I9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C26 | sing | 1.53Å | 1.53Å | |
| C29 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | N23 | sing | 1.35Å | 1.33Å | |
| C22 | O31 | doub | 1.21Å | 1.22Å | |
| N23 | C24 | sing | 1.35Å | 1.35Å | |
| N20 | C24 | sing | 1.35Å | 1.32Å | |
| N20 | C2 | sing | 1.40Å | 1.39Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C2 | N7 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C30 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.39Å | |
| O8 | C9 | sing | 1.36Å | 1.39Å | |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | doub | 1.31Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.51Å | |
| C13 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| N18 | C20 | sing | 1.35Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C26 | C29 | 109.9° | 109.5° |
| C28 | C26 | C27 | 108.9° | 109.4° |
| C28 | C26 | C22 | 110.4° | 109.5° |
| C26 | C28 | H9 | 109.5° | 109.5° |
| C26 | C28 | H10 | 109.5° | 109.5° |
| C26 | C28 | H11 | 109.5° | 109.5° |
| C29 | C26 | C27 | 107.1° | 109.5° |
| C29 | C26 | C22 | 110.0° | 109.5° |
| C26 | C29 | H12 | 109.5° | 109.5° |
| C26 | C29 | H13 | 109.5° | 109.5° |
| C26 | C29 | H14 | 109.4° | 109.5° |
| C27 | C26 | C22 | 110.4° | 109.5° |
| C26 | C27 | H6 | 109.5° | 109.5° |
| C26 | C27 | H7 | 109.5° | 109.5° |
| C26 | C27 | H8 | 109.5° | 109.4° |
| C26 | C22 | N23 | 116.7° | 119.9° |
| C26 | C22 | O31 | 121.3° | 120.0° |
| N23 | C22 | O31 | 122.0° | 120.0° |
| C22 | N23 | C24 | 129.3° | 119.9° |
| C22 | N23 | H15 | 115.4° | 120.0° |
| N23 | C24 | N20 | 110.6° | 120.0° |
| N23 | C24 | O25 | 126.7° | 120.1° |
| C24 | N23 | H15 | 115.3° | 120.1° |
| C24 | N20 | C2 | 132.2° | 120.0° |
| N20 | C24 | O25 | 122.6° | 120.0° |
| C24 | N20 | H16 | 113.9° | 120.0° |
| N20 | C2 | N7 | 111.8° | 119.6° |
| N20 | C2 | C3 | 127.4° | 119.7° |
| C2 | N20 | H16 | 113.9° | 120.0° |
| N7 | C2 | C3 | 120.6° | 120.7° |
| C2 | N7 | C6 | 122.3° | 121.7° |
| C2 | C3 | C4 | 118.1° | 119.2° |
| C2 | C3 | H3 | 120.9° | 120.4° |
| N7 | C6 | C30 | 117.9° | 119.6° |
| N7 | C6 | C5 | 120.3° | 120.8° |
| C30 | C6 | C5 | 121.8° | 119.6° |
| C6 | C30 | H17 | 109.5° | 109.4° |
| C6 | C30 | H18 | 109.5° | 109.5° |
| C6 | C30 | H19 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.5° | 118.5° |
| C3 | C4 | H2 | 119.7° | 120.7° |
| C4 | C3 | H3 | 121.0° | 120.5° |
| C6 | C5 | C4 | 118.2° | 119.2° |
| C6 | C5 | O8 | 120.5° | 120.4° |
| C4 | C5 | O8 | 121.3° | 120.4° |
| C5 | C4 | H2 | 119.7° | 120.8° |
| C5 | O8 | C9 | 119.5° | 118.0° |
| O8 | C9 | C14 | 121.3° | 120.8° |
| O8 | C9 | C10 | 121.4° | 120.8° |
| C14 | C9 | C10 | 117.3° | 118.4° |
| C9 | C14 | C13 | 121.3° | 119.0° |
| C9 | C14 | H5 | 119.4° | 120.5° |
