CJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C5 | sing | 1.51Å | 1.53Å | |
| CL22 | C4 | sing | 1.74Å | 1.70Å | |
| C9 | N8 | sing | 1.46Å | 1.48Å | |
| C17 | N16 | sing | 1.35Å | 1.39Å | |
| C17 | C12 | sing | 1.41Å | 1.54Å | |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | N8 | sing | 1.46Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.43Å | |
| N16 | C15 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | doub | 1.36Å | 1.38Å | |
| C7 | C6 | sing | 1.48Å | 1.54Å | |
| C7 | O21 | doub | 1.22Å | 1.24Å | |
| C6 | C1 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.40Å | 1.48Å | |
| C13 | C20 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | CL30 | sing | 1.74Å | 1.72Å | |
| C2 | C23 | sing | 1.48Å | 1.46Å | |
| C29 | C24 | sing | 1.51Å | 1.48Å | |
| C23 | C24 | sing | 1.42Å | 1.43Å | Aromatic |
| C23 | C27 | doub | 1.37Å | 1.37Å | Aromatic |
| C24 | N25 | doub | 1.30Å | 1.33Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.48Å | |
| C27 | O26 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | O26 | sing | 1.21Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | N16 | 121.4° | 120.0° |
| O18 | C17 | C12 | 121.7° | 120.0° |
| C9 | C10 | C5 | 108.1° | 110.1° |
| C10 | C9 | N8 | 109.7° | 111.0° |
| C9 | C10 | H1 | 109.8° | 109.4° |
| C9 | C10 | H2 | 109.8° | 109.3° |
| C10 | C9 | H10 | 109.4° | 109.1° |
| C10 | C9 | H11 | 109.4° | 109.1° |
| C10 | C5 | C4 | 122.6° | 120.6° |
| C10 | C5 | C6 | 118.7° | 119.4° |
| C5 | C10 | H1 | 109.8° | 109.4° |
| C5 | C10 | H2 | 109.8° | 109.4° |
| CL22 | C4 | C5 | 122.5° | 119.9° |
| CL22 | C4 | C3 | 116.0° | 119.9° |
| C9 | N8 | C11 | 118.8° | 119.5° |
| C9 | N8 | C7 | 120.4° | 121.1° |
| N8 | C9 | H10 | 109.4° | 109.2° |
| N8 | C9 | H11 | 109.4° | 109.2° |
| N16 | C17 | C12 | 116.9° | 120.0° |
| C17 | N16 | C15 | 124.8° | 120.8° |
| C17 | N16 | H15 | 117.6° | 119.6° |
| C17 | C12 | C11 | 115.7° | 120.4° |
| C17 | C12 | C13 | 117.4° | 119.3° |
| C4 | C5 | C6 | 118.7° | 120.1° |
| C5 | C4 | C3 | 121.5° | 120.1° |
| C5 | C6 | C7 | 117.4° | 119.1° |
| C5 | C6 | C1 | 119.2° | 120.0° |
| N8 | C11 | C12 | 109.5° | 109.5° |
| C11 | N8 | C7 | 120.9° | 119.4° |
| N8 | C11 | H12 | 109.5° | 109.4° |
| N8 | C11 | H13 | 109.5° | 109.4° |
| C11 | C12 | C13 | 126.9° | 120.3° |
| C12 | C11 | H12 | 109.5° | 109.5° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C4 | C3 | C2 | 121.0° | 120.3° |
| C4 | C3 | H9 | 119.5° | 119.8° |
| N8 | C7 | C6 | 116.4° | 119.4° |
| N8 | C7 | O21 | 123.5° | 120.3° |
| N16 | C15 | C19 | 116.9° | 119.7° |
| N16 | C15 | C14 | 119.1° | 120.7° |
| C15 | N16 | H15 | 117.6° | 119.6° |
| C12 | C13 | C14 | 120.5° | 119.3° |
| C12 | C13 | C20 | 126.8° | 120.4° |
| C6 | C7 | O21 | 120.1° | 120.3° |
| C7 | C6 | C1 | 123.4° | 120.9° |
| C6 | C1 | C2 | 120.4° | 119.6° |
| C6 | C1 | CL30 | 121.4° | 120.2° |
| C3 | C2 | C1 | 119.1° | 119.9° |
| C3 | C2 | C23 | 118.1° | 120.1° |
