BWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C13 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | N18 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| N18 | N17 | sing | 1.40Å | 1.33Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N14 | sing | 1.38Å | 1.37Å | |
| C15 | N14 | sing | 1.41Å | 1.33Å | |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| C25 | C20 | sing | 1.53Å | 1.50Å | |
| N17 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| N17 | C20 | sing | 1.47Å | 1.46Å | |
| C24 | O23 | sing | 1.43Å | 1.42Å | |
| O23 | C22 | sing | 1.43Å | 1.44Å | |
| C16 | C26 | sing | 1.51Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| N14 | H23 | sing | 0.97Å | 1.00Å | |
| C11 | C1 | sing | 1.47Å | 19.07Å | |
| C1 | N2 | trip | 1.14Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C11 | 61.6° | 60.0° |
| C13 | C12 | C11 | 59.7° | 60.0° |
| C13 | C12 | H6 | 120.1° | 117.5° |
| C13 | C12 | H7 | 120.0° | 117.5° |
| C12 | C13 | H8 | 119.7° | 117.5° |
| C12 | C13 | H9 | 119.7° | 117.5° |
| C13 | C11 | C12 | 58.7° | 60.0° |
| C13 | C11 | C10 | 123.6° | 117.5° |
| C11 | C13 | H8 | 119.7° | 117.5° |
| C11 | C13 | H9 | 119.7° | 117.5° |
| C13 | C11 | C1 | 31.1° | 117.5° |
| C12 | C11 | C10 | 124.4° | 117.5° |
| C11 | C12 | H6 | 120.0° | 117.5° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C12 | C11 | C1 | 66.4° | 117.5° |
| C8 | C9 | C10 | 121.1° | 121.0° |
| C9 | C8 | C7 | 120.5° | 121.0° |
| C9 | C8 | H3 | 119.7° | 119.5° |
| C8 | C9 | H4 | 119.4° | 119.5° |
| C9 | C10 | C11 | 121.5° | 120.2° |
| C9 | C10 | C4 | 118.9° | 119.6° |
| C10 | C9 | H4 | 119.5° | 119.5° |
| C11 | C10 | C4 | 119.5° | 120.2° |
| C10 | C11 | C1 | 93.6° | 115.5° |
| C8 | C7 | C5 | 118.2° | 119.5° |
| C8 | C7 | H2 | 120.9° | 120.2° |
| C7 | C8 | H3 | 119.7° | 119.5° |
| C10 | C4 | C5 | 118.6° | 119.3° |
| C10 | C4 | N3 | 119.9° | 122.0° |
| C7 | C5 | C4 | 122.7° | 119.6° |
| C7 | C5 | C6 | 120.3° | 122.0° |
| C5 | C7 | H2 | 120.9° | 120.3° |
| C5 | C4 | N3 | 121.5° | 118.7° |
| C4 | C5 | C6 | 117.0° | 118.4° |
| C4 | N3 | C2 | 117.6° | 120.2° |
| C5 | C6 | N1 | 122.9° | 118.5° |
| C5 | C6 | H1 | 118.6° | 120.8° |
| N3 | C2 | N1 | 125.3° | 122.7° |
| N3 | C2 | N14 | 121.1° | 118.7° |
| N18 | C19 | C15 | 110.0° | 108.3° |
| C19 | N18 | N17 | 106.0° | 108.4° |
| N18 | C19 | H10 | 125.0° | 125.9° |
| C19 | C15 | N14 | 130.0° | 126.1° |
| C19 | C15 | C16 | 106.3° | 107.8° |
