A1BBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C14 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.62Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C5 | C13 | sing | 1.53Å | 1.56Å | |
| C5 | O1 | sing | 1.43Å | 1.39Å | |
| N1 | C7 | sing | 1.38Å | 1.41Å | |
| C7 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C1 | C2 | C14 | 111.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C1 | C2 | H1 | 107.7° | 109.5° |
| C2 | C3 | C4 | 113.2° | 109.5° |
| C3 | C2 | C14 | 110.9° | 109.5° |
| C2 | C3 | H6 | 108.5° | 109.4° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C3 | C2 | H1 | 107.8° | 109.5° |
| C3 | C4 | C5 | 112.1° | 109.5° |
| C4 | C3 | H6 | 108.5° | 109.4° |
| C4 | C3 | H5 | 108.6° | 109.5° |
| C3 | C4 | H8 | 108.8° | 109.4° |
| C3 | C4 | H7 | 108.8° | 109.4° |
| C2 | C14 | C13 | 112.0° | 109.5° |
| C2 | C14 | H19 | 108.8° | 109.4° |
| C2 | C14 | H18 | 108.8° | 109.4° |
| C14 | C2 | H1 | 107.9° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C4 | C5 | C13 | 108.2° | 109.5° |
| C4 | C5 | O1 | 108.3° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C14 | C13 | C5 | 113.3° | 109.5° |
| C13 | C14 | H19 | 108.8° | 109.5° |
| C13 | C14 | H18 | 108.8° | 109.5° |
| C14 | C13 | H17 | 108.5° | 109.4° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C5 | C6 | N1 | 115.0° | 109.5° |
| C6 | C5 | C13 | 111.1° | 109.5° |
| C6 | C5 | O1 | 111.7° | 109.5° |
| C5 | C6 | H9 | 108.1° | 109.5° |
| C5 | C6 | H10 | 108.1° | 109.5° |
| C6 | N1 | C7 | 125.1° | 120.0° |
| N1 | C6 | H9 | 108.1° | 109.5° |
| N1 | C6 | H10 | 108.1° | 109.4° |
| C6 | N1 | H11 | 105.4° | 120.0° |
| C13 | C5 | O1 | 106.6° | 109.5° |
| C5 | C13 | H17 | 108.5° | 109.5° |
| C5 | C13 | H16 | 108.5° | 109.4° |
| C5 | O1 | H20 | 109.5° | 114.0° |
| N1 | C7 | N4 | 117.9° | 120.8° |
| N1 | C7 | C8 | 123.2° | 120.8° |
| C7 | N1 | H11 | 105.5° | 120.0° |
| N4 | C7 | C8 | 118.9° | 118.3° |
| C7 | N4 | C12 | 118.7° | 121.0° |
| C7 | C8 | C9 | 140.6° | 135.1° |
| C7 | C8 | C11 | 115.3° | 118.7° |
| N4 | C12 | N3 | 128.5° | 122.7° |
| N4 | C12 | H15 | 115.7° | 118.6° |
| C8 | C9 | C10 | 108.4° | 106.8° |
| C9 | C8 | C11 | 104.1° | 106.2° |
| C8 | C9 | H12 | 125.8° | 126.6° |
| C9 | C10 | N2 | 110.3° | 109.8° |
| C10 | C9 | H12 | 125.8° | 126.6° |
| C9 | C10 | H13 | 124.9° | 125.1° |
| C8 | C11 | N3 | 126.7° | 118.5° |
| C8 | C11 | N2 | 111.2° | 107.2° |
| C10 | N2 | C11 | 106.0° | 110.0° |
| C10 | N2 | H14 | 127.0° | 125.0° |
| N2 | C10 | H13 | 124.8° | 125.1° |
| C12 | N3 | C11 | 111.9° | 120.7° |
| N3 | C12 | H15 | 115.8° | 118.7° |
| N3 | C11 | N2 | 122.1° | 134.3° |
| C11 | N2 | H14 | 127.0° | 125.0° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.5° |
| H19 | C14 | H18 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C14 | 124.4° | 120.0° |
| C1 | C2 | C3 | H1 | 117.7° | 120.0° |
| C1 | C2 | C3 | C4 | 176.9° | 60.0° |
| C1 | C2 | C14 | H1 | 118.1° | 120.0° |
| C1 | C2 | C14 | C13 | 176.3° | 60.0° |