| C2 | C3 | H9 | 119.5° | 119.8° |
| C19 | C15 | C14 | 124.0° | 119.6° |
| C15 | C19 | H16 | 109.5° | 109.5° |
| C15 | C19 | H17 | 109.5° | 109.4° |
| C15 | C19 | H18 | 109.5° | 109.5° |
| C15 | C14 | C13 | 121.3° | 119.9° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| C14 | C13 | C20 | 112.7° | 120.3° |
| C13 | C14 | H14 | 119.3° | 120.0° |
| C13 | C20 | H3 | 109.5° | 109.4° |
| C13 | C20 | H4 | 109.5° | 109.4° |
| C13 | C20 | H5 | 109.5° | 109.4° |
| C2 | C1 | CL30 | 118.2° | 120.2° |
| C1 | C2 | C23 | 122.7° | 120.1° |
| C2 | C23 | C24 | 132.3° | 128.2° |
| C2 | C23 | C27 | 123.8° | 128.1° |
| C29 | C24 | C23 | 129.2° | 126.9° |
| C29 | C24 | N25 | 119.4° | 126.9° |
| C24 | C29 | H19 | 109.5° | 109.5° |
| C24 | C29 | H20 | 109.5° | 109.5° |
| C24 | C29 | H21 | 109.5° | 109.5° |
| C24 | C23 | C27 | 103.9° | 103.7° |
| C23 | C24 | N25 | 111.4° | 106.2° |
| C23 | C27 | C28 | 134.5° | 126.9° |
| C23 | C27 | O26 | 108.8° | 106.2° |
| C24 | N25 | O26 | 105.7° | 112.0° |
| C28 | C27 | O26 | 116.7° | 126.9° |
| C27 | C28 | H6 | 109.5° | 109.5° |
| C27 | C28 | H7 | 109.5° | 109.4° |
| C27 | C28 | H8 | 109.5° | 109.5° |
| C27 | O26 | N25 | 110.2° | 111.8° |
| H1 | C10 | H2 | 109.5° | 109.2° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.4° |
| H6 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.2° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.4° | 109.5° |
| H19 | C29 | H21 | 109.4° | 109.4° |
| H20 | C29 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | N16 | C12 | 179.8° | 179.3° |
| O18 | C17 | C12 | C11 | 0.3° | 0.1° |
| O18 | C17 | N16 | C15 | 180.0° | 180.0° |
| O18 | C17 | C12 | C13 | 179.9° | 179.7° |
| O18 | C17 | N16 | H15 | 0.0° | 0.7° |
| C9 | C10 | C5 | H1 | 119.8° | 120.2° |
| C9 | C10 | C5 | H2 | 119.8° | 120.2° |
| C10 | C9 | N8 | H10 | 120.0° | 120.4° |
| C10 | C9 | N8 | H11 | 120.1° | 120.4° |
| C9 | C10 | C5 | C4 | 138.5° | 146.9° |
| C9 | C10 | C5 | C6 | 40.8° | 34.0° |
| C10 | C9 | N8 | C11 | 139.1° | 140.1° |
| C10 | C9 | N8 | C7 | 40.8° | 39.9° |
| C9 | C10 | H1 | H2 | 120.6° | 119.7° |
| C10 | C9 | H10 | H11 | 119.9° | 119.2° |
| C10 | C5 | C4 | CL22 | 0.6° | 1.9° |
| C5 | C10 | C9 | N8 | 60.1° | 50.6° |
| C10 | C5 | C4 | C6 | 179.3° | 179.1° |
| C10 | C5 | C4 | C3 | 179.2° | 178.4° |
| C10 | C5 | C6 | C7 | 0.5° | 2.9° |
| C10 | C5 | C6 | C1 | 178.8° | 178.1° |
| C5 | C10 | H1 | H2 | 120.7° | 119.7° |
| C5 | C10 | C9 | H10 | 59.9° | 171.0° |
| C5 | C10 | C9 | H11 | 179.8° | 69.8° |
| CL22 | C4 | C5 | C3 | 179.7° | 179.7° |
| CL22 | C4 | C5 | C6 | 179.9° | 179.0° |
| CL22 | C4 | C3 | C2 | 179.5° | 179.7° |
| CL22 | C4 | C3 | H9 | 0.5° | 0.3° |
| C9 | N8 | C11 | C7 | 179.9° | 180.0° |
| C9 | N8 | C11 | C12 | 66.1° | 84.9° |
| C9 | N8 | C7 | C6 | 1.6° | 7.8° |
| C9 | N8 | C7 | O21 | 178.8° | 172.1° |
| N8 | C9 | C10 | H1 | 59.6° | 69.6° |
| N8 | C9 | C10 | H2 | 179.9° | 170.8° |
| N8 | C9 | H10 | H11 | 119.9° | 119.3° |