| C15 | C19 | H10 | 125.0° | 125.8° |
| N18 | N17 | C16 | 112.9° | 107.9° |
| N18 | N17 | C20 | 117.8° | 126.0° |
| C6 | N1 | C2 | 115.8° | 121.6° |
| N1 | C6 | H1 | 118.6° | 120.8° |
| N1 | C2 | N14 | 113.6° | 118.7° |
| C2 | N14 | C15 | 128.6° | 120.0° |
| C2 | N14 | H23 | 115.7° | 119.9° |
| N14 | C15 | C16 | 123.8° | 126.1° |
| C15 | N14 | H23 | 115.7° | 120.1° |
| C15 | C16 | N17 | 104.8° | 107.6° |
| C15 | C16 | C26 | 130.7° | 126.2° |
| C24 | C25 | C20 | 112.1° | 109.2° |
| C25 | C24 | O23 | 107.6° | 109.4° |
| C24 | C25 | H14 | 108.8° | 109.5° |
| C24 | C25 | H15 | 108.8° | 109.6° |
| C25 | C24 | H18 | 109.9° | 109.5° |
| C25 | C24 | H19 | 109.9° | 109.5° |
| C25 | C20 | N17 | 112.8° | 109.7° |
| C25 | C20 | C21 | 111.6° | 109.0° |
| C25 | C20 | H11 | 106.4° | 109.6° |
| C20 | C25 | H14 | 108.8° | 109.5° |
| C20 | C25 | H15 | 108.8° | 109.5° |
| C16 | N17 | C20 | 129.2° | 126.1° |
| N17 | C16 | C26 | 124.5° | 126.2° |
| N17 | C20 | C21 | 112.4° | 109.6° |
| N17 | C20 | H11 | 106.9° | 109.5° |
| C24 | O23 | C22 | 112.3° | 114.1° |
| O23 | C24 | H18 | 109.9° | 109.5° |
| O23 | C24 | H19 | 109.9° | 109.5° |
| O23 | C22 | C21 | 112.0° | 109.4° |
| O23 | C22 | H16 | 108.8° | 109.5° |
| O23 | C22 | H17 | 108.8° | 109.5° |
| C16 | C26 | H20 | 109.5° | 109.5° |
| C16 | C26 | H21 | 109.5° | 109.5° |
| C16 | C26 | H22 | 109.4° | 109.5° |
| C20 | C21 | C22 | 109.0° | 109.1° |
| C21 | C20 | H11 | 106.2° | 109.5° |
| C20 | C21 | H12 | 109.6° | 109.5° |
| C20 | C21 | H13 | 109.6° | 109.5° |
| C22 | C21 | H12 | 109.6° | 109.6° |
| C22 | C21 | H13 | 109.6° | 109.5° |
| C21 | C22 | H16 | 108.8° | 109.5° |
| C21 | C22 | H17 | 108.8° | 109.5° |
| H6 | C12 | H7 | 109.5° | 115.6° |
| H8 | C13 | H9 | 109.5° | 115.5° |
| H12 | C21 | H13 | 109.5° | 109.6° |
| H14 | C25 | H15 | 109.5° | 109.6° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H20 | C26 | H22 | 109.5° | 109.4° |
| H21 | C26 | H22 | 109.5° | 109.5° |
| C11 | C1 | N2 | 90.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C11 | H8 | 109.9° | 107.5° |
| C12 | C13 | C11 | H9 | 109.9° | 107.5° |
| C13 | C12 | C11 | H6 | 109.4° | 107.5° |
| C13 | C12 | C11 | H7 | 109.4° | 107.5° |
| C12 | C13 | C11 | C10 | 113.0° | 107.5° |
| C13 | C12 | H6 | H7 | 144.9° | 145.8° |
| C12 | C13 | H8 | H9 | 143.9° | 145.7° |
| C12 | C13 | C11 | C1 | 95.9° | 107.5° |
| C13 | C11 | C10 | C9 | 93.1° | 68.7° |
| C13 | C11 | C10 | C1 | 8.8° | 145.7° |
| C13 | C11 | C10 | C4 | 89.6° | 111.7° |
| C11 | C13 | H8 | H9 | 143.9° | 145.7° |
| C13 | C11 | C1 | N2 | 90.0° | 102.8° |
| C12 | C11 | C10 | C9 | 20.6° | 0.0° |
| C12 | C11 | C10 | C1 | 63.7° | 145.6° |
| C12 | C11 | C10 | C4 | 162.1° | 179.6° |
| C11 | C12 | H6 | H7 | 144.9° | 145.7° |
| C12 | C11 | C1 | N2 | 90.0° | 171.5° |
| C8 | C9 | C10 | H4 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 178.9° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C4 | 1.6° | 0.5° |
| C9 | C8 | C7 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C9 | C10 | C11 | C4 | 177.3° | 179.6° |
| C10 | C9 | C8 | C7 | 0.7° | 0.2° |
| C9 | C10 | C4 | C5 | 1.8° | 0.5° |
| C9 | C10 | C4 | N3 | 180.0° | 179.8° |
| C10 | C9 | C8 | H3 | 179.3° | 179.8° |
| C9 | C10 | C11 | C1 | 84.4° | 145.6° |
| C11 | C10 | C4 | C5 | 179.2° | 180.0° |
| C11 | C10 | C4 | N3 | 2.7° | 0.2° |
| C11 | C10 | C9 | H4 | 1.2° | 0.2° |
| C10 | C11 | C12 | H6 | 138.9° | 145.0° |
| C10 | C11 | C12 | H7 | 2.2° | 0.0° |
| C10 | C11 | C13 | H8 | 3.1° | 0.0° |
| C10 | C11 | C13 | H9 | 137.1° | 145.0° |
| C10 | C11 | C1 | N2 | 90.0° | 42.9° |
| C8 | C7 | C5 | H2 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 0.4° | 0.0° |
| C8 | C7 | C5 | C6 | 179.9° | 179.7° |
| C7 | C8 | C9 | H4 | 179.3° | 180.0° |
| C10 | C4 | C5 | C7 | 1.3° | 0.2° |
| C10 | C4 | C5 | N3 | 178.1° | 179.8° |
| C10 | C4 | C5 | C6 | 179.0° | 180.0° |
| C10 | C4 | N3 | C2 | 179.7° | 179.7° |
| C4 | C10 | C9 | H4 | 178.4° | 179.8° |
| C4 | C10 | C11 | C1 | 98.4° | 34.0° |
| C7 | C5 | C4 | C6 | 179.7° | 179.7° |
| C7 | C5 | C4 | N3 | 179.4° | 180.0° |
| C7 | C5 | C6 | N1 | 178.8° | 179.7° |
| C7 | C5 | C6 | H1 | 1.2° | 0.3° |
| C5 | C7 | C8 | H3 | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 1.6° | 0.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.6° |
| C4 | C5 | C6 | H1 | 179.1° | 180.0° |
| C4 | C5 | C7 | H2 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | N3 | C2 | N1 | 0.7° | 0.0° |
| C4 | N3 | C2 | N14 | 179.7° | 179.7° |
| C5 | C6 | N1 | H1 | 180.0° | 179.4° |
| C5 | C6 | N1 | C2 | 1.8° | 0.6° |
| C6 | C5 | C7 | H2 | 0.1° | 0.3° |
| N3 | C2 | N1 | C6 | 1.0° | 0.3° |
| N3 | C2 | N1 | N14 | 179.1° | 179.7° |
| N3 | C2 | N14 | C15 | 2.8° | 179.8° |
| N3 | C2 | N14 | H23 | 177.2° | 0.3° |
| N18 | C19 | C15 | H10 | 180.0° | 179.9° |
| N18 | C19 | C15 | N14 | 178.9° | 179.9° |
| N18 | C19 | C15 | C16 | 0.0° | 0.2° |
