1B6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | C14 | sing | 1.53Å | 1.51Å | |
| C22 | N19 | sing | 1.46Å | 1.49Å | |
| C25 | C20 | sing | 1.51Å | 1.50Å | |
| C14 | N12 | sing | 1.46Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| N12 | C11 | sing | 1.35Å | 1.35Å | |
| C20 | N19 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| C11 | C7 | sing | 1.47Å | 1.49Å | |
| N4 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C3 | sing | 1.48Å | 1.49Å | |
| C10 | N17 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | N17 | doub | 1.31Å | 1.29Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.48Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | N9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 113.2° | 109.1° |
| C24 | C23 | C22 | 113.0° | 109.7° |
| C24 | C23 | H17 | 108.6° | 109.4° |
| C24 | C23 | H18 | 108.6° | 109.4° |
| C23 | C24 | H19 | 108.5° | 109.5° |
| C23 | C24 | H20 | 108.5° | 109.5° |
| C24 | C25 | C20 | 107.8° | 108.0° |
| C25 | C24 | H19 | 108.5° | 109.9° |
| C25 | C24 | H20 | 108.5° | 109.5° |
| C24 | C25 | H21 | 109.9° | 109.8° |
| C24 | C25 | H22 | 109.9° | 109.7° |
| C16 | C14 | C21 | 110.1° | 109.5° |
| C16 | C14 | N12 | 115.2° | 109.4° |
| C16 | C14 | C15 | 106.5° | 109.5° |
| C14 | C16 | H8 | 109.5° | 109.5° |
| C14 | C16 | H9 | 109.5° | 109.5° |
| C14 | C16 | H10 | 109.5° | 109.5° |
| C23 | C22 | N19 | 112.9° | 108.7° |
| C23 | C22 | H15 | 108.6° | 109.5° |
| C23 | C22 | H16 | 108.6° | 109.7° |
| C22 | C23 | H17 | 108.6° | 109.4° |
| C22 | C23 | H18 | 108.6° | 109.4° |
| C21 | C14 | N12 | 107.1° | 109.5° |
| C21 | C14 | C15 | 107.6° | 109.5° |
| C14 | C21 | H12 | 109.5° | 109.5° |
| C14 | C21 | H13 | 109.5° | 109.5° |
| C14 | C21 | H14 | 109.4° | 109.5° |
| C22 | N19 | C20 | 124.4° | 124.3° |
| C22 | N19 | C18 | 128.0° | 128.3° |
| N19 | C22 | H15 | 108.6° | 109.6° |
| N19 | C22 | H16 | 108.6° | 109.6° |
| C25 | C20 | N19 | 123.4° | 124.3° |
| C25 | C20 | C10 | 129.4° | 128.7° |
| C20 | C25 | H21 | 109.9° | 110.0° |
| C20 | C25 | H22 | 109.9° | 109.6° |
| N12 | C14 | C15 | 110.1° | 109.5° |
| C14 | N12 | C11 | 126.6° | 120.0° |
| C14 | N12 | H4 | 116.7° | 120.0° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| N12 | C11 | O13 | 126.2° | 120.0° |
| N12 | C11 | C7 | 115.9° | 120.0° |
| C11 | N12 | H4 | 116.7° | 120.0° |
| N19 | C20 | C10 | 107.2° | 107.0° |
| C20 | N19 | C18 | 107.6° | 107.4° |
| C20 | C10 | C3 | 127.8° | 126.3° |
| C20 | C10 | N17 | 106.1° | 107.4° |
| N19 | C18 | N17 | 107.8° | 108.9° |
| N19 | C18 | H11 | 126.2° | 125.5° |
| O13 | C11 | C7 | 117.5° | 120.0° |
| C11 | C7 | C5 | 126.1° | 126.7° |
| C11 | C7 | C8 | 126.2° | 126.8° |
| C5 | N4 | C3 | 120.7° | 119.6° |
| N4 | C5 | C7 | 135.0° | 133.9° |
| N4 | C5 | C6 | 119.3° | 120.3° |