| C9 | N8 | C11 | H12 | 53.9° | 35.1° |
| C9 | N8 | C11 | H13 | 173.9° | 155.1° |
| N16 | C17 | C12 | C11 | 179.5° | 179.4° |
| C17 | N16 | C15 | H15 | 180.0° | 179.2° |
| N16 | C17 | C12 | C13 | 0.4° | 0.4° |
| C17 | N16 | C15 | C19 | 179.9° | 179.5° |
| C17 | N16 | C15 | C14 | 0.0° | 0.5° |
| C17 | C12 | C11 | N8 | 106.6° | 79.6° |
| C17 | C12 | C11 | C13 | 179.8° | 179.9° |
| C12 | C17 | N16 | C15 | 0.2° | 0.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.1° |
| C17 | C12 | C13 | C20 | 180.0° | 179.8° |
| C17 | C12 | C11 | H12 | 13.4° | 160.4° |
| C17 | C12 | C11 | H13 | 133.4° | 40.3° |
| C12 | C17 | N16 | H15 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 179.9° | 178.0° |
| C4 | C5 | C6 | C1 | 0.6° | 1.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C10 | H1 | 101.7° | 92.9° |
| C4 | C5 | C10 | H2 | 18.7° | 26.7° |
| C5 | C4 | C3 | H9 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.7° |
| C5 | C6 | C7 | N8 | 23.6° | 12.3° |
| C5 | C6 | C7 | C1 | 179.3° | 179.1° |
| C5 | C6 | C7 | O21 | 156.8° | 167.8° |
| C5 | C6 | C1 | C2 | 0.6° | 0.8° |
| C5 | C6 | C1 | CL30 | 178.9° | 179.3° |
| C6 | C5 | C10 | H1 | 78.9° | 86.2° |
| C6 | C5 | C10 | H2 | 160.6° | 154.2° |
| N8 | C11 | C12 | H12 | 120.0° | 120.0° |
| N8 | C11 | C12 | H13 | 120.0° | 120.0° |
| N8 | C11 | C12 | C13 | 73.2° | 100.5° |
| C11 | N8 | C7 | C6 | 178.4° | 172.2° |
| C11 | N8 | C7 | O21 | 1.2° | 7.9° |
| C11 | N8 | C9 | H10 | 100.9° | 19.7° |
| C11 | N8 | C9 | H11 | 19.0° | 99.5° |
| N8 | C11 | H12 | H13 | 120.0° | 119.9° |
| C12 | C11 | N8 | C7 | 113.9° | 95.1° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C13 | C20 | 0.2° | 0.3° |
| C12 | C11 | H12 | H13 | 120.0° | 120.1° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.3° |
| C4 | C3 | C2 | C23 | 179.3° | 179.6° |
| N8 | C7 | C6 | O21 | 179.6° | 179.9° |
| N8 | C7 | C6 | C1 | 155.7° | 166.8° |
| C7 | N8 | C9 | H10 | 79.2° | 160.3° |
| C7 | N8 | C9 | H11 | 160.9° | 80.5° |
| C7 | N8 | C11 | H12 | 126.1° | 144.9° |
| C7 | N8 | C11 | H13 | 6.1° | 24.9° |
| N16 | C15 | C19 | C14 | 179.9° | 180.0° |
| N16 | C15 | C14 | C13 | 0.1° | 0.0° |
| N16 | C15 | C14 | H14 | 179.9° | 180.0° |
| N16 | C15 | C19 | H16 | 180.0° | 90.0° |
| N16 | C15 | C19 | H17 | 60.0° | 30.0° |
| N16 | C15 | C19 | H18 | 60.0° | 150.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | C20 | 179.8° | 179.7° |
| C12 | C13 | C20 | H3 | 180.0° | 174.9° |
| C12 | C13 | C20 | H4 | 60.0° | 65.1° |
| C12 | C13 | C20 | H5 | 60.0° | 54.9° |
| C13 | C12 | C11 | H12 | 166.8° | 19.5° |
| C13 | C12 | C11 | H13 | 46.8° | 139.6° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C7 | C6 | C1 | C2 | 179.8° | 178.3° |
| C7 | C6 | C1 | CL30 | 0.4° | 1.6° |
| O21 | C7 | C6 | C1 | 23.9° | 13.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | CL30 | 179.4° | 180.0° |
| C6 | C1 | C2 | C23 | 179.7° | 180.0° |
| C3 | C2 | C1 | C23 | 179.6° | 179.9° |