| C19 | N18 | N17 | C16 | 0.6° | 0.0° |
| C19 | N18 | N17 | C20 | 178.0° | 180.0° |
| C15 | C19 | N18 | N17 | 0.4° | 0.1° |
| C19 | C15 | N14 | C2 | 26.3° | 0.3° |
| C19 | C15 | N14 | C16 | 178.8° | 179.7° |
| C19 | C15 | C16 | N17 | 0.3° | 0.2° |
| C19 | C15 | C16 | C26 | 179.2° | 179.7° |
| C19 | C15 | N14 | H23 | 153.7° | 179.8° |
| N18 | N17 | C16 | C15 | 0.5° | 0.1° |
| N18 | N17 | C20 | C25 | 76.0° | 59.6° |
| N18 | N17 | C16 | C20 | 178.4° | 180.0° |
| N18 | N17 | C16 | C26 | 179.5° | 179.8° |
| N18 | N17 | C20 | C21 | 51.2° | 60.0° |
| N17 | N18 | C19 | H10 | 179.7° | 180.0° |
| N18 | N17 | C20 | H11 | 167.3° | 179.8° |
| C6 | N1 | C2 | N14 | 178.1° | 180.0° |
| N1 | C2 | N14 | C15 | 178.1° | 0.1° |
| C2 | N1 | C6 | H1 | 178.2° | 180.0° |
| N1 | C2 | N14 | H23 | 1.9° | 180.0° |
| C2 | N14 | C15 | H23 | 180.0° | 179.9° |
| C2 | N14 | C15 | C16 | 155.0° | 179.9° |
| N14 | C15 | C16 | N17 | 179.3° | 179.9° |
| N14 | C15 | C16 | C26 | 1.8° | 0.0° |
| N14 | C15 | C19 | H10 | 1.1° | 0.1° |
| C15 | C16 | N17 | C26 | 179.0° | 179.9° |
| C15 | C16 | N17 | C20 | 177.8° | 179.9° |
| C16 | C15 | C19 | H10 | 180.0° | 179.9° |
| C15 | C16 | C26 | H20 | 90.7° | 89.9° |
| C15 | C16 | C26 | H21 | 149.3° | 150.1° |
| C15 | C16 | C26 | H22 | 29.3° | 30.1° |
| C16 | C15 | N14 | H23 | 25.1° | 0.0° |
| C24 | C25 | C20 | H14 | 120.4° | 119.9° |
| C24 | C25 | C20 | H15 | 120.4° | 120.0° |
| C24 | C25 | C20 | N17 | 179.5° | 176.9° |
| C25 | C24 | O23 | H18 | 119.7° | 120.0° |
| C25 | C24 | O23 | H19 | 119.7° | 120.0° |
| C25 | C24 | O23 | C22 | 62.9° | 61.1° |
| C24 | C25 | C20 | C21 | 51.9° | 57.0° |
| C24 | C25 | C20 | H11 | 63.6° | 62.8° |
| C24 | C25 | H14 | H15 | 118.8° | 120.2° |
| C25 | C24 | H18 | H19 | 120.9° | 120.1° |
| C25 | C20 | N17 | C16 | 105.7° | 120.4° |
| C25 | C20 | N17 | C21 | 127.2° | 119.6° |
| C25 | C20 | N17 | H11 | 116.6° | 120.3° |
| C20 | C25 | C24 | O23 | 57.3° | 57.6° |
| C25 | C20 | C21 | H11 | 115.6° | 119.9° |
| C25 | C20 | C21 | C22 | 48.6° | 57.0° |
| C25 | C20 | C21 | H12 | 71.3° | 62.9° |
| C25 | C20 | C21 | H13 | 168.6° | 176.8° |
| C20 | C25 | H14 | H15 | 118.8° | 120.1° |
| C20 | C25 | C24 | H18 | 62.4° | 62.3° |
| C20 | C25 | C24 | H19 | 177.0° | 177.6° |
| C16 | N17 | C20 | C21 | 127.1° | 120.0° |
| C16 | N17 | C20 | H11 | 10.9° | 0.2° |
| N17 | C16 | C26 | H20 | 90.6° | 90.0° |
| N17 | C16 | C26 | H21 | 29.4° | 30.0° |
| N17 | C16 | C26 | H22 | 149.4° | 150.0° |