| C9 | C10 | C11 | 119.7° | 119.3° |
| C9 | C10 | H1 | 120.1° | 120.4° |
| C14 | C13 | C15 | 121.9° | 119.7° |
| C14 | C13 | N12 | 119.3° | 120.6° |
| C13 | C14 | H5 | 119.4° | 120.5° |
| C10 | C11 | N12 | 121.4° | 121.0° |
| C11 | C10 | H1 | 120.1° | 120.3° |
| C10 | C11 | H4 | 119.3° | 119.6° |
| N17 | C16 | C15 | 108.8° | 108.1° |
| C16 | N17 | N18 | 105.8° | 108.5° |
| N17 | C16 | H20 | 125.6° | 125.9° |
| C16 | C15 | C13 | 126.7° | 126.3° |
| C16 | C15 | C20 | 107.6° | 107.5° |
| C15 | C16 | H20 | 125.6° | 126.0° |
| C15 | C13 | N12 | 118.7° | 119.7° |
| C13 | C15 | C20 | 125.7° | 126.2° |
| C13 | N12 | C11 | 120.9° | 121.7° |
| N17 | N18 | C20 | 111.4° | 108.2° |
| N17 | N18 | C19 | 115.1° | 125.8° |
| N12 | C11 | H4 | 119.3° | 119.4° |
| C15 | C20 | N18 | 106.4° | 107.6° |
| C15 | C20 | H24 | 126.8° | 126.2° |
| C20 | N18 | C19 | 133.5° | 125.9° |
| N18 | C20 | H24 | 126.8° | 126.2° |
| N18 | C19 | H21 | 109.5° | 109.5° |
| N18 | C19 | H22 | 109.4° | 109.5° |
| N18 | C19 | H23 | 109.5° | 109.5° |
| H6 | C27 | H7 | 109.4° | 109.5° |
| H6 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H11 | 109.4° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.4° |
| H12 | C29 | H13 | 109.5° | 109.4° |
| H12 | C29 | H14 | 109.5° | 109.4° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.4° | 109.4° |
| H17 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C26 | C29 | C27 | 118.2° | 120.0° |
| C28 | C26 | C29 | C22 | 121.7° | 120.0° |
| C28 | C26 | C27 | C22 | 121.4° | 120.0° |
| C28 | C26 | C22 | N23 | 48.6° | 60.0° |
| C28 | C26 | C22 | O31 | 130.7° | 120.0° |
| C28 | C26 | C27 | H6 | 180.0° | 60.0° |
| C28 | C26 | C27 | H7 | 60.0° | 60.0° |
| C28 | C26 | C27 | H8 | 60.0° | 180.0° |
| C26 | C28 | H9 | H10 | 120.0° | 120.0° |
| C26 | C28 | H9 | H11 | 120.0° | 120.0° |
| C26 | C28 | H10 | H11 | 120.0° | 120.0° |
| C28 | C26 | C29 | H12 | 180.0° | 60.0° |
| C28 | C26 | C29 | H13 | 60.0° | 60.0° |
| C28 | C26 | C29 | H14 | 60.0° | 179.9° |
| C29 | C26 | C27 | C22 | 119.8° | 120.0° |
| C29 | C26 | C22 | N23 | 170.0° | 60.0° |
| C29 | C26 | C22 | O31 | 9.2° | 120.0° |
| C29 | C26 | C27 | H6 | 61.2° | 180.0° |
| C29 | C26 | C27 | H7 | 58.8° | 60.0° |
| C29 | C26 | C27 | H8 | 178.8° | 60.0° |
| C29 | C26 | C28 | H9 | 180.0° | 180.0° |
| C29 | C26 | C28 | H10 | 60.0° | 60.0° |
| C29 | C26 | C28 | H11 | 60.0° | 60.0° |
| C26 | C29 | H12 | H13 | 120.0° | 120.0° |
| C26 | C29 | H12 | H14 | 120.0° | 119.9° |
| C26 | C29 | H13 | H14 | 120.0° | 120.0° |
| C27 | C26 | C22 | N23 | 71.9° | 180.0° |
| C27 | C26 | C22 | O31 | 108.8° | 0.0° |
| C26 | C27 | H6 | H7 | 120.0° | 120.0° |
| C26 | C27 | H6 | H8 | 120.0° | 120.0° |
| C26 | C27 | H7 | H8 | 120.0° | 120.0° |
| C27 | C26 | C28 | H9 | 62.9° | 60.0° |