| C1 | C2 | C3 | H6 | 62.5° | 180.0° |
| C1 | C2 | C3 | H5 | 56.4° | 60.0° |
| C1 | C2 | C14 | H19 | 55.9° | 180.0° |
| C1 | C2 | C14 | H18 | 63.3° | 60.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | H6 | 120.6° | 119.9° |
| C2 | C3 | C4 | H5 | 120.5° | 120.0° |
| C3 | C2 | C14 | H1 | 117.9° | 120.0° |
| C2 | C3 | C4 | C5 | 55.1° | 60.0° |
| C3 | C2 | C14 | C13 | 52.3° | 60.0° |
| C2 | C3 | H6 | H5 | 118.3° | 120.0° |
| C3 | C2 | C14 | H19 | 68.1° | 60.0° |
| C3 | C2 | C14 | H18 | 172.6° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | C3 | C4 | H8 | 65.3° | 180.0° |
| C2 | C3 | C4 | H7 | 175.5° | 60.0° |
| C4 | C3 | C2 | C14 | 52.5° | 59.9° |
| C3 | C4 | C5 | H8 | 120.4° | 120.0° |
| C3 | C4 | C5 | H7 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 67.4° | 180.0° |
| C3 | C4 | C5 | C13 | 54.6° | 60.0° |
| C3 | C4 | C5 | O1 | 169.7° | 60.0° |
| C4 | C3 | H6 | H5 | 118.3° | 120.1° |
| C4 | C3 | C2 | H1 | 65.4° | 180.0° |
| C3 | C4 | H8 | H7 | 118.8° | 119.9° |
| C2 | C14 | C13 | H19 | 120.4° | 120.0° |
| C2 | C14 | C13 | H18 | 120.4° | 120.0° |
| C2 | C14 | C13 | C5 | 55.9° | 60.0° |
| C14 | C2 | C3 | H6 | 173.1° | 60.0° |
| C14 | C2 | C3 | H5 | 68.0° | 180.0° |
| C2 | C14 | H19 | H18 | 118.8° | 119.9° |
| C14 | C2 | C1 | H3 | 56.0° | 180.0° |
| C14 | C2 | C1 | H2 | 64.1° | 60.0° |
| C14 | C2 | C1 | H4 | 176.0° | 60.0° |
| C2 | C14 | C13 | H17 | 176.4° | 60.0° |
| C2 | C14 | C13 | H16 | 64.7° | 180.0° |
| C4 | C5 | C13 | C14 | 55.7° | 60.0° |
| C4 | C5 | C6 | C13 | 120.3° | 120.0° |
| C4 | C5 | C6 | O1 | 120.9° | 120.0° |
| C4 | C5 | C6 | N1 | 158.4° | 180.0° |
| C4 | C5 | C13 | O1 | 116.3° | 120.0° |
| C5 | C4 | C3 | H6 | 175.7° | 59.9° |
| C5 | C4 | C3 | H5 | 65.4° | 180.0° |
| C4 | C5 | C6 | H9 | 80.8° | 60.0° |
| C4 | C5 | C6 | H10 | 37.6° | 60.1° |
| C4 | C5 | C13 | H17 | 176.2° | 60.0° |
| C4 | C5 | C13 | H16 | 64.9° | 180.0° |
| C5 | C4 | H8 | H7 | 118.8° | 120.0° |
| C4 | C5 | O1 | H20 | 180.0° | 179.9° |
| C14 | C13 | C5 | C6 | 66.2° | 180.0° |
| C14 | C13 | C5 | H17 | 120.5° | 120.0° |
| C14 | C13 | C5 | H16 | 120.6° | 120.0° |
| C14 | C13 | C5 | O1 | 171.9° | 60.0° |
| C13 | C14 | H19 | H18 | 118.8° | 120.1° |
| C14 | C13 | H17 | H16 | 118.3° | 120.0° |
| C13 | C14 | C2 | H1 | 65.6° | 180.0° |
| C5 | C6 | N1 | H9 | 120.8° | 120.0° |
| C5 | C6 | N1 | H10 | 120.8° | 120.0° |
| C6 | C5 | C13 | O1 | 121.9° | 120.0° |
| C5 | C6 | N1 | C7 | 66.4° | 180.0° |
| C5 | C6 | H9 | H10 | 117.5° | 120.0° |
| C6 | C5 | C13 | H17 | 54.4° | 60.0° |
| C6 | C5 | C13 | H16 | 173.2° | 60.0° |
| C6 | C5 | C4 | H8 | 172.1° | 60.0° |
| C6 | C5 | C4 | H7 | 53.0° | 60.0° |
| C5 | C6 | N1 | H11 | 171.5° | 0.0° |
| C6 | C5 | O1 | H20 | 57.7° | 60.1° |
| N1 | C6 | C5 | C13 | 38.1° | 60.0° |
| N1 | C6 | C5 | O1 | 80.7° | 60.0° |
| C6 | N1 | C7 | H11 | 122.1° | 180.0° |
| C6 | N1 | C7 | N4 | 0.9° | 0.0° |
| C6 | N1 | C7 | C8 | 178.6° | 179.6° |
| N1 | C6 | H9 | H10 | 117.5° | 120.0° |