| C20 | N17 | C16 | C26 | 1.2° | 0.2° |
| N17 | C20 | C21 | H11 | 116.6° | 120.1° |
| N17 | C20 | C21 | C22 | 176.5° | 177.0° |
| N17 | C20 | C21 | H12 | 56.6° | 57.1° |
| N17 | C20 | C21 | H13 | 63.6° | 63.2° |
| N17 | C20 | C25 | H14 | 59.1° | 63.2° |
| N17 | C20 | C25 | H15 | 60.1° | 57.0° |
| C24 | O23 | C22 | C21 | 63.7° | 61.2° |
| O23 | C24 | C25 | H14 | 63.0° | 177.5° |
| O23 | C24 | C25 | H15 | 177.7° | 62.3° |
| C24 | O23 | C22 | H16 | 56.7° | 178.9° |
| C24 | O23 | C22 | H17 | 175.9° | 58.9° |
| O23 | C24 | H18 | H19 | 120.8° | 120.0° |
| O23 | C22 | C21 | C20 | 53.8° | 57.6° |
| O23 | C22 | C21 | H16 | 120.4° | 120.0° |
| O23 | C22 | C21 | H17 | 120.4° | 120.0° |
| O23 | C22 | C21 | H12 | 66.1° | 62.2° |
| O23 | C22 | C21 | H13 | 173.7° | 177.5° |
| O23 | C22 | H16 | H17 | 118.9° | 120.0° |
| C22 | O23 | C24 | H18 | 56.9° | 58.8° |
| C22 | O23 | C24 | H19 | 177.4° | 178.8° |
| C16 | C26 | H20 | H21 | 120.0° | 120.0° |
| C16 | C26 | H20 | H22 | 120.0° | 120.0° |
| C16 | C26 | H21 | H22 | 120.0° | 120.0° |
| C20 | C21 | C22 | H12 | 119.9° | 119.9° |
| C20 | C21 | C22 | H13 | 119.9° | 119.8° |
| C20 | C21 | H12 | H13 | 120.2° | 120.1° |
| C21 | C20 | C25 | H14 | 68.5° | 176.9° |
| C21 | C20 | C25 | H15 | 172.3° | 63.0° |
| C20 | C21 | C22 | H16 | 66.6° | 177.6° |
| C20 | C21 | C22 | H17 | 174.2° | 62.4° |
| C22 | C21 | C20 | H11 | 66.9° | 62.9° |
| C22 | C21 | H12 | H13 | 120.2° | 120.2° |
| C21 | C22 | H16 | H17 | 118.8° | 120.0° |
| H2 | C7 | C8 | H3 | 0.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
| H6 | C12 | C13 | H8 | 140.8° | 145.0° |
| H6 | C12 | C13 | H9 | 0.5° | 0.1° |
| H6 | C12 | C11 | C1 | 143.5° | 0.0° |
| H7 | C12 | C13 | H8 | 0.5° | 0.1° |
| H7 | C12 | C13 | H9 | 140.7° | 145.1° |
| H7 | C12 | C11 | C1 | 75.3° | 145.0° |
| H8 | C13 | C11 | C1 | 14.0° | 145.0° |
| H9 | C13 | C11 | C1 | 154.2° | 0.0° |
| H11 | C20 | C21 | H12 | 173.1° | 177.2° |
| H11 | C20 | C21 | H13 | 53.0° | 57.0° |
| H11 | C20 | C25 | H14 | 176.0° | 57.1° |
| H11 | C20 | C25 | H15 | 56.8° | 177.2° |
| H12 | C21 | C22 | H16 | 173.5° | 57.7° |
| H12 | C21 | C22 | H17 | 54.3° | 177.7° |
| H13 | C21 | C22 | H16 | 53.4° | 62.6° |
| H13 | C21 | C22 | H17 | 65.9° | 57.4° |
| H14 | C25 | C24 | H18 | 177.2° | 57.5° |
| H14 | C25 | C24 | H19 | 56.7° | 62.5° |
| H15 | C25 | C24 | H18 | 58.0° | 177.7° |
| H15 | C25 | C24 | H19 | 62.6° | 57.7° |
| H20 | C26 | H21 | H22 | 120.0° | 120.0° |
