32I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | sing | 1.38Å | 1.35Å | |
| O1 | C11 | doub | 1.22Å | 1.22Å | |
| N5 | C12 | doub | 1.30Å | 1.26Å | |
| C9 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C18 | sing | 1.47Å | 1.49Å | |
| C11 | N3 | sing | 1.35Å | 1.34Å | |
| N9 | C7 | sing | 1.33Å | 1.37Å | Aromatic |
| C18 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.33Å | |
| C12 | N4 | sing | 1.37Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C5 | N1 | sing | 1.48Å | 1.48Å | |
| C7 | N1 | sing | 1.38Å | 1.43Å | |
| C7 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| N8 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| N1 | C6 | sing | 1.40Å | 1.48Å | |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C6 | C1 | sing | 1.54Å | 1.53Å | |
| C10 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C15 | sing | 1.35Å | 1.37Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C15 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| N7 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | O2 | sing | 1.35Å | 1.37Å | |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C9 | N9 | 120.3° | 120.0° |
| N2 | C9 | C18 | 120.7° | 120.0° |
| C9 | N2 | H12 | 109.5° | 119.9° |
| C9 | N2 | H13 | 109.5° | 120.0° |
| O1 | C11 | C18 | 119.4° | 120.0° |
| O1 | C11 | N3 | 124.8° | 120.0° |
| N5 | C12 | N3 | 120.8° | 120.0° |
| N5 | C12 | N4 | 121.1° | 120.0° |
| C12 | N5 | H2 | 112.0° | 120.0° |
| N9 | C9 | C18 | 119.0° | 120.0° |
| C9 | N9 | C7 | 123.4° | 120.0° |
| C9 | C18 | C11 | 122.7° | 120.0° |
| C9 | C18 | N8 | 119.2° | 120.0° |
| C18 | C11 | N3 | 115.8° | 120.0° |
| C11 | C18 | N8 | 118.1° | 120.0° |
| C11 | N3 | C12 | 126.3° | 120.0° |
| C11 | N3 | H1 | 116.8° | 120.0° |
| N9 | C7 | N1 | 116.0° | 120.0° |
| N9 | C7 | C8 | 116.4° | 120.0° |
| C18 | N8 | C8 | 122.3° | 120.0° |
| N3 | C12 | N4 | 118.0° | 120.0° |
| C12 | N3 | H1 | 116.9° | 120.0° |
| C12 | N4 | H3 | 120.0° | 120.0° |
| C12 | N4 | H4 | 120.0° | 119.9° |
| C5 | C4 | C3 | 116.3° | 111.6° |
| C4 | C5 | N1 | 111.1° | 108.0° |
| C4 | C5 | H18 | 109.1° | 109.8° |
| C4 | C5 | H19 | 109.1° | 109.8° |
| C5 | C4 | H20 | 107.7° | 109.0° |
| C5 | C4 | H21 | 107.7° | 109.1° |
| C4 | C3 | C2 | 113.7° | 111.9° |
| C3 | C4 | H20 | 107.7° | 109.0° |
| C3 | C4 | H21 | 107.7° | 109.1° |
| C4 | C3 | H22 | 108.4° | 109.0° |
| C4 | C3 | H23 | 108.4° | 108.9° |
| C5 | N1 | C7 | 118.8° | 111.0° |
| C5 | N1 | C6 | 117.0° | 114.8° |
| N1 | C5 | H18 | 109.1° | 109.7° |
| N1 | C5 | H19 | 109.1° | 109.7° |
| N1 | C7 | C8 | 127.6° | 120.0° |
| C7 | N1 | C6 | 124.2° | 111.0° |
| C7 | C8 | N8 | 119.8° | 120.0° |
| C7 | C8 | C10 | 128.7° | 120.0° |
| N8 | C8 | C10 | 111.5° | 120.0° |
| C3 | C2 | C1 | 115.5° | 112.6° |
| C2 | C3 | H22 | 108.4° | 109.0° |
| C2 | C3 | H23 | 108.4° | 109.0° |
| C3 | C2 | H24 | 108.0° | 108.8° |
| C3 | C2 | H25 | 108.0° | 108.9° |
| N1 | C6 | C1 | 113.4° | 111.7° |
| N1 | C6 | H14 | 108.5° | 109.0° |
| N1 | C6 | H15 | 108.5° | 109.0° |
| C8 | C10 | C15 | 123.1° | 120.9° |
| C8 | C10 | C13 | 118.2° | 120.9° |
| C2 | C1 | C6 | 112.8° | 109.0° |
| C2 | C1 | H16 | 108.6° | 109.5° |
| C2 | C1 | H17 | 108.6° | 109.6° |
| C1 | C2 | H24 | 107.9° | 108.8° |
| C1 | C2 | H25 | 107.9° | 108.9° |
| C1 | C6 | H14 | 108.5° | 109.0° |
| C1 | C6 | H15 | 108.5° | 109.0° |
| C6 | C1 | H16 | 108.6° | 109.5° |
| C6 | C1 | H17 | 108.6° | 109.5° |
| C15 | C10 | C13 | 118.6° | 118.2° |
| C10 | C15 | O3 | 122.1° | 120.6° |
| C10 | C15 | N7 | 118.9° | 118.9° |
| C10 | C13 | N6 | 120.3° | 119.1° |
| C10 | C13 | H5 | 119.8° | 120.4° |
| C15 | O3 | C17 | 121.2° | 117.0° |
| O3 | C15 | N7 | 119.0° | 120.6° |
| O3 | C17 | H6 | 109.5° | 109.5° |
| O3 | C17 | H7 | 109.5° | 109.5° |
| O3 | C17 | H8 | 109.5° | 109.5° |
| C15 | N7 | C14 | 121.8° | 120.8° |
| C13 | N6 | C14 | 120.3° | 121.1° |
| N6 | C13 | H5 | 119.9° | 120.5° |
| N6 | C14 | N7 | 120.1° | 122.0° |
| N6 | C14 | O2 | 122.1° | 119.0° |
| N7 | C14 | O2 | 117.7° | 119.0° |
| C14 | O2 | C16 | 124.0° | 117.0° |
| O2 | C16 | H9 | 109.5° | 109.5° |
| O2 | C16 | H10 | 109.5° | 109.5° |
| O2 | C16 | H11 | 109.5° | 109.5° |
| H3 | N4 | H4 | 120.0° | 120.1° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | N2 | H13 | 109.5° | 120.1° |
| H14 | C6 | H15 | 109.5° | 109.0° |
| H16 | C1 | H17 | 109.5° | 109.6° |
| H18 | C5 | H19 | 109.4° | 109.8° |
| H20 | C4 | H21 | 109.5° | 109.0° |
| H22 | C3 | H23 | 109.5° | 109.0° |
| H24 | C2 | H25 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | N9 | C18 | 179.7° | 180.0° |
| N2 | C9 | C18 | C11 | 0.6° | 0.0° |
| N2 | C9 | N9 | C7 | 179.6° | 180.0° |
