A1BOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C16 | sing | 1.54Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.2° | 119.9° |
| N | C | C1 | 115.6° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.5° | 109.5° |
| C | C1 | C16 | 107.7° | 109.5° |
| C | C1 | H | 109.4° | 109.5° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C2 | C1 | C16 | 109.7° | 109.3° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C2 | C1 | H | 109.3° | 109.5° |
| C2 | C3 | C4 | 109.6° | 109.3° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.6° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C4 | N1 | 110.1° | 108.8° |
| C3 | C4 | H9 | 109.3° | 109.6° |
| C3 | C4 | H8 | 109.3° | 109.7° |
| C4 | C3 | H7 | 109.4° | 109.5° |
| C4 | C3 | H6 | 109.4° | 109.5° |
| C4 | N1 | C5 | 124.3° | 120.7° |
| C4 | N1 | C16 | 114.5° | 118.7° |
| N1 | C4 | H9 | 109.3° | 109.6° |
| N1 | C4 | H8 | 109.3° | 109.5° |
| N1 | C5 | O1 | 122.1° | 120.0° |
| N1 | C5 | C6 | 117.6° | 120.0° |
| C5 | N1 | C16 | 121.0° | 120.6° |
| O1 | C5 | C6 | 120.3° | 120.0° |
| C5 | C6 | C7 | 111.4° | 109.5° |
| C5 | C6 | N2 | 112.1° | 109.5° |
| C5 | C6 | H1 | 106.3° | 109.5° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | C12 | 120.0° | 120.0° |
| C7 | C6 | N2 | 112.9° | 109.5° |
| C7 | C6 | H1 | 106.6° | 109.5° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | C12 | 118.6° | 120.0° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H10 | 119.8° | 120.1° |
| C8 | C9 | H11 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H12 | 120.0° | 120.1° |
| C10 | C9 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | H12 | 120.0° | 119.9° |
| C10 | C11 | H13 | 120.0° | 120.0° |
| C11 | C12 | C7 | 120.6° | 120.0° |
| C11 | C12 | H14 | 119.7° | 120.0° |
| C12 | C11 | H13 | 119.9° | 120.0° |
| C7 | C12 | H14 | 119.7° | 120.0° |
| C6 | N2 | C13 | 128.9° | 126.1° |
| C6 | N2 | N3 | 119.0° | 126.0° |
| N2 | C6 | H1 | 107.0° | 109.4° |
| N2 | C13 | C14 | 106.9° | 107.8° |
| C13 | N2 | N3 | 112.1° | 107.9° |
| N2 | C13 | H15 | 126.6° | 126.1° |
| C13 | C14 | C15 | 104.9° | 107.9° |
| C14 | C13 | H15 | 126.5° | 126.1° |
| C13 | C14 | H16 | 127.5° | 126.1° |
| C14 | C15 | N3 | 112.1° | 108.2° |
| C14 | C15 | H17 | 124.0° | 125.9° |
| C15 | C14 | H16 | 127.6° | 126.0° |
| C15 | N3 | N2 | 104.1° | 108.2° |
| N3 | C15 | H17 | 124.0° | 125.9° |
| N1 | C16 | C1 | 109.6° | 108.6° |
| N1 | C16 | H19 | 109.4° | 109.6° |
| N1 | C16 | H18 | 109.4° | 109.6° |
| C1 | C16 | H19 | 109.4° | 109.7° |
| C1 | C16 | H18 | 109.4° | 109.9° |
| C16 | C1 | H | 109.3° | 109.7° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H19 | C16 | H18 | 109.5° | 109.5° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.0° | 179.9° |
| N | C | C1 | C2 | 119.7° | 59.9° |
| N | C | C1 | C16 | 119.9° | 179.7° |
| N | C | C1 | H | 1.2° | 60.1° |
| C | N | H3 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 63.0° | 120.0° |