| N4 | C3 | C10 | 122.1° | 120.0° |
| N4 | C3 | C2 | 119.1° | 120.1° |
| C3 | C10 | N17 | 126.1° | 126.3° |
| C10 | C3 | C2 | 118.8° | 120.0° |
| C10 | N17 | C18 | 111.3° | 109.3° |
| N17 | C18 | H11 | 126.1° | 125.6° |
| C5 | C7 | C8 | 107.5° | 106.5° |
| C7 | C5 | C6 | 105.7° | 105.8° |
| C7 | C8 | N9 | 108.7° | 109.8° |
| C7 | C8 | H2 | 125.6° | 125.1° |
| C5 | C6 | N9 | 106.2° | 107.4° |
| C5 | C6 | N1 | 120.4° | 119.5° |
| C3 | C2 | N1 | 119.4° | 120.5° |
| C3 | C2 | H1 | 120.3° | 119.8° |
| C8 | N9 | C6 | 111.9° | 110.5° |
| N9 | C8 | H2 | 125.6° | 125.1° |
| C8 | N9 | H3 | 124.0° | 124.8° |
| N9 | C6 | N1 | 133.5° | 133.1° |
| C6 | N9 | H3 | 124.1° | 124.8° |
| C6 | N1 | C2 | 121.1° | 120.1° |
| N1 | C2 | H1 | 120.3° | 119.8° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.4° |
| H12 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.6° |
| H17 | C23 | H18 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H19 | 120.6° | 120.0° |
| C23 | C24 | C25 | H20 | 120.6° | 119.8° |
| C24 | C23 | C22 | H17 | 120.6° | 120.1° |
| C24 | C23 | C22 | H18 | 120.5° | 120.1° |
| C24 | C23 | C22 | N19 | 29.5° | 50.8° |
| C23 | C24 | C25 | C20 | 53.1° | 48.9° |
| C24 | C23 | C22 | H15 | 150.0° | 69.0° |
| C24 | C23 | C22 | H16 | 91.0° | 170.6° |
| C24 | C23 | H17 | H18 | 118.4° | 119.8° |
| C23 | C24 | H19 | H20 | 118.3° | 120.0° |
| C23 | C24 | C25 | H21 | 172.8° | 71.1° |
| C23 | C24 | C25 | H22 | 66.7° | 168.2° |
| C25 | C24 | C23 | C22 | 56.6° | 70.0° |
| C24 | C25 | C20 | H21 | 119.7° | 119.8° |
| C24 | C25 | C20 | H22 | 119.7° | 119.4° |
| C24 | C25 | C20 | N19 | 27.0° | 15.8° |
| C24 | C25 | C20 | C10 | 154.8° | 163.7° |
| C25 | C24 | C23 | H17 | 63.9° | 169.9° |
| C25 | C24 | C23 | H18 | 177.1° | 50.1° |
| C25 | C24 | H19 | H20 | 118.3° | 120.2° |
| C24 | C25 | H21 | H22 | 120.8° | 120.6° |
| C16 | C14 | C21 | N12 | 125.9° | 120.0° |
| C16 | C14 | C21 | C15 | 115.7° | 120.0° |
| C16 | C14 | N12 | C15 | 120.4° | 120.0° |
| C16 | C14 | N12 | C11 | 57.1° | 180.0° |
| C16 | C14 | N12 | H4 | 122.9° | 0.0° |
| C16 | C14 | C15 | H5 | 180.0° | 60.0° |
| C16 | C14 | C15 | H6 | 60.0° | 60.0° |
| C16 | C14 | C15 | H7 | 60.0° | 180.0° |
| C14 | C16 | H8 | H9 | 120.0° | 120.0° |
| C14 | C16 | H8 | H10 | 120.0° | 120.0° |
| C14 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | C14 | C21 | H12 | 180.0° | 180.0° |
| C16 | C14 | C21 | H13 | 60.0° | 60.1° |
| C16 | C14 | C21 | H14 | 60.0° | 60.0° |
| C23 | C22 | N19 | H15 | 120.5° | 119.7° |
| C23 | C22 | N19 | H16 | 120.5° | 119.9° |
| C23 | C22 | N19 | C20 | 3.4° | 17.0° |
| C23 | C22 | N19 | C18 | 178.8° | 162.7° |
| C23 | C22 | H15 | H16 | 118.4° | 120.5° |
| C22 | C23 | H17 | H18 | 118.4° | 119.9° |
| C22 | C23 | C24 | H19 | 63.9° | 50.2° |
