AWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.46Å | 1.45Å | |
| C9 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 123.7° | 120.8° |
| C2 | C1 | C5 | 119.7° | 119.2° |
| C2 | C1 | H11 | 120.2° | 120.4° |
| C1 | C2 | H12 | 118.1° | 119.6° |
| C2 | N1 | C3 | 116.6° | 121.7° |
| N1 | C2 | H12 | 118.2° | 119.6° |
| C1 | C5 | C6 | 121.4° | 120.8° |
| C1 | C5 | C4 | 116.7° | 118.4° |
| C5 | C1 | H11 | 120.1° | 120.4° |
| N1 | C3 | C4 | 123.5° | 120.8° |
| N1 | C3 | H13 | 118.3° | 119.6° |
| O1 | C8 | N3 | 122.4° | 120.0° |
| O1 | C8 | N2 | 122.5° | 120.0° |
| C6 | C5 | C4 | 122.0° | 120.8° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C5 | C6 | H3 | 108.6° | 109.5° |
| C5 | C6 | H4 | 108.6° | 109.5° |
| C5 | C4 | C3 | 119.9° | 119.2° |
| C5 | C4 | H2 | 120.0° | 120.4° |
| C6 | C7 | N2 | 113.8° | 109.5° |
| C7 | C6 | H3 | 108.6° | 109.5° |
| C7 | C6 | H4 | 108.6° | 109.4° |
| C6 | C7 | H5 | 108.4° | 109.5° |
| C6 | C7 | H6 | 108.4° | 109.4° |
| C3 | C4 | H2 | 120.0° | 120.4° |
| C4 | C3 | H13 | 118.2° | 119.6° |
| N3 | C8 | N2 | 115.1° | 120.0° |
| C8 | N3 | C9 | 122.8° | 120.0° |
| C8 | N3 | H1 | 118.6° | 120.0° |
| C8 | N2 | C7 | 122.6° | 120.1° |
| C8 | N2 | H14 | 118.7° | 120.0° |
| C11 | C10 | C9 | 110.7° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C10 | C11 | H16 | 108.9° | 109.4° |
| C10 | C11 | H17 | 108.9° | 109.4° |
| C10 | C9 | N3 | 108.0° | 109.5° |
| C10 | C9 | C14 | 109.9° | 109.5° |
| C9 | C10 | H7 | 109.2° | 109.4° |
| C9 | C10 | H8 | 109.2° | 109.5° |
| C10 | C9 | H15 | 108.1° | 109.4° |
| N3 | C9 | C14 | 113.8° | 109.5° |
| C9 | N3 | H1 | 118.6° | 120.0° |
| N3 | C9 | H15 | 108.8° | 109.5° |
| C11 | C12 | C13 | 112.0° | 109.5° |
| C12 | C11 | H16 | 108.9° | 109.5° |
| C12 | C11 | H17 | 108.9° | 109.5° |
| C11 | C12 | H18 | 108.8° | 109.5° |
| C11 | C12 | H19 | 108.9° | 109.4° |
| N2 | C7 | H5 | 108.4° | 109.5° |
| N2 | C7 | H6 | 108.4° | 109.4° |
| C7 | N2 | H14 | 118.7° | 120.0° |
| C9 | C14 | C13 | 110.6° | 109.5° |
| C14 | C9 | H15 | 108.1° | 109.4° |
| C9 | C14 | H20 | 109.2° | 109.5° |
| C9 | C14 | H21 | 109.2° | 109.5° |
| C12 | C13 | C14 | 113.0° | 109.5° |
| C12 | C13 | H9 | 108.6° | 109.4° |
| C12 | C13 | H10 | 108.6° | 109.5° |
| C13 | C12 | H18 | 108.8° | 109.5° |
| C13 | C12 | H19 | 108.9° | 109.4° |
| C14 | C13 | H9 | 108.6° | 109.5° |
| C14 | C13 | H10 | 108.6° | 109.5° |
| C13 | C14 | H20 | 109.2° | 109.4° |
| C13 | C14 | H21 | 109.2° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.4° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H12 | 180.0° | 180.0° |
| C2 | C1 | C5 | H11 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.1° | 0.0° |
| C2 | C1 | C5 | C6 | 179.6° | 180.0° |
| C2 | C1 | C5 | C4 | 0.4° | 0.0° |
| N1 | C2 | C1 | C5 | 0.1° | 0.0° |
| C2 | N1 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C1 | H11 | 179.9° | 180.0° |
| C2 | N1 | C3 | H13 | 179.9° | 180.0° |