| N2 | C9 | C18 | N8 | 179.3° | 179.8° |
| C9 | N2 | H12 | H13 | 120.0° | 180.0° |
| O1 | C11 | C18 | C9 | 7.6° | 5.1° |
| O1 | C11 | C18 | N3 | 177.2° | 180.0° |
| O1 | C11 | C18 | N8 | 173.7° | 174.6° |
| O1 | C11 | N3 | C12 | 10.2° | 0.0° |
| O1 | C11 | N3 | H1 | 169.9° | 180.0° |
| N5 | C12 | N3 | C11 | 0.1° | 0.0° |
| N5 | C12 | N3 | N4 | 178.8° | 180.0° |
| N5 | C12 | N3 | H1 | 179.9° | 180.0° |
| N5 | C12 | N4 | H3 | 178.8° | 180.0° |
| N5 | C12 | N4 | H4 | 1.2° | 0.1° |
| N9 | C9 | C18 | C11 | 179.1° | 180.0° |
| N9 | C9 | C18 | N8 | 0.4° | 0.2° |
| C9 | N9 | C7 | N1 | 180.0° | 179.9° |
| C9 | N9 | C7 | C8 | 0.2° | 0.3° |
| N9 | C9 | N2 | H12 | 0.0° | 26.6° |
| N9 | C9 | N2 | H13 | 120.0° | 153.4° |
| C9 | C18 | C11 | N8 | 178.7° | 179.8° |
| C9 | C18 | C11 | N3 | 169.7° | 174.9° |
| C18 | C9 | N9 | C7 | 0.1° | 0.1° |
| C9 | C18 | N8 | C8 | 0.9° | 0.3° |
| C18 | C9 | N2 | H12 | 179.7° | 153.4° |
| C18 | C9 | N2 | H13 | 60.3° | 26.6° |
| C18 | C11 | N3 | C12 | 172.8° | 180.0° |
| C11 | C18 | N8 | C8 | 179.6° | 180.0° |
| C18 | C11 | N3 | H1 | 7.2° | 0.1° |
| N3 | C11 | C18 | N8 | 9.0° | 5.4° |
| C11 | N3 | C12 | H1 | 180.0° | 179.9° |
| C11 | N3 | C12 | N4 | 178.7° | 180.0° |
| N9 | C7 | N1 | C5 | 0.5° | 74.2° |
| N9 | C7 | N1 | C8 | 179.8° | 179.8° |
| N9 | C7 | C8 | N8 | 0.6° | 0.2° |
| N9 | C7 | N1 | C6 | 179.9° | 54.7° |
| N9 | C7 | C8 | C10 | 179.4° | 179.7° |
| C18 | N8 | C8 | C7 | 1.0° | 0.0° |
| C18 | N8 | C8 | C10 | 180.0° | 180.0° |
| N3 | C12 | N5 | H2 | 178.8° | 179.9° |
| N3 | C12 | N4 | H3 | 0.0° | 0.1° |
| N3 | C12 | N4 | H4 | 180.0° | 180.0° |
| N4 | C12 | N3 | H1 | 1.3° | 0.1° |
| N4 | C12 | N5 | H2 | 0.0° | 0.0° |
| C12 | N4 | H3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H20 | 121.0° | 120.5° |
| C5 | C4 | C3 | H21 | 121.0° | 120.6° |
| C4 | C5 | N1 | H18 | 120.3° | 119.6° |
| C4 | C5 | N1 | H19 | 120.3° | 119.7° |
| C4 | C5 | N1 | C7 | 102.4° | 150.3° |
| C5 | C4 | C3 | C2 | 68.3° | 41.0° |
| C4 | C5 | N1 | C6 | 78.0° | 82.8° |
| C4 | C5 | H18 | H19 | 119.2° | 120.8° |
| C5 | C4 | H20 | H21 | 116.9° | 119.0° |
| C5 | C4 | C3 | H22 | 171.1° | 79.7° |
| C5 | C4 | C3 | H23 | 52.3° | 161.6° |
| C3 | C4 | C5 | N1 | 4.6° | 95.1° |
| C4 | C3 | C2 | H22 | 120.6° | 120.6° |
| C4 | C3 | C2 | H23 | 120.6° | 120.5° |
| C4 | C3 | C2 | C1 | 33.0° | 41.5° |