| C22 | C23 | C24 | H20 | 177.2° | 170.2° |
| C21 | C14 | N12 | C15 | 116.7° | 120.0° |
| C21 | C14 | N12 | C11 | 180.0° | 60.1° |
| C21 | C14 | N12 | H4 | 0.0° | 120.0° |
| C21 | C14 | C15 | H5 | 61.9° | 180.0° |
| C21 | C14 | C15 | H6 | 178.0° | 60.0° |
| C21 | C14 | C15 | H7 | 58.0° | 60.0° |
| C21 | C14 | C16 | H8 | 180.0° | 60.0° |
| C21 | C14 | C16 | H9 | 60.0° | 60.0° |
| C21 | C14 | C16 | H10 | 60.0° | 180.0° |
| C14 | C21 | H12 | H13 | 120.0° | 120.0° |
| C14 | C21 | H12 | H14 | 120.0° | 120.0° |
| C14 | C21 | H13 | H14 | 120.0° | 120.1° |
| C22 | N19 | C20 | C25 | 2.9° | 0.4° |
| C22 | N19 | C20 | C18 | 178.2° | 179.7° |
| C22 | N19 | C20 | C10 | 178.5° | 180.0° |
| C22 | N19 | C18 | N17 | 177.8° | 179.8° |
| C22 | N19 | C18 | H11 | 2.2° | 0.1° |
| N19 | C22 | H15 | H16 | 118.4° | 120.4° |
| N19 | C22 | C23 | H17 | 91.0° | 170.9° |
| N19 | C22 | C23 | H18 | 150.0° | 69.3° |
| C25 | C20 | N19 | C10 | 178.6° | 179.6° |
| C25 | C20 | N19 | C18 | 178.9° | 179.9° |
| C25 | C20 | C10 | C3 | 1.3° | 0.4° |
| C25 | C20 | C10 | N17 | 179.1° | 179.9° |
| C20 | C25 | C24 | H19 | 67.5° | 71.1° |
| C20 | C25 | C24 | H20 | 173.6° | 168.6° |
| C20 | C25 | H21 | H22 | 120.8° | 120.6° |
| C14 | N12 | C11 | H4 | 180.0° | 180.0° |
| C14 | N12 | C11 | O13 | 3.7° | 0.1° |
| C14 | N12 | C11 | C7 | 176.1° | 180.0° |
| N12 | C14 | C15 | H5 | 54.5° | 60.0° |
| N12 | C14 | C15 | H6 | 65.5° | 180.0° |
| N12 | C14 | C15 | H7 | 174.5° | 60.0° |
| N12 | C14 | C16 | H8 | 58.8° | 60.0° |
| N12 | C14 | C16 | H9 | 61.3° | 180.0° |
| N12 | C14 | C16 | H10 | 178.8° | 60.0° |
| N12 | C14 | C21 | H12 | 54.1° | 60.0° |
| N12 | C14 | C21 | H13 | 174.0° | 180.0° |
| N12 | C14 | C21 | H14 | 65.9° | 60.0° |
| C15 | C14 | N12 | C11 | 63.3° | 60.0° |
| C15 | C14 | N12 | H4 | 116.7° | 120.0° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C14 | C16 | H8 | 63.6° | 180.0° |
| C15 | C14 | C16 | H9 | 176.3° | 60.0° |
| C15 | C14 | C16 | H10 | 56.4° | 60.0° |
| C15 | C14 | C21 | H12 | 64.3° | 60.0° |
| C15 | C14 | C21 | H13 | 55.6° | 60.0° |
| C15 | C14 | C21 | H14 | 175.7° | 180.0° |
| N12 | C11 | O13 | C7 | 172.3° | 179.9° |
| N12 | C11 | C7 | C5 | 2.2° | 180.0° |
| N12 | C11 | C7 | C8 | 175.8° | 0.1° |
| N19 | C20 | C10 | C3 | 179.7° | 179.9° |
| N19 | C20 | C10 | N17 | 0.7° | 0.3° |
| C20 | N19 | C18 | N17 | 0.3° | 0.1° |
| C20 | N19 | C18 | H11 | 179.7° | 179.9° |
| C20 | N19 | C22 | H15 | 123.9° | 102.7° |
| C20 | N19 | C22 | H16 | 117.1° | 136.9° |
| N19 | C20 | C25 | H21 | 146.7° | 104.0° |
| N19 | C20 | C25 | H22 | 92.7° | 135.3° |
| C10 | C20 | N19 | C18 | 0.3° | 0.3° |
| C20 | C10 | C3 | N4 | 11.5° | 25.3° |
| C20 | C10 | C3 | N17 | 179.5° | 179.7° |
| C20 | C10 | N17 | C18 | 0.9° | 0.2° |
| C20 | C10 | C3 | C2 | 169.0° | 154.8° |