| C27 | C26 | C28 | H10 | 57.1° | 180.0° |
| C27 | C26 | C28 | H11 | 177.1° | 60.0° |
| C27 | C26 | C29 | H12 | 61.8° | 60.0° |
| C27 | C26 | C29 | H13 | 178.2° | 180.0° |
| C27 | C26 | C29 | H14 | 58.2° | 60.0° |
| C26 | C22 | N23 | O31 | 179.2° | 180.0° |
| C26 | C22 | N23 | C24 | 176.8° | 180.0° |
| C22 | C26 | C27 | H6 | 58.6° | 60.0° |
| C22 | C26 | C27 | H7 | 178.6° | 180.0° |
| C22 | C26 | C27 | H8 | 61.4° | 60.0° |
| C22 | C26 | C28 | H9 | 58.5° | 59.9° |
| C22 | C26 | C28 | H10 | 178.4° | 60.1° |
| C22 | C26 | C28 | H11 | 61.5° | 180.0° |
| C22 | C26 | C29 | H12 | 58.2° | 180.0° |
| C22 | C26 | C29 | H13 | 61.7° | 60.0° |
| C22 | C26 | C29 | H14 | 178.3° | 60.0° |
| C26 | C22 | N23 | H15 | 3.2° | 0.0° |
| C22 | N23 | C24 | H15 | 180.0° | 180.0° |
| C22 | N23 | C24 | N20 | 170.9° | 180.0° |
| C22 | N23 | C24 | O25 | 11.2° | 0.0° |
| O31 | C22 | N23 | C24 | 3.9° | 0.0° |
| O31 | C22 | N23 | H15 | 176.0° | 180.0° |
| N23 | C24 | N20 | O25 | 178.0° | 179.9° |
| N23 | C24 | N20 | C2 | 173.6° | 174.8° |
| N23 | C24 | N20 | H16 | 6.4° | 5.3° |
| C24 | N20 | C2 | H16 | 180.0° | 179.9° |
| C24 | N20 | C2 | N7 | 151.3° | 6.0° |
| C24 | N20 | C2 | C3 | 25.1° | 174.7° |
| N20 | C24 | N23 | H15 | 9.1° | 0.1° |
| C2 | N20 | C24 | O25 | 4.4° | 5.1° |
| N20 | C2 | N7 | C3 | 176.6° | 179.3° |
| N20 | C2 | N7 | C6 | 178.4° | 180.0° |
| N20 | C2 | C3 | C4 | 177.9° | 179.7° |
| N20 | C2 | C3 | H3 | 2.1° | 0.3° |
| O25 | C24 | N23 | H15 | 168.8° | 180.0° |
| O25 | C24 | N20 | H16 | 175.6° | 174.8° |
| C2 | N7 | C6 | C30 | 178.5° | 179.5° |
| N7 | C2 | C3 | C4 | 1.8° | 0.5° |
| C2 | N7 | C6 | C5 | 0.3° | 0.5° |
| N7 | C2 | C3 | H3 | 178.2° | 179.5° |
| N7 | C2 | N20 | H16 | 28.7° | 173.9° |
| C3 | C2 | N7 | C6 | 1.7° | 0.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H2 | 179.4° | 179.7° |
| C3 | C2 | N20 | H16 | 154.9° | 5.4° |
| N7 | C6 | C30 | C5 | 178.8° | 179.9° |
| N7 | C6 | C5 | C4 | 0.9° | 0.1° |
| N7 | C6 | C5 | O8 | 178.9° | 180.0° |
| N7 | C6 | C30 | H17 | 0.0° | 89.9° |
| N7 | C6 | C30 | H18 | 120.0° | 30.0° |
| N7 | C6 | C30 | H19 | 120.0° | 150.1° |
| C30 | C6 | C5 | C4 | 179.6° | 180.0° |
| C30 | C6 | C5 | O8 | 2.4° | 0.1° |
| C6 | C30 | H17 | H18 | 120.0° | 119.9° |
| C6 | C30 | H17 | H19 | 120.0° | 120.0° |
| C6 | C30 | H18 | H19 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | O8 | 178.7° | 179.8° |
| C6 | C5 | C4 | O8 | 178.0° | 179.9° |
| C6 | C5 | O8 | C9 | 73.2° | 173.8° |
| C6 | C5 | C4 | H2 | 179.3° | 180.0° |
| C5 | C6 | C30 | H17 | 178.8° | 90.0° |
| C5 | C6 | C30 | H18 | 58.8° | 150.0° |
| C5 | C6 | C30 | H19 | 61.2° | 30.0° |
| C4 | C5 | O8 | C9 | 104.7° | 6.3° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | O8 | C9 | C14 | 142.6° | 67.6° |