| C3 | C2 | C1 | CL30 | 179.3° | 180.0° |
| C3 | C2 | C23 | C24 | 99.6° | 89.9° |
| C3 | C2 | C23 | C27 | 80.6° | 90.0° |
| C19 | C15 | C14 | C13 | 179.8° | 180.0° |
| C19 | C15 | C14 | H14 | 0.2° | 0.0° |
| C19 | C15 | N16 | H15 | 0.1° | 0.2° |
| C15 | C19 | H16 | H17 | 120.0° | 120.0° |
| C15 | C19 | H16 | H18 | 120.0° | 120.0° |
| C15 | C19 | H17 | H18 | 120.0° | 120.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C20 | 179.8° | 180.0° |
| C14 | C15 | N16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C19 | H16 | 0.1° | 90.0° |
| C14 | C15 | C19 | H17 | 119.9° | 150.0° |
| C14 | C15 | C19 | H18 | 120.1° | 30.0° |
| C14 | C13 | C20 | H3 | 0.2° | 5.4° |
| C14 | C13 | C20 | H4 | 120.2° | 114.6° |
| C14 | C13 | C20 | H5 | 119.8° | 125.4° |
| C13 | C20 | H3 | H4 | 120.0° | 120.0° |
| C13 | C20 | H3 | H5 | 120.0° | 120.0° |
| C13 | C20 | H4 | H5 | 120.0° | 119.9° |
| C20 | C13 | C14 | H14 | 0.2° | 0.0° |
| C1 | C2 | C23 | C24 | 80.8° | 90.0° |
| C1 | C2 | C23 | C27 | 99.0° | 90.1° |
| C1 | C2 | C3 | H9 | 179.7° | 179.7° |
| CL30 | C1 | C2 | C23 | 0.2° | 0.1° |
| C2 | C23 | C24 | C29 | 0.5° | 0.2° |
| C2 | C23 | C24 | C27 | 179.9° | 180.0° |
| C2 | C23 | C24 | N25 | 179.5° | 180.0° |
| C2 | C23 | C27 | C28 | 0.4° | 0.0° |
| C2 | C23 | C27 | O26 | 179.5° | 180.0° |
| C23 | C2 | C3 | H9 | 0.7° | 0.4° |
| C29 | C24 | C23 | N25 | 180.0° | 179.7° |
| C29 | C24 | C23 | C27 | 179.7° | 179.7° |
| C29 | C24 | N25 | O26 | 179.8° | 179.8° |
| C24 | C29 | H19 | H20 | 120.0° | 120.0° |
| C24 | C29 | H19 | H21 | 120.0° | 120.0° |
| C24 | C29 | H20 | H21 | 120.0° | 120.0° |
| C24 | C23 | C27 | C28 | 179.7° | 180.0° |
| C24 | C23 | C27 | O26 | 0.4° | 0.0° |
| C23 | C24 | N25 | O26 | 0.2° | 0.0° |
| C23 | C24 | C29 | H19 | 180.0° | 89.7° |
| C23 | C24 | C29 | H20 | 60.0° | 30.3° |
| C23 | C24 | C29 | H21 | 60.0° | 150.3° |
| C27 | C23 | C24 | N25 | 0.4° | 0.0° |
| C23 | C27 | C28 | O26 | 179.9° | 179.9° |
| C23 | C27 | O26 | N25 | 0.3° | 0.0° |
| C23 | C27 | C28 | H6 | 179.9° | 90.0° |
| C23 | C27 | C28 | H7 | 60.1° | 150.0° |
| C23 | C27 | C28 | H8 | 59.9° | 30.0° |
| C24 | N25 | O26 | C27 | 0.1° | 0.0° |
| N25 | C24 | C29 | H19 | 0.0° | 89.9° |
| N25 | C24 | C29 | H20 | 120.0° | 150.0° |
| N25 | C24 | C29 | H21 | 120.0° | 30.0° |
| C28 | C27 | O26 | N25 | 179.8° | 179.9° |
| C27 | C28 | H6 | H7 | 120.0° | 119.9° |
| C27 | C28 | H6 | H8 | 120.0° | 120.0° |
| C27 | C28 | H7 | H8 | 120.0° | 120.0° |
| O26 | C27 | C28 | H6 | 0.0° | 89.9° |
| O26 | C27 | C28 | H7 | 120.0° | 30.0° |
| O26 | C27 | C28 | H8 | 120.0° | 150.0° |
| H1 | C10 | C9 | H10 | 179.7° | 50.8° |
| H1 | C10 | C9 | H11 | 60.4° | 170.0° |
| H2 | C10 | C9 | H10 | 59.9° | 68.8° |
| H2 | C10 | C9 | H11 | 60.0° | 50.4° |
| H3 | C20 | H4 | H5 | 120.0° | 120.1° |
| H6 | C28 | H7 | H8 | 120.0° | 120.1° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C29 | H20 | H21 | 119.9° | 120.0° |