| C1 | C5 | C6 | C4 | 179.1° | 180.0° |
| C1 | C5 | C6 | C7 | 165.9° | 90.0° |
| C1 | C5 | C4 | C3 | 0.5° | 0.0° |
| C1 | C5 | C4 | H2 | 179.5° | 179.9° |
| C1 | C5 | C6 | H3 | 45.4° | 30.1° |
| C1 | C5 | C6 | H4 | 73.6° | 150.1° |
| C5 | C1 | C2 | H12 | 179.9° | 180.0° |
| N1 | C3 | C4 | C5 | 0.4° | 0.1° |
| N1 | C3 | C4 | H13 | 180.0° | 180.0° |
| N1 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | N1 | C2 | H12 | 179.9° | 180.0° |
| O1 | C8 | N3 | N2 | 179.0° | 180.0° |
| O1 | C8 | N3 | C9 | 126.3° | 0.0° |
| O1 | C8 | N2 | C7 | 12.7° | 0.0° |
| O1 | C8 | N3 | H1 | 53.7° | 180.0° |
| O1 | C8 | N2 | H14 | 167.3° | 180.0° |
| C5 | C6 | C7 | H3 | 120.5° | 120.0° |
| C5 | C6 | C7 | H4 | 120.5° | 120.0° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | C6 | C7 | N2 | 144.2° | 180.0° |
| C6 | C5 | C4 | H2 | 0.3° | 0.0° |
| C5 | C6 | H3 | H4 | 118.4° | 120.0° |
| C5 | C6 | C7 | H5 | 23.5° | 60.0° |
| C5 | C6 | C7 | H6 | 95.2° | 60.0° |
| C6 | C5 | C1 | H11 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 15.0° | 90.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 135.5° | 150.0° |
| C4 | C5 | C6 | H4 | 105.5° | 30.0° |
| C4 | C5 | C1 | H11 | 179.6° | 180.0° |
| C5 | C4 | C3 | H13 | 179.6° | 180.0° |
| C6 | C7 | N2 | C8 | 21.8° | 180.0° |
| C6 | C7 | N2 | H5 | 120.6° | 120.1° |
| C6 | C7 | N2 | H6 | 120.7° | 120.0° |
| C7 | C6 | H3 | H4 | 118.5° | 120.0° |
| C6 | C7 | H5 | H6 | 118.0° | 120.0° |
| C6 | C7 | N2 | H14 | 158.2° | 0.1° |
| C8 | N3 | C9 | C10 | 55.6° | 155.0° |
| C8 | N3 | C9 | H1 | 180.0° | 180.0° |
| N3 | C8 | N2 | C7 | 166.3° | 180.0° |
| C8 | N3 | C9 | C14 | 66.7° | 85.0° |
| N3 | C8 | N2 | H14 | 13.7° | 0.0° |
| C8 | N3 | C9 | H15 | 172.8° | 35.0° |
| N2 | C8 | N3 | C9 | 54.7° | 180.0° |
| C8 | N2 | C7 | H14 | 180.0° | 180.0° |
| N2 | C8 | N3 | H1 | 125.3° | 0.0° |
| C8 | N2 | C7 | H5 | 98.8° | 60.0° |
| C8 | N2 | C7 | H6 | 142.5° | 60.0° |
| C11 | C10 | C9 | H7 | 120.2° | 120.0° |
| C11 | C10 | C9 | H8 | 120.2° | 120.1° |
| C11 | C10 | C9 | N3 | 167.4° | 180.0° |
| C10 | C11 | C12 | H16 | 120.3° | 120.0° |
| C10 | C11 | C12 | H17 | 120.3° | 120.0° |
| C11 | C10 | C9 | C14 | 67.9° | 60.0° |
| C10 | C11 | C12 | C13 | 34.8° | 60.0° |
| C11 | C10 | H7 | H8 | 119.4° | 120.1° |
| C11 | C10 | C9 | H15 | 49.9° | 60.0° |
| C10 | C11 | H16 | H17 | 118.9° | 120.0° |
| C10 | C11 | C12 | H18 | 155.2° | 180.0° |
| C10 | C11 | C12 | H19 | 85.6° | 60.0° |
| C10 | C9 | N3 | C14 | 122.4° | 120.0° |
| C10 | C9 | N3 | H15 | 117.1° | 120.0° |
| C9 | C10 | C11 | C12 | 25.8° | 60.0° |
| C10 | C9 | C14 | H15 | 117.8° | 120.0° |
| C10 | C9 | C14 | C13 | 43.1° | 60.0° |
| C10 | C9 | N3 | H1 | 124.4° | 25.0° |
| C9 | C10 | H7 | H8 | 119.5° | 119.9° |
| C9 | C10 | C11 | H16 | 146.2° | 180.0° |
| C9 | C10 | C11 | H17 | 94.5° | 60.0° |
| C10 | C9 | C14 | H20 | 163.3° | 60.0° |
| C10 | C9 | C14 | H21 | 77.1° | 180.0° |
