9GV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C32 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C12 | doub | 1.22Å | 1.22Å | |
| N11 | C12 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.47Å | 1.48Å | |
| C22 | N23 | doub | 1.31Å | 1.30Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C33 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C21 | doub | 1.46Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N24 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| N24 | C25 | sing | 1.40Å | 1.40Å | |
| C15 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | S3 | sing | 1.76Å | 1.77Å | |
| C25 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| O5 | S3 | doub | 1.42Å | 1.42Å | |
| N16 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | O18 | sing | 1.35Å | 1.36Å | |
| S3 | N2 | sing | 1.66Å | 1.67Å | |
| S3 | O4 | doub | 1.42Å | 1.42Å | |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | F29 | sing | 1.35Å | 1.35Å | |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C9 | 109.8° | 109.4° |
| C10 | N11 | C12 | 123.8° | 120.0° |
| N11 | C10 | H3 | 109.4° | 109.4° |
| N11 | C10 | H4 | 109.4° | 109.5° |
| C10 | N11 | H14 | 118.1° | 120.0° |
| C10 | C9 | C32 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C9 | C10 | H3 | 109.4° | 109.5° |
| C9 | C10 | H4 | 109.4° | 109.5° |
| C9 | C32 | C33 | 119.8° | 120.0° |
| C32 | C9 | C8 | 119.3° | 120.0° |
| C9 | C32 | H15 | 120.1° | 120.0° |
| C32 | C33 | C6 | 120.4° | 120.0° |
| C33 | C32 | H15 | 120.1° | 120.0° |
| C32 | C33 | H16 | 119.8° | 120.0° |
| O13 | C12 | N11 | 120.3° | 120.0° |
| O13 | C12 | C14 | 120.1° | 120.0° |
| N11 | C12 | C14 | 119.6° | 120.0° |
| C12 | N11 | H14 | 118.1° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H2 | 119.5° | 120.0° |
| C12 | C14 | C21 | 122.0° | 121.0° |
| C12 | C14 | C15 | 121.0° | 121.1° |
| N23 | C22 | C21 | 109.2° | 108.7° |
| C22 | N23 | N24 | 109.5° | 109.6° |
| N23 | C22 | H6 | 125.4° | 125.7° |
| C22 | C21 | C14 | 133.7° | 134.9° |
| C22 | C21 | C20 | 107.2° | 107.2° |
| C21 | C22 | H6 | 125.4° | 125.6° |
| C33 | C6 | C7 | 119.8° | 120.0° |
| C33 | C6 | S3 | 120.7° | 120.0° |
| C6 | C33 | H16 | 119.8° | 120.0° |
| N23 | N24 | C20 | 108.5° | 108.0° |
| N23 | N24 | C25 | 121.9° | 126.0° |
| C21 | C14 | C15 | 116.8° | 117.8° |
| C14 | C21 | C20 | 119.2° | 117.9° |
| C14 | C15 | N16 | 120.9° | 121.1° |
| C14 | C15 | H5 | 119.5° | 119.5° |
| C21 | C20 | N24 | 105.6° | 106.5° |
| C21 | C20 | C17 | 118.2° | 118.7° |
| C8 | C7 | C6 | 119.6° | 120.0° |
| C8 | C7 | H1 | 120.2° | 120.0° |
| C7 | C8 | H2 | 119.5° | 120.0° |
| C20 | N24 | C25 | 129.5° | 126.0° |
| N24 | C20 | C17 | 136.2° | 134.8° |
| N24 | C25 | C26 | 119.4° | 120.0° |
| N24 | C25 | C31 | 119.5° | 120.0° |
| C15 | N16 | C17 | 124.5° | 123.3° |
| N16 | C15 | H5 | 119.5° | 119.5° |
| C25 | C26 | C27 | 119.3° | 119.9° |
| C26 | C25 | C31 | 120.7° | 119.9° |
| C25 | C26 | H7 | 120.3° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | H7 | 120.4° | 120.0° |
| C26 | C27 | H8 | 120.0° | 120.0° |
| C20 | C17 | N16 | 120.3° | 121.2° |
| C20 | C17 | O18 | 119.7° | 119.4° |
| C7 | C6 | S3 | 119.5° | 119.9° |
| C6 | C7 | H1 | 120.2° | 120.1° |
| C6 | S3 | O5 | 106.9° | 106.4° |
| C6 | S3 | N2 | 106.6° | 107.2° |
| C6 | S3 | O4 | 107.2° | 106.4° |
| C25 | C31 | C30 | 119.7° | 119.9° |
| C25 | C31 | H10 | 120.2° | 120.0° |
| C27 | C28 | C30 | 120.8° | 120.1° |
| C27 | C28 | F29 | 119.6° | 119.9° |
| C28 | C27 | H8 | 120.0° | 120.0° |
| O5 | S3 | N2 | 106.6° | 106.4° |
| O5 | S3 | O4 | 121.8° | 123.2° |
| N16 | C17 | O18 | 119.9° | 119.4° |
| C17 | O18 | C19 | 119.5° | 117.0° |
| N2 | S3 | O4 | 106.8° | 106.4° |
| S3 | N2 | C1 | 121.7° | 120.0° |
| S3 | N2 | H17 | 106.3° | 120.0° |
| C31 | C30 | C28 | 119.5° | 120.1° |
| C31 | C30 | H9 | 120.3° | 120.0° |
| C30 | C31 | H10 | 120.2° | 120.0° |
| C30 | C28 | F29 | 119.6° | 120.0° |
| C28 | C30 | H9 | 120.3° | 119.9° |
| C1 | N2 | H17 | 106.3° | 120.0° |
| N2 | C1 | H18 | 109.5° | 109.4° |
| N2 | C1 | H19 | 109.5° | 109.5° |
| N2 | C1 | H20 | 109.5° | 109.5° |
| O18 | C19 | H11 | 109.5° | 109.4° |
| O18 | C19 | H12 | 109.5° | 109.5° |
| O18 | C19 | H13 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C9 | H3 | 120.0° | 120.0° |
| N11 | C10 | C9 | H4 | 120.0° | 120.0° |
| N11 | C10 | C9 | C32 | 155.9° | 90.0° |
| C10 | N11 | C12 | O13 | 0.9° | 0.1° |
| C10 | N11 | C12 | H14 | 180.0° | 180.0° |
| N11 | C10 | C9 | C8 | 23.7° | 90.0° |
| C10 | N11 | C12 | C14 | 176.7° | 180.0° |
| N11 | C10 | H3 | H4 | 119.8° | 120.0° |
| C10 | C9 | C32 | C8 | 179.6° | 180.0° |
| C10 | C9 | C32 | C33 | 179.5° | 179.8° |
| C9 | C10 | N11 | C12 | 72.9° | 180.0° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C10 | C9 | C8 | H2 | 2.0° | 0.0° |
| C9 | C10 | H3 | H4 | 119.9° | 120.0° |
| C9 | C10 | N11 | H14 | 107.1° | 0.0° |
| C10 | C9 | C32 | H15 | 0.5° | 0.0° |
| C9 | C32 | C33 | H15 | 180.0° | 179.8° |
| C9 | C32 | C33 | C6 | 0.4° | 0.5° |
| C32 | C9 | C8 | C7 | 1.6° | 0.1° |
| C32 | C9 | C8 | H2 | 178.4° | 180.0° |
| C32 | C9 | C10 | H3 | 35.8° | 150.1° |
| C32 | C9 | C10 | H4 | 84.1° | 30.0° |
| C9 | C32 | C33 | H16 | 179.6° | 180.0° |
| C33 | C32 | C9 | C8 | 0.0° | 0.2° |
| C32 | C33 | C6 | H16 | 180.0° | 179.4° |
| C32 | C33 | C6 | C7 | 0.8° | 0.6° |
| C32 | C33 | C6 | S3 | 178.6° | 179.7° |
| O13 | C12 | N11 | C14 | 177.7° | 179.9° |
| O13 | C12 | C14 | C21 | 15.0° | 0.1° |
| O13 | C12 | C14 | C15 | 159.0° | 180.0° |
| O13 | C12 | N11 | H14 | 179.1° | 180.0° |
| N11 | C12 | C14 | C21 | 167.3° | 180.0° |
| N11 | C12 | C14 | C15 | 18.7° | 0.1° |
| C12 | N11 | C10 | H3 | 47.2° | 60.0° |
| C12 | N11 | C10 | H4 | 167.0° | 60.1° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 2.7° | 0.0° |
| C9 | C8 | C7 | H1 | 177.2° | 180.0° |
| C8 | C9 | C10 | H3 | 143.7° | 29.9° |
| C8 | C9 | C10 | H4 | 96.3° | 150.0° |
| C8 | C9 | C32 | H15 | 180.0° | 180.0° |
| C12 | C14 | C21 | C22 | 4.3° | 0.4° |
| C12 | C14 | C21 | C15 | 174.3° | 179.9° |
| C12 | C14 | C21 | C20 | 177.4° | 179.5° |
| C12 | C14 | C15 | N16 | 178.5° | 180.0° |
| C12 | C14 | C15 | H5 | 1.4° | 0.3° |
| C14 | C12 | N11 | H14 | 3.3° | 0.1° |
| N23 | C22 | C21 | H6 | 180.0° | 179.6° |
| N23 | C22 | C21 | C14 | 178.5° | 179.1° |
| N23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | N23 | N24 | C20 | 0.9° | 0.7° |
| C22 | N23 | N24 | C25 | 177.2° | 179.4° |
| C21 | C22 | N23 | N24 | 0.5° | 0.5° |
| C22 | C21 | C14 | C20 | 178.3° | 179.1° |
| C22 | C21 | C14 | C15 | 178.6° | 179.5° |
| C22 | C21 | C20 | N24 | 0.6° | 0.3° |
| C22 | C21 | C20 | C17 | 179.3° | 180.0° |
| C33 | C6 | C7 | C8 | 2.3° | 0.3° |
| C33 | C6 | C7 | S3 | 177.9° | 179.7° |
| C33 | C6 | S3 | O5 | 30.0° | 156.2° |
| C33 | C6 | S3 | N2 | 83.8° | 90.3° |
| C33 | C6 | S3 | O4 | 162.2° | 23.2° |
| C33 | C6 | C7 | H1 | 177.7° | 179.7° |
| C6 | C33 | C32 | H15 | 179.6° | 179.7° |
| N23 | N24 | C20 | C21 | 0.9° | 0.6° |
| N23 | N24 | C20 | C25 | 176.0° | 179.9° |
| N23 | N24 | C25 | C26 | 109.7° | 35.1° |
| N23 | N24 | C20 | C17 | 179.3° | 179.8° |
| N23 | N24 | C25 | C31 | 62.9° | 144.8° |
| N24 | N23 | C22 | H6 | 179.5° | 180.0° |
| C14 | C21 | C20 | N24 | 179.3° | 179.7° |
| C21 | C14 | C15 | N16 | 4.2° | 0.0° |
| C14 | C21 | C20 | C17 | 1.9° | 0.7° |
| C21 | C14 | C15 | H5 | 175.8° | 179.8° |
| C14 | C21 | C22 | H6 | 1.5° | 0.5° |
| C15 | C14 | C21 | C20 | 3.1° | 0.4° |
| C14 | C15 | N16 | H5 | 180.0° | 179.7° |
| C14 | C15 | N16 | C17 | 4.3° | 0.3° |
| C21 | C20 | N24 | C17 | 178.4° | 179.6° |
| C21 | C20 | N24 | C25 | 176.8° | 179.5° |
| C21 | C20 | C17 | N16 | 1.8° | 0.5° |
| C21 | C20 | C17 | O18 | 178.5° | 179.4° |
| C20 | C21 | C22 | H6 | 179.9° | 179.6° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | S3 | 179.8° | 180.0° |
| C20 | N24 | C25 | C26 | 65.7° | 145.0° |
| C20 | N24 | C25 | C31 | 121.6° | 35.0° |
| N24 | C20 | C17 | N16 | 179.9° | 180.0° |
| N24 | C20 | C17 | O18 | 3.2° | 0.1° |
| N24 | C25 | C26 | C31 | 172.6° | 180.0° |
| N24 | C25 | C26 | C27 | 175.9° | 179.9° |
| C25 | N24 | C20 | C17 | 4.8° | 0.1° |
| N24 | C25 | C31 | C30 | 176.1° | 180.0° |
| N24 | C25 | C26 | H7 | 4.1° | 0.3° |
| N24 | C25 | C31 | H10 | 3.9° | 0.0° |
| C15 | N16 | C17 | C20 | 3.0° | 0.0° |
| C15 | N16 | C17 | O18 | 179.8° | 179.9° |
| C25 | C26 | C27 | H7 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 1.4° | 0.1° |