| O | C | C1 | C16 | 57.3° | 0.3° |
| O | C | C1 | H | 176.0° | 120.0° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C16 | 119.2° | 119.9° |
| C | C1 | C2 | H | 121.1° | 120.0° |
| C | C1 | C2 | C3 | 175.5° | 178.6° |
| C | C1 | C16 | N1 | 176.8° | 174.7° |
| C | C1 | C16 | H | 118.8° | 120.1° |
| C | C1 | C2 | H5 | 64.2° | 61.4° |
| C | C1 | C2 | H4 | 55.2° | 58.6° |
| C | C1 | C16 | H19 | 63.2° | 65.5° |
| C | C1 | C16 | H18 | 56.8° | 54.9° |
| C1 | C | N | H3 | 177.2° | 0.1° |
| C1 | C | N | H2 | 2.8° | 180.0° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 56.4° | 61.4° |
| C2 | C1 | C16 | N1 | 55.3° | 54.9° |
| C2 | C1 | C16 | H | 119.7° | 120.0° |
| C1 | C2 | C3 | H7 | 63.6° | 178.7° |
| C1 | C2 | C3 | H6 | 176.5° | 58.6° |
| C1 | C2 | H5 | H4 | 119.2° | 120.0° |
| C2 | C1 | C16 | H19 | 175.3° | 174.6° |
| C2 | C1 | C16 | H18 | 64.7° | 65.0° |
| C2 | C3 | C4 | H7 | 120.0° | 119.9° |
| C2 | C3 | C4 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | N1 | 55.7° | 54.7° |
| C3 | C2 | C1 | C16 | 56.3° | 61.5° |
| C2 | C3 | C4 | H9 | 175.8° | 65.1° |
| C2 | C3 | C4 | H8 | 64.4° | 174.5° |
| C2 | C3 | H7 | H6 | 119.9° | 120.1° |
| C3 | C2 | H5 | H4 | 119.2° | 120.0° |
| C3 | C2 | C1 | H | 63.4° | 58.6° |
| C3 | C4 | N1 | H9 | 120.1° | 119.8° |
| C3 | C4 | N1 | H8 | 120.1° | 119.9° |
| C3 | C4 | N1 | C5 | 116.0° | 126.4° |
| C3 | C4 | N1 | C16 | 58.4° | 53.9° |
| C3 | C4 | H9 | H8 | 119.7° | 120.5° |
| C4 | C3 | H7 | H6 | 119.9° | 120.1° |
| C4 | C3 | C2 | H5 | 176.7° | 58.6° |
| C4 | C3 | C2 | H4 | 63.8° | 178.6° |
| C4 | N1 | C5 | C16 | 174.1° | 179.7° |
| C4 | N1 | C5 | O1 | 178.6° | 175.3° |
| C4 | N1 | C5 | C6 | 2.3° | 4.8° |
| C4 | N1 | C16 | C1 | 58.0° | 53.9° |
| N1 | C4 | H9 | H8 | 119.7° | 120.2° |
| N1 | C4 | C3 | H7 | 64.3° | 174.6° |
| N1 | C4 | C3 | H6 | 175.7° | 65.3° |
| C4 | N1 | C16 | H19 | 178.0° | 173.7° |
| C4 | N1 | C16 | H18 | 62.0° | 66.1° |
| N1 | C5 | O1 | C6 | 179.0° | 180.0° |
| N1 | C5 | C6 | C7 | 146.4° | 158.0° |
| N1 | C5 | C6 | N2 | 86.0° | 82.0° |
| C5 | N1 | C16 | C1 | 116.6° | 126.4° |
| C5 | N1 | C4 | H9 | 4.1° | 113.8° |
| C5 | N1 | C4 | H8 | 123.9° | 6.5° |
| N1 | C5 | C6 | H1 | 30.6° | 38.0° |
| C5 | N1 | C16 | H19 | 3.4° | 6.6° |
| C5 | N1 | C16 | H18 | 123.3° | 113.6° |
| O1 | C5 | C6 | C7 | 32.6° | 22.0° |
| O1 | C5 | C6 | N2 | 94.9° | 98.0° |
| O1 | C5 | N1 | C16 | 7.3° | 4.4° |
| O1 | C5 | C6 | H1 | 148.4° | 142.0° |
| C5 | C6 | C7 | N2 | 127.1° | 120.0° |
| C5 | C6 | C7 | H1 | 115.6° | 120.0° |
| C5 | C6 | C7 | C8 | 95.1° | 112.5° |
| C5 | C6 | C7 | C12 | 74.5° | 67.8° |
| C5 | C6 | N2 | H1 | 116.2° | 120.0° |
| C5 | C6 | N2 | C13 | 41.6° | 35.5° |
| C5 | C6 | N2 | N3 | 136.9° | 144.6° |
| C6 | C5 | N1 | C16 | 171.8° | 175.5° |
| C6 | C7 | C8 | C12 | 169.8° | 179.7° |
| C6 | C7 | C8 | C9 | 167.7° | 180.0° |
| C6 | C7 | C12 | C11 | 167.3° | 180.0° |
| C7 | C6 | N2 | H1 | 117.0° | 120.0° |