| C3 | C4 | C5 | H18 | 124.9° | 24.5° |
| C3 | C4 | C5 | H19 | 115.7° | 145.3° |
| C3 | C4 | H20 | H21 | 116.9° | 119.0° |
| C4 | C3 | H22 | H23 | 118.1° | 118.8° |
| C4 | C3 | C2 | H24 | 87.9° | 162.3° |
| C4 | C3 | C2 | H25 | 153.9° | 79.4° |
| C5 | N1 | C7 | C6 | 179.6° | 128.9° |
| C5 | N1 | C7 | C8 | 179.3° | 106.0° |
| C5 | N1 | C6 | C1 | 34.7° | 62.3° |
| C5 | N1 | C6 | H14 | 155.3° | 177.1° |
| C5 | N1 | C6 | H15 | 85.8° | 58.3° |
| N1 | C5 | H18 | H19 | 119.2° | 120.6° |
| N1 | C5 | C4 | H20 | 125.6° | 144.4° |
| N1 | C5 | C4 | H21 | 116.4° | 25.5° |
| N1 | C7 | C8 | N8 | 179.6° | 180.0° |
| N1 | C7 | C8 | C10 | 0.8° | 0.1° |
| C7 | N1 | C6 | C1 | 145.7° | 170.8° |
| C7 | N1 | C6 | H14 | 25.1° | 50.3° |
| C7 | N1 | C6 | H15 | 93.7° | 68.6° |
| C7 | N1 | C5 | H18 | 17.9° | 90.0° |
| C7 | N1 | C5 | H19 | 137.3° | 30.7° |
| C7 | C8 | N8 | C10 | 179.0° | 179.9° |
| C8 | C7 | N1 | C6 | 0.3° | 125.1° |
| C7 | C8 | C10 | C15 | 83.9° | 132.1° |
| C7 | C8 | C10 | C13 | 97.5° | 47.5° |
| N8 | C8 | C10 | C15 | 97.2° | 47.9° |
| N8 | C8 | C10 | C13 | 81.3° | 132.4° |
| C3 | C2 | C1 | H24 | 120.9° | 120.7° |
| C3 | C2 | C1 | H25 | 120.9° | 120.9° |
| C3 | C2 | C1 | C6 | 54.9° | 93.1° |
| C3 | C2 | C1 | H16 | 65.5° | 26.8° |
| C3 | C2 | C1 | H17 | 175.4° | 147.1° |
| C2 | C3 | C4 | H20 | 52.7° | 161.5° |
| C2 | C3 | C4 | H21 | 170.7° | 79.6° |
| C2 | C3 | H22 | H23 | 118.1° | 118.8° |
| C3 | C2 | H24 | H25 | 117.3° | 118.5° |
| N1 | C6 | C1 | C2 | 57.9° | 77.4° |
| N1 | C6 | C1 | H14 | 120.6° | 120.6° |
| N1 | C6 | C1 | H15 | 120.6° | 120.6° |
| N1 | C6 | H14 | H15 | 118.3° | 118.9° |
| N1 | C6 | C1 | H16 | 62.6° | 42.4° |
| N1 | C6 | C1 | H17 | 178.4° | 162.7° |
| C6 | N1 | C5 | H18 | 161.8° | 36.8° |
| C6 | N1 | C5 | H19 | 42.3° | 157.5° |
| C8 | C10 | C15 | C13 | 178.5° | 179.7° |
| C8 | C10 | C15 | O3 | 1.2° | 0.1° |
| C8 | C10 | C15 | N7 | 179.3° | 180.0° |
| C8 | C10 | C13 | N6 | 179.3° | 180.0° |
| C8 | C10 | C13 | H5 | 0.7° | 0.1° |
| C2 | C1 | C6 | H16 | 120.5° | 119.8° |
| C2 | C1 | C6 | H17 | 120.5° | 119.9° |
| C2 | C1 | C6 | H14 | 62.7° | 162.0° |
| C2 | C1 | C6 | H15 | 178.4° | 43.2° |
| C2 | C1 | H16 | H17 | 118.5° | 120.3° |
| C1 | C2 | C3 | H22 | 153.6° | 162.2° |
| C1 | C2 | C3 | H23 | 87.6° | 79.0° |
| C1 | C2 | H24 | H25 | 117.2° | 118.5° |
