A1PRO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C16 | C1 | sing | 1.55Å | 1.54Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C1 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.38Å | 1.40Å | |
| C10 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C15 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | H7 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H7 | 120.1° | 120.0° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | C9 | 119.8° | 120.0° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| C18 | C17 | C16 | 108.1° | 104.2° |
| C17 | C18 | C19 | 107.0° | 106.6° |
| C17 | C18 | H19 | 110.1° | 110.0° |
| C17 | C18 | H20 | 110.1° | 110.1° |
| C18 | C17 | H17 | 109.8° | 110.5° |
| C18 | C17 | H18 | 109.8° | 110.5° |
| C17 | C16 | C1 | 108.9° | 102.8° |
| C16 | C17 | H17 | 109.8° | 110.5° |
| C16 | C17 | H18 | 109.8° | 110.5° |
| C17 | C16 | H15 | 109.6° | 110.8° |
| C17 | C16 | H16 | 109.6° | 110.8° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H8 | 119.9° | 120.0° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C18 | C19 | C1 | 110.1° | 106.6° |
| C19 | C18 | H19 | 110.1° | 110.0° |
| C19 | C18 | H20 | 110.1° | 110.0° |
| C18 | C19 | H22 | 109.3° | 110.0° |
| C18 | C19 | H21 | 109.3° | 110.0° |
| C16 | C1 | C19 | 105.9° | 104.2° |
| C16 | C1 | C2 | 112.4° | 110.5° |
| C16 | C1 | O1 | 109.1° | 110.4° |
| C1 | C16 | H15 | 109.6° | 110.8° |
| C1 | C16 | H16 | 109.6° | 110.8° |
| C3 | C4 | C9 | 120.9° | 120.0° |
| C4 | C3 | N1 | 116.4° | 109.5° |
| C4 | C3 | H5 | 107.7° | 109.5° |
| C4 | C3 | H4 | 107.7° | 109.5° |
| C4 | C9 | C8 | 120.0° | 120.0° |
| C4 | C9 | H10 | 120.0° | 120.0° |
| C9 | C8 | H9 | 120.1° | 120.0° |
| C8 | C9 | H10 | 120.0° | 120.0° |
| C19 | C1 | C2 | 113.7° | 110.5° |
| C19 | C1 | O1 | 105.7° | 110.5° |
| C1 | C19 | H22 | 109.3° | 110.0° |
| C1 | C19 | H21 | 109.3° | 110.0° |
| C3 | N1 | C2 | 119.3° | 111.0° |
| C3 | N1 | C10 | 121.6° | 111.0° |
| N1 | C3 | H5 | 107.7° | 109.5° |
| N1 | C3 | H4 | 107.7° | 109.5° |
| C2 | C1 | O1 | 109.6° | 110.6° |
| C1 | C2 | N1 | 118.3° | 109.5° |
| C1 | C2 | H3 | 107.2° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C1 | O1 | H1 | 109.5° | 113.9° |
| C2 | N1 | C10 | 119.0° | 111.0° |
| N1 | C2 | H3 | 107.2° | 109.5° |
| N1 | C2 | H2 | 107.2° | 109.5° |
| N1 | C10 | C15 | 125.2° | 120.8° |
| N1 | C10 | N2 | 116.0° | 120.9° |
| C15 | C10 | N2 | 118.7° | 118.3° |
| C10 | C15 | C14 | 139.0° | 135.2° |
| C10 | C15 | C12 | 114.2° | 118.6° |
| C10 | N2 | C11 | 120.1° | 121.1° |
| C15 | C14 | C13 | 107.5° | 106.9° |
| C14 | C15 | C12 | 106.7° | 106.2° |
| C15 | C14 | H14 | 126.3° | 126.6° |
| C14 | C13 | N4 | 108.3° | 109.8° |
| C14 | C13 | H13 | 125.8° | 125.1° |
| C13 | C14 | H14 | 126.2° | 126.5° |
| C15 | C12 | N4 | 106.7° | 107.2° |
| C15 | C12 | N3 | 127.0° | 118.5° |
| N2 | C11 | N3 | 127.8° | 122.7° |
| N2 | C11 | H11 | 116.1° | 118.7° |
| C13 | N4 | C12 | 110.7° | 110.0° |
| N4 | C13 | H13 | 125.8° | 125.1° |
| C13 | N4 | H12 | 124.7° | 125.0° |
| C11 | N3 | C12 | 112.1° | 120.7° |
| N3 | C11 | H11 | 116.1° | 118.6° |
| N4 | C12 | N3 | 126.3° | 134.3° |
| C12 | N4 | H12 | 124.7° | 125.0° |
| H19 | C18 | H20 | 109.5° | 110.0° |
| H17 | C17 | H18 | 109.5° | 110.5° |
| H15 | C16 | H16 | 109.5° | 110.8° |
| H22 | C19 | H21 | 109.5° | 110.1° |
| H3 | C2 | H2 | 109.5° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C4 | C3 | 179.1° | 180.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.2° |
| C5 | C6 | C7 | H8 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C6 | C5 | H6 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 179.7° | 180.0° |
| C5 | C4 | C3 | C9 | 178.7° | 179.8° |
| C5 | C4 | C9 | C8 | 0.7° | 0.4° |
| C5 | C4 | C3 | N1 | 103.6° | 84.4° |
| C5 | C4 | C3 | H5 | 17.4° | 35.7° |
| C5 | C4 | C3 | H4 | 135.4° | 155.6° |
| C4 | C5 | C6 | H7 | 179.8° | 180.0° |
| C5 | C4 | C9 | H10 | 179.3° | 179.7° |
| C18 | C17 | C16 | H17 | 119.8° | 118.7° |
| C18 | C17 | C16 | H18 | 119.8° | 118.7° |
| C17 | C18 | C19 | H19 | 119.6° | 119.2° |
| C17 | C18 | C19 | H20 | 119.6° | 119.3° |
| C18 | C17 | C16 | C1 | 1.4° | 37.9° |
| C17 | C18 | C19 | C1 | 2.3° | 0.0° |
| C17 | C18 | H19 | H20 | 121.2° | 121.4° |
| C18 | C17 | H17 | H18 | 120.6° | 122.6° |
| C18 | C17 | C16 | H15 | 121.3° | 156.3° |
| C18 | C17 | C16 | H16 | 118.5° | 80.4° |
| C17 | C18 | C19 | H22 | 122.4° | 119.3° |
| C17 | C18 | C19 | H21 | 117.8° | 119.3° |
| C16 | C17 | C18 | C19 | 2.3° | 23.6° |
| C17 | C16 | C1 | H15 | 119.9° | 118.3° |
| C17 | C16 | C1 | H16 | 119.9° | 118.3° |
| C17 | C16 | C1 | C19 | 0.0° | 37.9° |
| C17 | C16 | C1 | C2 | 124.7° | 156.6° |
| C17 | C16 | C1 | O1 | 113.4° | 80.7° |
| C16 | C17 | C18 | H19 | 117.3° | 95.7° |
| C16 | C17 | C18 | H20 | 121.9° | 142.9° |
| C16 | C17 | H17 | H18 | 120.6° | 122.6° |
| C17 | C16 | H15 | H16 | 120.3° | 123.3° |
| C7 | C8 | C9 | C4 | 0.3° | 0.4° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C8 | C7 | C6 | H7 | 179.4° | 180.0° |
| C7 | C8 | C9 | H10 | 179.7° | 179.8° |
| C18 | C19 | C1 | C16 | 1.5° | 23.6° |
| C18 | C19 | C1 | H22 | 120.1° | 119.3° |
| C18 | C19 | C1 | H21 | 120.1° | 119.2° |
| C18 | C19 | C1 | C2 | 122.5° | 142.3° |
| C18 | C19 | C1 | O1 | 117.2° | 95.0° |
| C19 | C18 | H19 | H20 | 121.1° | 121.4° |
| C19 | C18 | C17 | H17 | 117.5° | 95.1° |
| C19 | C18 | C17 | H18 | 122.0° | 142.3° |
| C18 | C19 | H22 | H21 | 119.7° | 121.4° |
| C16 | C1 | C19 | C2 | 124.0° | 118.7° |
| C16 | C1 | C19 | O1 | 115.7° | 118.6° |
| C16 | C1 | C2 | O1 | 121.5° | 122.6° |
| C16 | C1 | C2 | N1 | 164.3° | 174.5° |
| C1 | C16 | C17 | H17 | 118.4° | 80.8° |
| C1 | C16 | C17 | H18 | 121.2° | 156.6° |
| C1 | C16 | H15 | H16 | 120.3° | 123.3° |
| C16 | C1 | C19 | H22 | 121.6° | 95.6° |
| C16 | C1 | C19 | H21 | 118.6° | 142.9° |
| C16 | C1 | C2 | H3 | 74.4° | 65.4° |
| C16 | C1 | C2 | H2 | 43.0° | 54.5° |
| C16 | C1 | O1 | H1 | 180.0° | 171.4° |
| C3 | C4 | C9 | C8 | 179.4° | 179.8° |
| C4 | C3 | N1 | H5 | 121.0° | 120.1° |
| C4 | C3 | N1 | H4 | 121.0° | 120.0° |
| C4 | C3 | N1 | C2 | 84.3° | 171.5° |
| C4 | C3 | N1 | C10 | 100.3° | 64.5° |
| C4 | C3 | H5 | H4 | 116.9° | 120.0° |
| C3 | C4 | C5 | H6 | 0.9° | 0.1° |
| C3 | C4 | C9 | H10 | 0.6° | 0.1° |
| C4 | C9 | C8 | H10 | 180.0° | 179.8° |
| C9 | C4 | C3 | N1 | 75.1° | 95.5° |
| C9 | C4 | C3 | H5 | 163.9° | 144.5° |
| C9 | C4 | C3 | H4 | 45.9° | 24.5° |
| C9 | C4 | C5 | H6 | 179.6° | 179.8° |
| C4 | C9 | C8 | H9 | 179.7° | 179.8° |
| C9 | C8 | C7 | H8 | 179.7° | 179.8° |
| C19 | C1 | C2 | O1 | 118.1° | 122.7° |
| C19 | C1 | C2 | N1 | 44.0° | 59.8° |
| C1 | C19 | C18 | H19 | 117.3° | 119.2° |
| C1 | C19 | C18 | H20 | 121.9° | 119.3° |
| C19 | C1 | C16 | H15 | 119.8° | 156.3° |
| C19 | C1 | C16 | H16 | 120.0° | 80.4° |
| C1 | C19 | H22 | H21 | 119.7° | 121.5° |
| C19 | C1 | C2 | H3 | 165.2° | 179.8° |
| C19 | C1 | C2 | H2 | 77.3° | 60.3° |
| C19 | C1 | O1 | H1 | 66.5° | 56.7° |
| C3 | N1 | C2 | C1 | 102.3° | 161.9° |
| C3 | N1 | C2 | C10 | 175.6° | 124.0° |
| C3 | N1 | C10 | C15 | 5.6° | 66.2° |
| C3 | N1 | C10 | N2 | 176.3° | 113.8° |
| C3 | N1 | C2 | H3 | 136.4° | 78.1° |
| C3 | N1 | C2 | H2 | 19.0° | 41.8° |
| N1 | C3 | H5 | H4 | 116.8° | 119.9° |
| C1 | C2 | N1 | H3 | 121.3° | 120.0° |
| C1 | C2 | N1 | H2 | 121.3° | 120.1° |
| C1 | C2 | N1 | C10 | 82.1° | 74.1° |
| C2 | C1 | C16 | H15 | 115.4° | 85.1° |
| C2 | C1 | C16 | H16 | 4.8° | 38.3° |
| C2 | C1 | C19 | H22 | 2.4° | 23.0° |
| C2 | C1 | C19 | H21 | 117.4° | 98.5° |
| C1 | C2 | H3 | H2 | 116.0° | 120.0° |
| C2 | C1 | O1 | H1 | 56.5° | 66.0° |
| O1 | C1 | C2 | N1 | 74.1° | 62.9° |
| O1 | C1 | C16 | H15 | 6.5° | 37.6° |
| O1 | C1 | C16 | H16 | 126.6° | 160.9° |
| O1 | C1 | C19 | H22 | 122.7° | 145.7° |
| O1 | C1 | C19 | H21 | 2.9° | 24.2° |
| O1 | C1 | C2 | H3 | 47.1° | 57.1° |
| O1 | C1 | C2 | H2 | 164.6° | 177.1° |