| C26 | C25 | C31 | C30 | 3.5° | 0.0° |
| C25 | C26 | C27 | H8 | 178.6° | 180.0° |
| C26 | C25 | C31 | H10 | 176.5° | 179.9° |
| C27 | C26 | C25 | C31 | 3.3° | 0.0° |
| C26 | C27 | C28 | H8 | 180.0° | 179.9° |
| C26 | C27 | C28 | C30 | 0.3° | 0.1° |
| C26 | C27 | C28 | F29 | 179.6° | 180.0° |
| C20 | C17 | N16 | O18 | 176.7° | 179.9° |
| C20 | C17 | O18 | C19 | 144.7° | 180.0° |
| C7 | C6 | S3 | O5 | 152.1° | 23.5° |
| C7 | C6 | S3 | N2 | 94.1° | 90.0° |
| C7 | C6 | S3 | O4 | 20.0° | 156.5° |
| C6 | C7 | C8 | H2 | 177.3° | 180.0° |
| C7 | C6 | C33 | H16 | 179.2° | 180.0° |
| C6 | S3 | O5 | N2 | 113.8° | 114.1° |
| C6 | S3 | O5 | O4 | 123.5° | 123.0° |
| C6 | S3 | N2 | O4 | 114.4° | 113.5° |
| C6 | S3 | N2 | C1 | 55.7° | 65.0° |
| S3 | C6 | C7 | H1 | 0.2° | 0.0° |
| S3 | C6 | C33 | H16 | 1.4° | 0.3° |
| C6 | S3 | N2 | H17 | 66.0° | 115.0° |
| C25 | C31 | C30 | H10 | 180.0° | 179.9° |
| C25 | C31 | C30 | C28 | 1.8° | 0.0° |
| C31 | C25 | C26 | H7 | 176.7° | 179.7° |
| C25 | C31 | C30 | H9 | 178.2° | 180.0° |
| C27 | C28 | C30 | C31 | 0.1° | 0.1° |
| C27 | C28 | C30 | F29 | 179.9° | 179.9° |
| C28 | C27 | C26 | H7 | 178.6° | 179.7° |
| C27 | C28 | C30 | H9 | 179.9° | 179.9° |
| O5 | S3 | N2 | O4 | 131.6° | 132.9° |
| O5 | S3 | N2 | C1 | 169.7° | 178.6° |
| O5 | S3 | N2 | H17 | 48.0° | 1.5° |
| N16 | C17 | O18 | C19 | 38.6° | 0.1° |
| C17 | N16 | C15 | H5 | 175.7° | 180.0° |
| C17 | O18 | C19 | H11 | 180.0° | 60.0° |
| C17 | O18 | C19 | H12 | 60.0° | 60.1° |
| C17 | O18 | C19 | H13 | 60.0° | 180.0° |
| S3 | N2 | C1 | H17 | 121.7° | 180.0° |
| S3 | N2 | C1 | H18 | 180.0° | 60.0° |
| S3 | N2 | C1 | H19 | 60.0° | 60.0° |
| S3 | N2 | C1 | H20 | 60.0° | 180.0° |
| O4 | S3 | N2 | C1 | 58.7° | 48.5° |
| O4 | S3 | N2 | H17 | 179.6° | 131.5° |
| C31 | C30 | C28 | H9 | 180.0° | 180.0° |
| C31 | C30 | C28 | F29 | 179.8° | 180.0° |
| C30 | C28 | C27 | H8 | 179.7° | 180.0° |
| C28 | C30 | C31 | H10 | 178.2° | 180.0° |
| F29 | C28 | C27 | H8 | 0.4° | 0.1° |
| F29 | C28 | C30 | H9 | 0.2° | 0.0° |
| N2 | C1 | H18 | H19 | 120.0° | 120.0° |
| N2 | C1 | H18 | H20 | 120.0° | 120.0° |
| N2 | C1 | H19 | H20 | 120.0° | 120.0° |
| O18 | C19 | H11 | H12 | 120.0° | 120.0° |
| O18 | C19 | H11 | H13 | 120.0° | 120.0° |
| O18 | C19 | H12 | H13 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 2.7° | 0.0° |
| H3 | C10 | N11 | H14 | 132.8° | 120.0° |
| H4 | C10 | N11 | H14 | 12.9° | 120.0° |
| H7 | C26 | C27 | H8 | 1.4° | 0.4° |
| H9 | C30 | C31 | H10 | 1.8° | 0.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H15 | C32 | C33 | H16 | 0.4° | 0.3° |
| H17 | N2 | C1 | H18 | 58.4° | 120.0° |
| H17 | N2 | C1 | H19 | 178.4° | 120.0° |
| H17 | N2 | C1 | H20 | 61.7° | 0.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