| C13 | C5 | C6 | H9 | 158.9° | 180.0° |
| C13 | C5 | C6 | H10 | 82.7° | 60.0° |
| C5 | C13 | C14 | H19 | 64.5° | 60.0° |
| C5 | C13 | C14 | H18 | 176.2° | 180.0° |
| C5 | C13 | H17 | H16 | 118.3° | 120.0° |
| C13 | C5 | C4 | H8 | 65.8° | 180.0° |
| C13 | C5 | C4 | H7 | 175.0° | 60.0° |
| C13 | C5 | O1 | H20 | 63.9° | 60.0° |
| O1 | C5 | C6 | H9 | 40.1° | 60.0° |
| O1 | C5 | C6 | H10 | 158.4° | 179.9° |
| O1 | C5 | C13 | H17 | 67.5° | 180.0° |
| O1 | C5 | C13 | H16 | 51.4° | 60.0° |
| O1 | C5 | C4 | H8 | 49.3° | 60.0° |
| O1 | C5 | C4 | H7 | 69.9° | 180.0° |
| N1 | C7 | N4 | C8 | 179.6° | 179.6° |
| N1 | C7 | N4 | C12 | 179.9° | 180.0° |
| N1 | C7 | C8 | C9 | 0.2° | 0.0° |
| N1 | C7 | C8 | C11 | 179.7° | 180.0° |
| C7 | N1 | C6 | H9 | 54.4° | 60.0° |
| C7 | N1 | C6 | H10 | 172.8° | 60.0° |
| N4 | C7 | C8 | C9 | 179.4° | 179.6° |
| N4 | C7 | C8 | C11 | 0.7° | 0.4° |
| C7 | N4 | C12 | N3 | 0.1° | 0.3° |
| C7 | N4 | C12 | H15 | 179.9° | 179.8° |
| N4 | C7 | N1 | H11 | 123.0° | 180.0° |
| C8 | C7 | N4 | C12 | 0.3° | 0.4° |
| C7 | C8 | C9 | C11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C11 | N3 | 0.8° | 0.2° |
| C7 | C8 | C11 | N2 | 179.8° | 179.8° |
| C7 | C8 | C9 | H12 | 0.7° | 0.1° |
| C8 | C7 | N1 | H11 | 56.6° | 0.4° |
| N4 | C12 | N3 | H15 | 180.0° | 179.9° |
| N4 | C12 | N3 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 0.8° | 0.1° |
| C9 | C8 | C11 | N3 | 179.2° | 179.8° |
| C9 | C8 | C11 | N2 | 0.2° | 0.1° |
| C8 | C9 | C10 | H13 | 179.2° | 179.9° |
| C10 | C9 | C8 | C11 | 0.6° | 0.0° |
| C9 | C10 | N2 | H13 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.7° | 0.2° |
| C9 | C10 | N2 | H14 | 179.3° | 180.0° |
| C8 | C11 | N2 | C10 | 0.3° | 0.2° |
| C8 | C11 | N3 | C12 | 0.5° | 0.1° |
| C8 | C11 | N3 | N2 | 179.3° | 179.9° |
| C8 | C11 | N2 | H14 | 179.7° | 180.0° |
| C11 | C8 | C9 | H12 | 179.4° | 179.9° |
| C10 | N2 | C11 | N3 | 179.7° | 179.7° |
| C10 | N2 | C11 | H14 | 180.0° | 179.8° |
| N2 | C10 | C9 | H12 | 179.1° | 179.8° |
| C12 | N3 | C11 | N2 | 179.9° | 180.0° |
| N3 | C11 | N2 | H14 | 0.3° | 0.1° |
| C11 | N3 | C12 | H15 | 179.9° | 180.0° |
| C11 | N2 | C10 | H13 | 179.3° | 179.8° |
| H14 | N2 | C10 | H13 | 0.6° | 0.0° |
| H6 | C3 | C2 | H1 | 55.2° | 60.0° |
| H6 | C3 | C4 | H8 | 55.3° | 60.1° |
| H6 | C3 | C4 | H7 | 63.9° | 180.0° |
| H5 | C3 | C2 | H1 | 174.1° | 60.0° |
| H5 | C3 | C4 | H8 | 174.2° | 60.0° |
| H5 | C3 | C4 | H7 | 55.0° | 60.0° |
| H9 | C6 | N1 | H11 | 67.7° | 120.0° |
| H10 | C6 | N1 | H11 | 50.7° | 120.0° |
| H12 | C9 | C10 | H13 | 0.8° | 0.2° |
| H19 | C14 | C13 | H17 | 56.0° | 180.0° |
| H19 | C14 | C13 | H16 | 174.9° | 60.0° |
| H19 | C14 | C2 | H1 | 174.0° | 60.0° |
| H18 | C14 | C13 | H17 | 63.2° | 60.0° |
| H18 | C14 | C13 | H16 | 55.7° | 60.0° |
| H18 | C14 | C2 | H1 | 54.8° | 60.0° |
| H3 | C1 | H2 | H4 | 120.0° | 120.0° |
| H3 | C1 | C2 | H1 | 62.2° | 60.0° |
| H2 | C1 | C2 | H1 | 177.8° | 60.0° |
| H4 | C1 | C2 | H1 | 57.8° | 180.0° |