| C7 | C6 | N2 | C13 | 85.2° | 84.5° |
| C7 | C6 | N2 | N3 | 96.3° | 95.4° |
| C6 | C7 | C8 | H10 | 12.3° | 0.0° |
| C6 | C7 | C12 | H14 | 12.7° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 2.6° | 0.3° |
| C8 | C7 | C6 | N2 | 32.0° | 127.6° |
| C8 | C7 | C6 | H1 | 149.3° | 7.6° |
| C8 | C7 | C12 | H14 | 177.4° | 179.7° |
| C7 | C8 | C9 | H11 | 179.8° | 179.9° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.2° | 0.3° |
| C9 | C8 | C7 | C12 | 2.1° | 0.3° |
| C8 | C9 | C10 | H12 | 177.8° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.7° | 0.3° |
| C10 | C9 | C8 | H10 | 179.8° | 180.0° |
| C9 | C10 | C11 | H13 | 178.4° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.7° | 0.0° |
| C10 | C11 | C12 | H14 | 179.3° | 180.0° |
| C11 | C10 | C9 | H11 | 177.8° | 179.8° |
| C11 | C12 | C7 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 178.3° | 180.0° |
| C12 | C7 | C6 | N2 | 158.3° | 52.1° |
| C12 | C7 | C6 | H1 | 41.1° | 172.1° |
| C12 | C7 | C8 | H10 | 177.9° | 179.7° |
| C7 | C12 | C11 | H13 | 179.2° | 179.7° |
| C6 | N2 | C13 | N3 | 178.6° | 179.9° |
| C6 | N2 | C13 | C14 | 178.5° | 179.9° |
| C6 | N2 | N3 | C15 | 178.9° | 180.0° |
| C6 | N2 | C13 | H15 | 1.5° | 0.1° |
| N2 | C13 | C14 | H15 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | N2 | N3 | C15 | 0.1° | 0.0° |
| C13 | N2 | C6 | H1 | 157.8° | 155.5° |
| N2 | C13 | C14 | H16 | 179.7° | 179.9° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | N3 | 0.3° | 0.0° |
| C14 | C13 | N2 | N3 | 0.1° | 0.0° |
| C13 | C14 | C15 | H17 | 179.7° | 180.0° |
| C14 | C15 | N3 | H17 | 180.0° | 180.0° |
| C14 | C15 | N3 | N2 | 0.3° | 0.0° |
| C15 | C14 | C13 | H15 | 179.7° | 180.0° |
| N3 | C15 | C14 | H16 | 179.7° | 179.9° |
| N3 | N2 | C6 | H1 | 20.7° | 24.6° |
| N3 | N2 | C13 | H15 | 179.9° | 180.0° |
| N2 | N3 | C15 | H17 | 179.8° | 180.0° |
| N1 | C16 | C1 | H19 | 120.0° | 119.7° |
| N1 | C16 | C1 | H18 | 120.1° | 119.8° |
| C16 | N1 | C4 | H9 | 178.5° | 65.9° |
| C16 | N1 | C4 | H8 | 61.6° | 173.8° |
| N1 | C16 | H19 | H18 | 119.9° | 120.3° |
| N1 | C16 | C1 | H | 64.4° | 65.2° |
| C16 | C1 | C2 | H5 | 176.6° | 58.5° |
| C16 | C1 | C2 | H4 | 64.0° | 178.5° |
| C1 | C16 | H19 | H18 | 119.9° | 120.6° |
| H9 | C4 | C3 | H7 | 55.8° | 54.8° |
| H9 | C4 | C3 | H6 | 64.2° | 174.9° |
| H8 | C4 | C3 | H7 | 175.6° | 65.7° |
| H8 | C4 | C3 | H6 | 55.6° | 54.4° |
| H10 | C8 | C9 | H11 | 0.2° | 0.0° |
| H12 | C10 | C11 | H13 | 1.7° | 0.3° |
| H12 | C10 | C9 | H11 | 2.2° | 0.1° |
| H15 | C13 | C14 | H16 | 0.2° | 0.1° |
| H17 | C15 | C14 | H16 | 0.3° | 0.1° |
| H7 | C3 | C2 | H5 | 56.7° | 61.3° |
| H7 | C3 | C2 | H4 | 176.1° | 58.7° |
| H6 | C3 | C2 | H5 | 63.3° | 178.7° |
| H6 | C3 | C2 | H4 | 56.2° | 61.4° |
| H5 | C2 | C1 | H | 56.8° | 178.6° |
| H4 | C2 | C1 | H | 176.3° | 61.4° |
| H19 | C16 | C1 | H | 55.6° | 54.6° |
| H18 | C16 | C1 | H | 175.5° | 175.0° |
| H14 | C12 | C11 | H13 | 0.8° | 0.3° |