| C1 | C6 | H14 | H15 | 118.2° | 118.9° |
| C6 | C1 | H16 | H17 | 118.5° | 120.2° |
| C6 | C1 | C2 | H24 | 175.8° | 146.2° |
| C6 | C1 | C2 | H25 | 66.0° | 27.8° |
| C10 | C15 | O3 | N7 | 179.5° | 180.0° |
| C10 | C15 | O3 | C17 | 171.1° | 180.0° |
| C15 | C10 | C13 | N6 | 0.7° | 0.3° |
| C10 | C15 | N7 | C14 | 0.3° | 0.0° |
| C15 | C10 | C13 | H5 | 179.3° | 179.7° |
| C13 | C10 | C15 | O3 | 179.8° | 179.7° |
| C13 | C10 | C15 | N7 | 0.7° | 0.3° |
| C10 | C13 | N6 | H5 | 180.0° | 179.9° |
| C10 | C13 | N6 | C14 | 0.2° | 0.1° |
| O3 | C15 | N7 | C14 | 179.9° | 180.0° |
| C15 | O3 | C17 | H6 | 180.0° | 180.0° |
| C15 | O3 | C17 | H7 | 60.0° | 60.0° |
| C15 | O3 | C17 | H8 | 60.0° | 60.0° |
| C17 | O3 | C15 | N7 | 8.5° | 0.0° |
| O3 | C17 | H6 | H7 | 120.0° | 120.0° |
| O3 | C17 | H6 | H8 | 120.0° | 120.0° |
| O3 | C17 | H7 | H8 | 120.0° | 120.0° |
| C15 | N7 | C14 | N6 | 0.1° | 0.3° |
| C15 | N7 | C14 | O2 | 179.6° | 180.0° |
| C13 | N6 | C14 | N7 | 0.2° | 0.3° |
| C13 | N6 | C14 | O2 | 179.5° | 180.0° |
| N6 | C14 | N7 | O2 | 179.7° | 179.7° |
| N6 | C14 | O2 | C16 | 54.8° | 0.3° |
| C14 | N6 | C13 | H5 | 179.8° | 180.0° |
| N7 | C14 | O2 | C16 | 125.5° | 180.0° |
| C14 | O2 | C16 | H9 | 180.0° | 60.0° |
| C14 | O2 | C16 | H10 | 60.0° | 60.0° |
| C14 | O2 | C16 | H11 | 60.0° | 180.0° |
| O2 | C16 | H9 | H10 | 120.0° | 120.0° |
| O2 | C16 | H9 | H11 | 120.0° | 120.0° |
| O2 | C16 | H10 | H11 | 120.0° | 120.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H14 | C6 | C1 | H16 | 176.8° | 78.1° |
| H14 | C6 | C1 | H17 | 57.8° | 42.1° |
| H15 | C6 | C1 | H16 | 58.0° | 163.0° |
| H15 | C6 | C1 | H17 | 61.1° | 76.8° |
| H16 | C1 | C2 | H24 | 55.3° | 94.0° |
| H16 | C1 | C2 | H25 | 173.6° | 147.7° |
| H17 | C1 | C2 | H24 | 63.7° | 26.3° |
| H17 | C1 | C2 | H25 | 54.5° | 92.0° |
| H18 | C5 | C4 | H20 | 114.1° | 96.0° |
| H18 | C5 | C4 | H21 | 3.9° | 145.1° |
| H19 | C5 | C4 | H20 | 5.3° | 24.8° |
| H19 | C5 | C4 | H21 | 123.3° | 94.2° |
| H20 | C4 | C3 | H22 | 68.0° | 40.9° |
| H20 | C4 | C3 | H23 | 173.3° | 77.9° |
| H21 | C4 | C3 | H22 | 50.1° | 159.8° |
| H21 | C4 | C3 | H23 | 68.7° | 41.0° |
| H22 | C3 | C2 | H24 | 32.7° | 77.1° |
| H22 | C3 | C2 | H25 | 85.5° | 41.3° |
| H23 | C3 | C2 | H24 | 151.5° | 41.7° |
| H23 | C3 | C2 | H25 | 33.2° | 160.1° |