| C5 | O8 | C9 | C10 | 36.6° | 112.4° |
| O8 | C5 | C4 | H2 | 1.3° | 0.1° |
| O8 | C9 | C14 | C10 | 179.3° | 180.0° |
| O8 | C9 | C14 | C13 | 179.6° | 180.0° |
| O8 | C9 | C10 | C11 | 179.5° | 180.0° |
| O8 | C9 | C10 | H1 | 0.5° | 0.3° |
| O8 | C9 | C14 | H5 | 0.4° | 0.0° |
| C9 | C14 | C13 | H5 | 180.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C14 | C13 | C15 | 179.9° | 179.7° |
| C9 | C14 | C13 | N12 | 0.3° | 0.2° |
| C14 | C9 | C10 | H1 | 179.7° | 179.7° |
| C10 | C9 | C14 | C13 | 0.3° | 0.0° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H4 | 179.8° | 179.7° |
| C10 | C9 | C14 | H5 | 179.7° | 180.0° |
| C14 | C13 | C15 | C16 | 17.1° | 0.8° |
| C14 | C13 | C15 | N12 | 179.7° | 179.5° |
| C14 | C13 | N12 | C11 | 0.2° | 0.5° |
| C14 | C13 | C15 | C20 | 163.6° | 179.5° |
| C10 | C11 | N12 | C13 | 0.1° | 0.5° |
| C10 | C11 | N12 | H4 | 180.0° | 180.0° |
| N17 | C16 | C15 | H20 | 180.0° | 180.0° |
| N17 | C16 | C15 | C13 | 179.8° | 180.0° |
| N17 | C16 | C15 | C20 | 0.4° | 0.2° |
| C16 | N17 | N18 | C20 | 0.0° | 0.2° |
| C16 | N17 | N18 | C19 | 179.9° | 180.0° |
| C16 | C15 | C13 | C20 | 179.3° | 179.7° |
| C16 | C15 | C13 | N12 | 162.5° | 179.7° |
| C15 | C16 | N17 | N18 | 0.3° | 0.0° |
| C16 | C15 | C20 | N18 | 0.4° | 0.3° |
| C16 | C15 | C20 | H24 | 179.6° | 179.7° |
| C15 | C13 | N12 | C11 | 179.9° | 180.0° |
| C13 | C15 | C20 | N18 | 179.8° | 179.9° |
| C15 | C13 | C14 | H5 | 0.1° | 0.2° |
| C13 | C15 | C16 | H20 | 0.2° | 0.0° |
| C13 | C15 | C20 | H24 | 0.2° | 0.0° |
| N12 | C13 | C15 | C20 | 16.7° | 0.0° |
| C13 | N12 | C11 | H4 | 179.9° | 179.4° |
| N12 | C13 | C14 | H5 | 179.7° | 179.7° |
| N17 | N18 | C20 | C15 | 0.2° | 0.3° |
| N17 | N18 | C20 | C19 | 179.9° | 179.8° |
| N18 | N17 | C16 | H20 | 179.7° | 180.0° |
| N17 | N18 | C19 | H21 | 0.0° | 90.0° |
| N17 | N18 | C19 | H22 | 120.0° | 150.0° |
| N17 | N18 | C19 | H23 | 120.0° | 30.0° |
| N17 | N18 | C20 | H24 | 179.8° | 179.7° |
| N12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C15 | C20 | N18 | H24 | 180.0° | 179.9° |
| C15 | C20 | N18 | C19 | 179.8° | 179.8° |
| C20 | C15 | C16 | H20 | 179.6° | 179.8° |
| C20 | N18 | C19 | H21 | 180.0° | 89.7° |
| C20 | N18 | C19 | H22 | 60.1° | 30.2° |
| C20 | N18 | C19 | H23 | 59.9° | 150.3° |
| N18 | C19 | H21 | H22 | 120.0° | 120.0° |
| N18 | C19 | H21 | H23 | 120.0° | 120.0° |
| N18 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | N18 | C20 | H24 | 0.2° | 0.1° |
| H1 | C10 | C11 | H4 | 0.2° | 0.0° |
| H2 | C4 | C3 | H3 | 0.6° | 0.3° |
| H6 | C27 | H7 | H8 | 120.0° | 120.1° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H12 | C29 | H13 | H14 | 120.0° | 120.0° |
| H17 | C30 | H18 | H19 | 120.0° | 120.1° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |






