ICW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.51Å | 1.50Å | |
| C1 | N6 | sing | 1.36Å | 1.42Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C3 | C25 | sing | 1.51Å | 1.46Å | |
| N6 | C7 | sing | 1.37Å | 1.45Å | Aromatic |
| N6 | N10 | sing | 1.40Å | 1.33Å | Aromatic |
| C7 | N8 | doub | 1.33Å | 1.36Å | Aromatic |
| N8 | C9 | sing | 1.33Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | N14 | sing | 1.35Å | 1.44Å | Aromatic |
| C13 | N17 | doub | 1.30Å | 1.36Å | Aromatic |
| N14 | C15 | sing | 1.37Å | 1.42Å | Aromatic |
| N14 | C18 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.36Å | 1.45Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.46Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | C27 | sing | 1.53Å | 1.49Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C5 | 122.9° | 120.5° |
| C4 | C1 | N6 | 115.8° | 119.1° |
| C1 | C4 | C3 | 118.5° | 119.2° |
| C1 | C4 | H17 | 120.8° | 120.4° |
| C5 | C1 | N6 | 121.3° | 120.5° |
| C1 | C5 | H18 | 109.5° | 109.5° |
| C1 | C5 | H19 | 109.5° | 109.5° |
| C1 | C5 | H20 | 109.4° | 109.5° |
| C1 | N6 | C7 | 121.3° | 120.3° |
| C1 | N6 | N10 | 129.4° | 133.4° |
| C3 | N2 | C7 | 115.3° | 120.9° |
| N2 | C3 | C4 | 126.7° | 120.3° |
| N2 | C3 | C25 | 118.5° | 119.8° |
| N2 | C7 | N6 | 122.2° | 120.3° |
| N2 | C7 | N8 | 131.3° | 132.5° |
| C4 | C3 | C25 | 114.7° | 119.8° |
| C3 | C4 | H17 | 120.7° | 120.4° |
| C3 | C25 | C26 | 113.0° | 117.5° |
| C3 | C25 | C27 | 126.1° | 117.5° |
| C3 | C25 | H12 | 115.3° | 115.6° |
| C7 | N6 | N10 | 109.2° | 106.4° |
| N6 | C7 | N8 | 106.3° | 107.2° |
| N6 | N10 | C9 | 107.1° | 107.0° |
| C7 | N8 | C9 | 106.9° | 109.7° |
| N8 | C9 | N10 | 110.5° | 109.7° |
| N8 | C9 | C11 | 124.1° | 125.2° |
| N10 | C9 | C11 | 125.4° | 125.2° |
| C9 | C11 | C12 | 111.8° | 109.5° |
| C9 | C11 | H1 | 108.9° | 109.5° |
| C9 | C11 | H2 | 108.9° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C12 | C11 | H1 | 108.9° | 109.4° |
| C12 | C11 | H2 | 108.9° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.4° |
| C11 | C12 | H22 | 108.9° | 109.5° |
| C12 | C13 | N14 | 123.4° | 125.5° |
| C12 | C13 | N17 | 125.6° | 125.5° |
| C13 | C12 | H21 | 108.9° | 109.5° |
| C13 | C12 | H22 | 108.9° | 109.5° |
| N14 | C13 | N17 | 110.9° | 109.0° |
| C13 | N14 | C15 | 107.1° | 107.4° |
| C13 | N14 | C18 | 123.8° | 126.3° |
| C13 | N17 | C16 | 106.2° | 109.2° |
| C15 | N14 | C18 | 129.1° | 126.3° |
| N14 | C15 | C16 | 105.2° | 106.7° |
| N14 | C15 | H3 | 127.4° | 126.6° |
| N14 | C18 | H4 | 109.5° | 109.5° |
| N14 | C18 | H5 | 109.5° | 109.4° |
| N14 | C18 | H6 | 109.5° | 109.5° |
| C15 | C16 | N17 | 110.4° | 107.7° |
| C15 | C16 | C19 | 128.5° | 126.1° |
| C16 | C15 | H3 | 127.4° | 126.7° |
| N17 | C16 | C19 | 120.9° | 126.2° |
| C16 | C19 | C20 | 122.7° | 120.1° |
| C16 | C19 | C24 | 122.6° | 120.2° |
| C20 | C19 | C24 | 114.7° | 119.7° |
| C19 | C20 | C21 | 125.4° | 119.9° |
| C19 | C20 | H7 | 117.3° | 120.1° |
| C19 | C24 | C23 | 119.7° | 119.9° |
| C19 | C24 | H11 | 120.2° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.2° |
| C21 | C20 | H7 | 117.3° | 120.1° |
| C20 | C21 | H8 | 120.3° | 119.9° |
| C21 | C22 | C23 | 116.0° | 120.2° |
| C22 | C21 | H8 | 120.3° | 119.9° |
| C21 | C22 | H9 | 122.0° | 119.9° |
| C22 | C23 | C24 | 124.8° | 120.2° |
| C23 | C22 | H9 | 122.0° | 119.9° |
| C22 | C23 | H10 | 117.6° | 119.9° |
| C24 | C23 | H10 | 117.6° | 120.0° |
| C23 | C24 | H11 | 120.1° | 120.1° |
| C26 | C25 | C27 | 60.1° | 60.0° |
| C25 | C26 | C27 | 59.7° | 60.0° |
| C26 | C25 | H12 | 114.6° | 117.5° |
| C25 | C26 | H13 | 120.1° | 117.5° |
| C25 | C26 | H14 | 120.0° | 117.5° |
| C25 | C27 | C26 | 60.2° | 60.0° |
| C27 | C25 | H12 | 114.7° | 117.5° |
| C25 | C27 | H15 | 120.0° | 117.5° |
| C25 | C27 | H16 | 120.0° | 117.5° |
| C27 | C26 | H13 | 120.0° | 117.5° |
| C27 | C26 | H14 | 120.1° | 117.5° |
| C26 | C27 | H15 | 120.0° | 117.5° |
| C26 | C27 | H16 | 120.0° | 117.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H4 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.4° | 109.5° |
| H13 | C26 | H14 | 109.4° | 115.6° |
| H15 | C27 | H16 | 109.5° | 115.6° |
| H18 | C5 | H19 | 109.5° | 109.4° |
| H18 | C5 | H20 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C5 | N6 | 179.2° | 179.8° |
| C1 | C4 | C3 | N2 | 2.3° | 0.5° |
| C1 | C4 | C3 | H17 | 180.0° | 179.9° |
| C1 | C4 | C3 | C25 | 179.2° | 180.0° |
| C4 | C1 | N6 | C7 | 2.9° | 0.0° |
| C4 | C1 | N6 | N10 | 172.7° | 180.0° |
| C4 | C1 | C5 | H18 | 89.5° | 0.1° |
| C4 | C1 | C5 | H19 | 150.4° | 120.0° |
| C4 | C1 | C5 | H20 | 30.4° | 120.0° |
| C5 | C1 | C4 | C3 | 177.8° | 180.0° |
| C5 | C1 | N6 | C7 | 176.3° | 179.7° |
| C5 | C1 | N6 | N10 | 8.1° | 0.2° |
| C5 | C1 | C4 | H17 | 2.2° | 0.1° |
| C1 | C5 | H18 | H19 | 120.0° | 120.0° |
| C1 | C5 | H18 | H20 | 120.0° | 120.1° |
| C1 | C5 | H19 | H20 | 120.0° | 120.0° |
| C1 | N6 | C7 | N2 | 1.0° | 0.0° |
| N6 | C1 | C4 | C3 | 1.4° | 0.2° |
| C1 | N6 | C7 | N10 | 176.4° | 180.0° |
| C1 | N6 | C7 | N8 | 176.5° | 179.8° |
| C1 | N6 | N10 | C9 | 174.8° | 179.9° |
| N6 | C1 | C4 | H17 | 178.6° | 179.7° |
| N6 | C1 | C5 | H18 | 89.6° | 179.7° |
| N6 | C1 | C5 | H19 | 30.4° | 59.7° |
| N6 | C1 | C5 | H20 | 150.4° | 60.2° |
| N2 | C3 | C4 | C25 | 178.5° | 179.5° |
| C3 | N2 | C7 | N6 | 2.5° | 0.3° |
| C3 | N2 | C7 | N8 | 171.8° | 180.0° |
| N2 | C3 | C25 | C26 | 23.0° | 5.0° |
| N2 | C3 | C25 | C27 | 45.9° | 63.6° |
| N2 | C3 | C25 | H12 | 157.6° | 150.7° |
| N2 | C3 | C4 | H17 | 177.7° | 179.4° |
| C7 | N2 | C3 | C4 | 4.2° | 0.5° |
| C7 | N2 | C3 | C25 | 177.3° | 179.9° |
| N2 | C7 | N6 | N8 | 175.6° | 179.8° |
| N2 | C7 | N6 | N10 | 175.4° | 180.0° |
| N2 | C7 | N8 | C9 | 173.6° | 180.0° |
| C4 | C3 | C25 | C26 | 158.4° | 175.5° |
| C4 | C3 | C25 | C27 | 132.8° | 115.9° |
| C4 | C3 | C25 | H12 | 23.8° | 29.8° |
| C3 | C25 | C26 | C27 | 119.6° | 107.5° |
| C3 | C25 | C26 | H12 | 134.9° | 145.0° |
| C3 | C25 | C27 | H12 | 156.7° | 145.0° |
| C3 | C25 | C26 | H13 | 131.0° | 145.1° |
| C3 | C25 | C26 | H14 | 10.1° | 0.0° |
| C3 | C25 | C27 | H15 | 11.5° | 0.1° |
| C3 | C25 | C27 | H16 | 152.5° | 145.0° |
| C25 | C3 | C4 | H17 | 0.8° | 0.1° |
| N6 | C7 | N8 | C9 | 1.5° | 0.2° |
| C7 | N6 | N10 | C9 | 1.2° | 0.1° |
| N10 | N6 | C7 | N8 | 0.2° | 0.2° |
| N6 | N10 | C9 | N8 | 2.2° | 0.1° |
| N6 | N10 | C9 | C11 | 179.6° | 179.9° |
| C7 | N8 | C9 | N10 | 2.3° | 0.2° |
| C7 | N8 | C9 | C11 | 179.5° | 180.0° |
| N8 | C9 | N10 | C11 | 178.2° | 179.8° |
| N8 | C9 | C11 | C12 | 77.1° | 90.0° |
| N8 | C9 | C11 | H1 | 43.3° | 150.0° |
| N8 | C9 | C11 | H2 | 162.5° | 30.0° |
| N10 | C9 | C11 | C12 | 100.9° | 90.2° |
| N10 | C9 | C11 | H1 | 138.7° | 29.8° |
| N10 | C9 | C11 | H2 | 19.5° | 149.8° |
| C9 | C11 | C12 | H1 | 120.4° | 120.0° |
| C9 | C11 | C12 | H2 | 120.3° | 120.1° |
| C9 | C11 | C12 | C13 | 170.6° | 180.0° |
| C9 | C11 | H1 | H2 | 118.9° | 120.1° |
| C9 | C11 | C12 | H21 | 50.3° | 60.0° |
| C9 | C11 | C12 | H22 | 69.0° | 60.0° |
| C11 | C12 | C13 | H21 | 120.4° | 120.0° |
| C11 | C12 | C13 | H22 | 120.3° | 120.0° |
| C11 | C12 | C13 | N14 | 119.3° | 89.9° |
| C11 | C12 | C13 | N17 | 60.8° | 90.3° |
| C12 | C11 | H1 | H2 | 118.9° | 120.0° |
| C11 | C12 | H21 | H22 | 119.0° | 120.0° |
| C12 | C13 | N14 | N17 | 179.9° | 179.8° |
| C12 | C13 | N14 | C15 | 176.5° | 179.8° |
| C12 | C13 | N14 | C18 | 2.7° | 0.3° |
| C12 | C13 | N17 | C16 | 178.5° | 179.7° |
| C13 | C12 | C11 | H1 | 69.0° | 60.0° |
| C13 | C12 | C11 | H2 | 50.3° | 59.9° |
| C13 | C12 | H21 | H22 | 119.0° | 120.0° |
| C13 | N14 | C15 | C18 | 179.1° | 180.0° |
| C13 | N14 | C15 | C16 | 4.0° | 0.0° |
| N14 | C13 | N17 | C16 | 1.6° | 0.1° |
| C13 | N14 | C15 | H3 | 176.0° | 179.9° |
| C13 | N14 | C18 | H4 | 180.0° | 89.9° |
| C13 | N14 | C18 | H5 | 60.0° | 150.0° |
| C13 | N14 | C18 | H6 | 60.0° | 30.0° |
| N14 | C13 | C12 | H21 | 1.0° | 30.0° |
| N14 | C13 | C12 | H22 | 120.3° | 150.0° |
| N17 | C13 | N14 | C15 | 3.7° | 0.0° |
| N17 | C13 | N14 | C18 | 177.2° | 180.0° |
| C13 | N17 | C16 | C15 | 1.0° | 0.1° |
| C13 | N17 | C16 | C19 | 177.5° | 180.0° |
| N17 | C13 | C12 | H21 | 178.8° | 149.7° |
| N17 | C13 | C12 | H22 | 59.5° | 29.7° |
| N14 | C15 | C16 | H3 | 180.0° | 179.9° |
| N14 | C15 | C16 | N17 | 3.2° | 0.1° |
| N14 | C15 | C16 | C19 | 179.3° | 180.0° |
| C15 | N14 | C18 | H4 | 1.0° | 90.1° |
| C15 | N14 | C18 | H5 | 119.0° | 29.9° |
| C15 | N14 | C18 | H6 | 121.0° | 150.0° |
| C18 | N14 | C15 | C16 | 176.9° | 180.0° |
| C18 | N14 | C15 | H3 | 3.1° | 0.1° |
| N14 | C18 | H4 | H5 | 120.0° | 120.0° |
| N14 | C18 | H4 | H6 | 120.0° | 120.0° |
| N14 | C18 | H5 | H6 | 120.0° | 120.0° |
| C15 | C16 | N17 | C19 | 176.5° | 179.9° |
| C15 | C16 | C19 | C20 | 170.2° | 179.9° |
| C15 | C16 | C19 | C24 | 8.0° | 0.2° |
| N17 | C16 | C19 | C20 | 5.6° | 0.0° |
| N17 | C16 | C19 | C24 | 176.2° | 179.7° |
| N17 | C16 | C15 | H3 | 176.8° | 180.0° |
| C16 | C19 | C20 | C24 | 178.3° | 179.7° |
| C16 | C19 | C20 | C21 | 179.9° | 180.0° |
| C16 | C19 | C24 | C23 | 178.2° | 179.7° |
| C19 | C16 | C15 | H3 | 0.7° | 0.1° |
| C16 | C19 | C20 | H7 | 0.1° | 0.0° |
| C16 | C19 | C24 | H11 | 1.8° | 0.0° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.6° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.6° |
| C19 | C20 | C21 | H8 | 177.4° | 180.0° |
| C20 | C19 | C24 | H11 | 179.9° | 179.7° |
| C24 | C19 | C20 | C21 | 1.7° | 0.3° |
| C19 | C24 | C23 | C22 | 1.2° | 0.6° |
| C19 | C24 | C23 | H11 | 180.0° | 179.7° |
| C24 | C19 | C20 | H7 | 178.3° | 179.7° |
| C19 | C24 | C23 | H10 | 178.8° | 179.7° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.4° | 0.0° |
| C20 | C21 | C22 | H9 | 178.6° | 180.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.3° |
| C22 | C21 | C20 | H7 | 177.4° | 180.0° |
| C21 | C22 | C23 | H10 | 179.6° | 180.0° |
| C22 | C23 | C24 | H10 | 180.0° | 179.7° |
| C23 | C22 | C21 | H8 | 178.6° | 180.0° |
| C22 | C23 | C24 | H11 | 178.8° | 179.7° |
| C24 | C23 | C22 | H9 | 179.6° | 179.7° |
| C26 | C25 | C27 | H12 | 105.3° | 107.5° |
| C25 | C26 | C27 | H13 | 109.4° | 107.5° |
| C25 | C26 | C27 | H14 | 109.4° | 107.5° |
| C25 | C26 | H13 | H14 | 144.9° | 145.8° |
| C26 | C25 | C27 | H15 | 109.5° | 107.5° |
| C26 | C25 | C27 | H16 | 109.5° | 107.5° |
| C25 | C27 | H15 | H16 | 144.6° | 145.7° |
| C27 | C26 | H13 | H14 | 144.9° | 145.6° |
| C26 | C27 | H15 | H16 | 144.6° | 145.6° |
| H1 | C11 | C12 | H21 | 170.6° | 180.0° |
| H1 | C11 | C12 | H22 | 51.3° | 60.0° |
| H2 | C11 | C12 | H21 | 70.1° | 60.0° |
| H2 | C11 | C12 | H22 | 170.6° | 180.0° |
| H4 | C18 | H5 | H6 | 120.0° | 120.0° |
| H7 | C20 | C21 | H8 | 2.6° | 0.0° |
| H8 | C21 | C22 | H9 | 1.4° | 0.0° |
| H9 | C22 | C23 | H10 | 0.4° | 0.0° |
| H10 | C23 | C24 | H11 | 1.2° | 0.1° |
| H12 | C25 | C26 | H13 | 3.9° | 0.0° |
| H12 | C25 | C26 | H14 | 145.1° | 145.0° |
| H12 | C25 | C27 | H15 | 145.2° | 145.1° |
| H12 | C25 | C27 | H16 | 4.2° | 0.0° |
| H13 | C26 | C27 | H15 | 141.0° | 144.9° |
| H13 | C26 | C27 | H16 | 0.1° | 0.0° |
| H14 | C26 | C27 | H15 | 0.1° | 0.0° |
| H14 | C26 | C27 | H16 | 141.1° | 145.0° |
| H18 | C5 | H19 | H20 | 120.0° | 120.0° |