| N3 | C9 | C14 | H15 | 120.9° | 120.0° |
| N3 | C9 | C14 | C13 | 164.4° | 180.0° |
| N3 | C9 | C10 | H7 | 47.2° | 60.0° |
| N3 | C9 | C10 | H8 | 72.4° | 60.0° |
| N3 | C9 | C14 | H20 | 75.4° | 60.0° |
| N3 | C9 | C14 | H21 | 44.3° | 60.0° |
| C11 | C12 | C13 | H18 | 120.4° | 120.0° |
| C11 | C12 | C13 | H19 | 120.4° | 119.9° |
| C11 | C12 | C13 | C14 | 59.2° | 60.0° |
| C12 | C11 | C10 | H7 | 146.0° | 60.0° |
| C12 | C11 | C10 | H8 | 94.4° | 180.0° |
| C11 | C12 | C13 | H9 | 61.3° | 180.0° |
| C11 | C12 | C13 | H10 | 179.8° | 60.1° |
| C12 | C11 | H16 | H17 | 119.0° | 120.0° |
| C11 | C12 | H18 | H19 | 118.9° | 120.0° |
| N2 | C7 | C6 | H3 | 95.3° | 59.9° |
| N2 | C7 | C6 | H4 | 23.7° | 60.0° |
| N2 | C7 | H5 | H6 | 118.0° | 119.9° |
| C9 | C14 | C13 | C12 | 17.8° | 60.0° |
| C9 | C14 | C13 | H20 | 120.2° | 120.0° |
| C9 | C14 | C13 | H21 | 120.2° | 120.0° |
| C14 | C9 | N3 | H1 | 113.2° | 95.0° |
| C14 | C9 | C10 | H7 | 171.9° | 60.0° |
| C14 | C9 | C10 | H8 | 52.3° | 180.0° |
| C9 | C14 | C13 | H9 | 102.8° | 180.0° |
| C9 | C14 | C13 | H10 | 138.3° | 60.0° |
| C9 | C14 | H20 | H21 | 119.5° | 120.0° |
| C12 | C13 | C14 | H9 | 120.5° | 120.0° |
| C12 | C13 | C14 | H10 | 120.5° | 120.0° |
| C12 | C13 | H9 | H10 | 118.4° | 120.0° |
| C13 | C12 | C11 | H16 | 85.5° | 180.0° |
| C13 | C12 | C11 | H17 | 155.1° | 60.0° |
| C13 | C12 | H18 | H19 | 118.9° | 120.0° |
| C12 | C13 | C14 | H20 | 102.4° | 60.0° |
| C12 | C13 | C14 | H21 | 137.9° | 180.0° |
| C14 | C13 | H9 | H10 | 118.4° | 120.0° |
| C13 | C14 | C9 | H15 | 74.7° | 60.0° |
| C14 | C13 | C12 | H18 | 179.6° | 180.0° |
| C14 | C13 | C12 | H19 | 61.2° | 59.9° |
| C13 | C14 | H20 | H21 | 119.5° | 120.0° |
| H1 | N3 | C9 | H15 | 7.3° | 145.0° |
| H2 | C4 | C3 | H13 | 0.4° | 0.1° |
| H3 | C6 | C7 | H5 | 144.0° | 180.0° |
| H3 | C6 | C7 | H6 | 25.4° | 60.0° |
| H4 | C6 | C7 | H5 | 97.0° | 60.0° |
| H4 | C6 | C7 | H6 | 144.3° | 180.0° |
| H5 | C7 | N2 | H14 | 81.2° | 120.0° |
| H6 | C7 | N2 | H14 | 37.5° | 120.0° |
| H7 | C10 | C9 | H15 | 70.3° | 180.0° |
| H7 | C10 | C11 | H16 | 93.6° | 60.0° |
| H7 | C10 | C11 | H17 | 25.7° | 180.0° |
| H8 | C10 | C9 | H15 | 170.1° | 60.1° |
| H8 | C10 | C11 | H16 | 26.0° | 60.0° |
| H8 | C10 | C11 | H17 | 145.3° | 60.0° |
| H9 | C13 | C12 | H18 | 59.1° | 60.0° |
| H9 | C13 | C12 | H19 | 178.3° | 60.0° |
| H9 | C13 | C14 | H20 | 137.1° | 60.0° |
| H9 | C13 | C14 | H21 | 17.4° | 60.0° |
| H10 | C13 | C12 | H18 | 59.9° | 59.9° |
| H10 | C13 | C12 | H19 | 59.3° | 180.0° |
| H10 | C13 | C14 | H20 | 18.1° | 180.0° |
| H10 | C13 | C14 | H21 | 101.6° | 60.0° |
| H11 | C1 | C2 | H12 | 0.1° | 0.0° |
| H15 | C9 | C14 | H20 | 45.5° | 179.9° |
| H15 | C9 | C14 | H21 | 165.2° | 60.0° |
| H16 | C11 | C12 | H18 | 34.8° | 60.0° |
| H16 | C11 | C12 | H19 | 154.1° | 60.0° |
| H17 | C11 | C12 | H18 | 84.5° | 60.0° |
| H17 | C11 | C12 | H19 | 34.7° | 179.9° |