| C10 | C20 | C25 | H21 | 35.1° | 76.5° |
| C10 | C20 | C25 | H22 | 85.5° | 44.3° |
| N19 | C18 | N17 | C10 | 0.7° | 0.1° |
| N19 | C18 | N17 | H11 | 180.0° | 180.0° |
| C18 | N19 | C22 | H15 | 58.3° | 77.6° |
| C18 | N19 | C22 | H16 | 60.7° | 42.8° |
| O13 | C11 | C7 | C5 | 170.9° | 0.1° |
| O13 | C11 | C7 | C8 | 2.7° | 180.0° |
| O13 | C11 | N12 | H4 | 176.3° | 180.0° |
| C11 | C7 | C5 | N4 | 4.9° | 0.0° |
| C11 | C7 | C5 | C8 | 174.6° | 180.0° |
| C11 | C7 | C5 | C6 | 175.6° | 180.0° |
| C11 | C7 | C8 | N9 | 176.1° | 180.0° |
| C11 | C7 | C8 | H2 | 3.9° | 0.1° |
| C7 | C11 | N12 | H4 | 3.9° | 0.1° |
| C5 | N4 | C3 | C10 | 179.0° | 179.9° |
| N4 | C5 | C7 | C6 | 179.5° | 180.0° |
| N4 | C5 | C7 | C8 | 179.5° | 180.0° |
| C5 | N4 | C3 | C2 | 0.5° | 0.0° |
| N4 | C5 | C6 | N9 | 179.7° | 180.0° |
| N4 | C5 | C6 | N1 | 1.2° | 0.0° |
| N4 | C3 | C10 | C2 | 179.5° | 179.9° |
| N4 | C3 | C10 | N17 | 169.0° | 155.0° |
| C3 | N4 | C5 | C7 | 179.7° | 180.0° |
| C3 | N4 | C5 | C6 | 0.8° | 0.0° |
| N4 | C3 | C2 | N1 | 0.5° | 0.0° |
| N4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C10 | N17 | C18 | 179.5° | 180.0° |
| C10 | C3 | C2 | N1 | 179.0° | 179.9° |
| C10 | C3 | C2 | H1 | 1.0° | 0.1° |
| N17 | C10 | C3 | C2 | 10.5° | 24.9° |
| C10 | N17 | C18 | H11 | 179.3° | 179.9° |
| C5 | C7 | C8 | N9 | 1.5° | 0.0° |
| C7 | C5 | C6 | N9 | 0.1° | 0.1° |
| C7 | C5 | C6 | N1 | 179.2° | 180.0° |
| C5 | C7 | C8 | H2 | 178.5° | 180.0° |
| C8 | C7 | C5 | C6 | 1.0° | 0.1° |
| C7 | C8 | N9 | H2 | 180.0° | 180.0° |
| C7 | C8 | N9 | C6 | 1.5° | 0.0° |
| C7 | C8 | N9 | H3 | 178.5° | 179.9° |
| C5 | C6 | N9 | C8 | 0.8° | 0.0° |
| C5 | C6 | N9 | N1 | 179.0° | 179.9° |
| C5 | C6 | N1 | C2 | 1.2° | 0.0° |
| C5 | C6 | N9 | H3 | 179.2° | 180.0° |
| C3 | C2 | N1 | C6 | 0.9° | 0.0° |
| C3 | C2 | N1 | H1 | 180.0° | 180.0° |
| C8 | N9 | C6 | H3 | 180.0° | 179.9° |
| C8 | N9 | C6 | N1 | 178.1° | 180.0° |
| N9 | C6 | N1 | C2 | 179.9° | 179.9° |
| C6 | N9 | C8 | H2 | 178.5° | 180.0° |
| C6 | N1 | C2 | H1 | 179.2° | 180.0° |
| N1 | C6 | N9 | H3 | 1.8° | 0.1° |
| H2 | C8 | N9 | H3 | 1.5° | 0.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C16 | H9 | H10 | 119.9° | 120.0° |
| H12 | C21 | H13 | H14 | 120.0° | 119.9° |
| H15 | C22 | C23 | H17 | 29.5° | 51.1° |
| H15 | C22 | C23 | H18 | 89.5° | 170.9° |
| H16 | C22 | C23 | H17 | 148.4° | 69.3° |
| H16 | C22 | C23 | H18 | 29.5° | 50.6° |
| H17 | C23 | C24 | H19 | 175.5° | 69.9° |
| H17 | C23 | C24 | H20 | 56.7° | 50.1° |
| H18 | C23 | C24 | H19 | 56.6° | 170.3° |
| H18 | C23 | C24 | H20 | 62.3° | 69.7° |
| H19 | C24 | C25 | H21 | 52.2° | 168.9° |
| H19 | C24 | C25 | H22 | 172.8° | 48.3° |
| H20 | C24 | C25 | H21 | 66.6° | 48.7° |
| H20 | C24 | C25 | H22 | 53.9° | 72.0° |