| C2 | N1 | C10 | C15 | 169.9° | 57.8° |
| C2 | N1 | C10 | N2 | 8.2° | 122.1° |
| N1 | C2 | H3 | H2 | 116.0° | 120.0° |
| C2 | N1 | C3 | H5 | 36.7° | 51.4° |
| C2 | N1 | C3 | H4 | 154.7° | 68.5° |
| N1 | C10 | C15 | N2 | 178.1° | 180.0° |
| N1 | C10 | C15 | C14 | 1.2° | 0.6° |
| N1 | C10 | C15 | C12 | 178.6° | 180.0° |
| N1 | C10 | N2 | C11 | 179.0° | 179.9° |
| C10 | N1 | C2 | H3 | 39.1° | 45.9° |
| C10 | N1 | C2 | H2 | 156.6° | 165.8° |
| C10 | N1 | C3 | H5 | 138.8° | 175.5° |
| C10 | N1 | C3 | H4 | 20.8° | 55.5° |
| C10 | C15 | C14 | C12 | 179.8° | 179.4° |
| C10 | C15 | C14 | C13 | 179.9° | 179.7° |
| C15 | C10 | N2 | C11 | 0.8° | 0.0° |
| C10 | C15 | C12 | N4 | 179.9° | 180.0° |
| C10 | C15 | C12 | N3 | 0.2° | 0.1° |
| C10 | C15 | C14 | H14 | 0.1° | 0.2° |
| N2 | C10 | C15 | C14 | 179.3° | 179.4° |
| N2 | C10 | C15 | C12 | 0.5° | 0.0° |
| C10 | N2 | C11 | N3 | 0.4° | 0.0° |
| C10 | N2 | C11 | H11 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | N4 | 0.4° | 0.1° |
| C14 | C15 | C12 | N4 | 0.1° | 0.4° |
| C14 | C15 | C12 | N3 | 180.0° | 179.6° |
| C15 | C14 | C13 | H13 | 179.6° | 179.7° |
| C13 | C14 | C15 | C12 | 0.3° | 0.2° |
| C14 | C13 | N4 | H13 | 180.0° | 179.6° |
| C14 | C13 | N4 | C12 | 0.3° | 0.4° |
| C14 | C13 | N4 | H12 | 179.7° | 179.7° |
| C15 | C12 | N4 | C13 | 0.1° | 0.5° |
| C15 | C12 | N3 | C11 | 0.5° | 0.1° |
| C15 | C12 | N4 | N3 | 179.9° | 179.9° |
| C12 | C15 | C14 | H14 | 179.7° | 179.7° |
| C15 | C12 | N4 | H12 | 179.9° | 179.5° |
| N2 | C11 | N3 | H11 | 180.0° | 180.0° |
| N2 | C11 | N3 | C12 | 0.2° | 0.0° |
| C13 | N4 | C12 | H12 | 180.0° | 180.0° |
| C13 | N4 | C12 | N3 | 179.7° | 179.6° |
| N4 | C13 | C14 | H14 | 179.6° | 180.0° |
| C11 | N3 | C12 | N4 | 179.6° | 180.0° |
| C12 | N4 | C13 | H13 | 179.7° | 180.0° |
| C12 | N3 | C11 | H11 | 179.8° | 179.9° |
| N3 | C12 | N4 | H12 | 0.3° | 0.4° |
| H13 | C13 | C14 | H14 | 0.4° | 0.4° |
| H13 | C13 | N4 | H12 | 0.3° | 0.1° |
| H19 | C18 | C17 | H17 | 122.9° | 145.7° |
| H19 | C18 | C17 | H18 | 2.4° | 23.0° |
| H19 | C18 | C19 | H22 | 2.8° | 0.0° |
| H19 | C18 | C19 | H21 | 122.6° | 121.5° |
| H20 | C18 | C17 | H17 | 2.1° | 24.2° |
| H20 | C18 | C17 | H18 | 118.4° | 98.4° |
| H20 | C18 | C19 | H22 | 118.0° | 121.4° |
| H20 | C18 | C19 | H21 | 1.8° | 0.1° |
| H17 | C17 | C16 | H15 | 1.5° | 37.6° |
| H17 | C17 | C16 | H16 | 121.7° | 160.9° |
| H18 | C17 | C16 | H15 | 118.9° | 85.0° |
| H18 | C17 | C16 | H16 | 1.2° | 38.3° |
| H6 | C5 | C6 | H7 | 0.2° | 0.1° |
| H7 | C6 | C7 | H8 | 0.5° | 0.0° |
| H8 | C7 | C8 | H9 | 0.3° | 0.0° |
| H9 | C8 | C9 | H10 | 0.3° | 0.1° |
