23 | 0.4° | 0.0° |
| C29 | C20 | C21 | N22 | 0.5° | 0.1° |
| C29 | C20 | C21 | H3 | 179.5° | 180.0° |
| C20 | C29 | C28 | H5 | 0.2° | 0.1° |
| C24 | C29 | C20 | C21 | 0.5° | 0.0° |
| C29 | C24 | C25 | C23 | 179.9° | 179.9° |
| C29 | C24 | C23 | N22 | 0.3° | 0.0° |
| C24 | C29 | C28 | H5 | 180.0° | 179.9° |
| C29 | C24 | C23 | H16 | 179.7° | 179.9° |
| C29 | C24 | C25 | H17 | 180.0° | 180.0° |
| C20 | C21 | N22 | H3 | 180.0° | 179.9° |
| C20 | C21 | N22 | C23 | 0.4° | 0.1° |
| C25 | C24 | C23 | N22 | 179.9° | 179.9° |
| C24 | C25 | C26 | H4 | 180.0° | 179.9° |
| C25 | C24 | C23 | H16 | 0.1° | 0.0° |
| C24 | C23 | N22 | C21 | 0.3° | 0.0° |
| C24 | C23 | N22 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | H17 | 0.1° | 0.1° |
| C21 | N22 | C23 | H16 | 179.7° | 180.0° |
| C23 | N22 | C21 | H3 | 179.6° | 180.0° |
| H1 | C13 | C12 | H14 | 0.2° | 0.3° |
| H1 | C13 | C14 | H15 | 0.3° | 0.0° |
| H2 | C15 | C14 | H15 | 0.5° | 0.0° |
| H4 | C26 | C25 | H17 | 0.0° | 0.0° |
| H4 | C26 | C27 | H18 | 0.0° | 0.0° |
| H5 | C28 | C27 | H18 | 0.0° | 0.1° |
| H6 | C01 | C02 | H8 | NaN° | 0.0° |
| H7 | C01 | C02 | H8 | 0.0° | 180.0° |
| H8 | C02 | C03 | H9 | 104.5° | 65.0° |
| H8 | C02 | C03 | H10 | 136.3° | 175.0° |
| H11 | C06 | H12 | H13 | 120.0° | 120.0° |
