9SV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| N | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| O1 | C14 | doub | 1.22Å | 1.20Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.39Å | 1.40Å | |
| C14 | C5 | sing | 1.47Å | 1.54Å | |
| C14 | C9 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | S1 | sing | 1.76Å | 30.07Å | |
| S1 | C16 | sing | 1.76Å | 0.00Å | |
| C16 | C15 | sing | 1.39Å | 0.00Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 0.00Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 0.00Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
| C20 | C16 | doub | 1.39Å | 0.00Å | Aromatic |
| C15 | H9 | sing | 1.08Å | 0.00Å | |
| C17 | H11 | sing | 1.08Å | 0.00Å | |
| C18 | H18 | sing | 1.08Å | 0.00Å | |
| C19 | H19 | sing | 1.08Å | 0.00Å | |
| C20 | H20 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 110.1° | 111.0° |
| C | N | C4 | 110.8° | 111.0° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C1 | C2 | 110.8° | 109.4° |
| C1 | N | C4 | 108.7° | 111.2° |
| N | C1 | H1 | 109.1° | 109.5° |
| N | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | N1 | 110.9° | 108.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.6° |
| C1 | C2 | H4 | 109.1° | 109.6° |
| N | C4 | C3 | 110.3° | 109.3° |
| N | C4 | H7 | 109.3° | 109.5° |
| N | C4 | H8 | 109.3° | 109.5° |
| C4 | C3 | N1 | 109.8° | 108.6° |
| C4 | C3 | H5 | 109.4° | 109.6° |
| C4 | C3 | H6 | 109.4° | 109.6° |
| C3 | C4 | H7 | 109.3° | 109.5° |
| C3 | C4 | H8 | 109.3° | 109.5° |
| C2 | N1 | C3 | 115.8° | 118.3° |
| C2 | N1 | C5 | 123.0° | 120.8° |
| N1 | C2 | H3 | 109.1° | 109.6° |
| N1 | C2 | H4 | 109.1° | 109.6° |
| O1 | C14 | C5 | 121.5° | 120.3° |
| O1 | C14 | C9 | 120.3° | 120.3° |
| C3 | N1 | C5 | 119.9° | 120.9° |
| N1 | C3 | H5 | 109.4° | 109.6° |
| N1 | C3 | H6 | 109.4° | 109.8° |
| N1 | C5 | C14 | 118.1° | 119.9° |
| N1 | C5 | C6 | 123.4° | 119.9° |
| C5 | C14 | C9 | 118.3° | 119.3° |
| C14 | C5 | C6 | 118.5° | 120.3° |
| C14 | C9 | C10 | 119.4° | 121.1° |
| C14 | C9 | C8 | 121.1° | 119.1° |
| C5 | C6 | C7 | 123.0° | 120.2° |
| C5 | C6 | S1 | 149.3° | 119.9° |
| C9 | C10 | C11 | 120.3° | 119.7° |
| C10 | C9 | C8 | 119.5° | 119.8° |
| C9 | C10 | H15 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.5° |
| C11 | C10 | H15 | 119.8° | 120.2° |
| C10 | C11 | H16 | 119.8° | 119.8° |
| C9 | C8 | C7 | 120.2° | 119.0° |
| C9 | C8 | C13 | 119.1° | 119.8° |
| C6 | C7 | C8 | 118.5° | 119.2° |
| C6 | C7 | O | 120.4° | 120.4° |
| C7 | C6 | S1 | 60.6° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.4° |
| C12 | C11 | H16 | 119.9° | 119.7° |
| C11 | C12 | H17 | 119.7° | 119.8° |
| C7 | C8 | C13 | 120.7° | 121.2° |
| C8 | C7 | O | 121.1° | 120.4° |
| C8 | C13 | C12 | 120.3° | 119.8° |
| C8 | C13 | H10 | 119.9° | 120.1° |
| C12 | C13 | H10 | 119.9° | 120.1° |
| C13 | C12 | H17 | 119.8° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.8° |
| H5 | C3 | H6 | 109.4° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.4° |
| C6 | S1 | C16 | 90.0° | 100.0° |
| S1 | C16 | C15 | 90.0° | 120.1° |
| S1 | C16 | C20 | 90.0° | 120.1° |
| C16 | C15 | C17 | 90.0° | 119.9° |
| C15 | C16 | C20 | 90.0° | 119.8° |
| C16 | C15 | H9 | 90.0° | 120.0° |
| C15 | C17 | C18 | 90.0° | 120.1° |
| C17 | C15 | H9 | 90.0° | 120.1° |
| C15 | C17 | H11 | 90.0° | 120.0° |
| C17 | C18 | C19 | 90.0° | 120.2° |
| C18 | C17 | H11 | 90.0° | 119.9° |
| C17 | C18 | H18 | 90.0° | 119.9° |
| C18 | C19 | C20 | 90.0° | 120.0° |
| C19 | C18 | H18 | 90.0° | 119.9° |
| C18 | C19 | H19 | 90.0° | 120.0° |
| C19 | C20 | C16 | 90.0° | 119.9° |
| C20 | C19 | H19 | 90.0° | 120.0° |
| C19 | C20 | H20 | 90.0° | 120.0° |
| C16 | C20 | H20 | 90.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C4 | 121.6° | 124.1° |
| C | N | C1 | C2 | 176.0° | 172.7° |
| C | N | C4 | C3 | 174.7° | 172.8° |
| C | N | C1 | H1 | 63.8° | 52.8° |
| C | N | C1 | H2 | 55.8° | 67.3° |
| C | N | C4 | H7 | 54.6° | 67.3° |
| C | N | C4 | H8 | 65.2° | 52.8° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.1° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C1 | C2 | H1 | 120.2° | 119.9° |
| N | C1 | C2 | H2 | 120.2° | 120.0° |
| C1 | N | C4 | C3 | 64.2° | 63.1° |
| N | C1 | C2 | N1 | 53.0° | 53.8° |
| N | C1 | H1 | H2 | 119.4° | 120.1° |
| N | C1 | C2 | H3 | 173.2° | 173.6° |
| N | C1 | C2 | H4 | 67.2° | 65.9° |
| C1 | N | C4 | H7 | 175.7° | 56.8° |
| C1 | N | C4 | H8 | 55.9° | 177.0° |
| C1 | N | C | H12 | 180.0° | 60.0° |
| C1 | N | C | H13 | 60.0° | 180.0° |
| C1 | N | C | H14 | 60.0° | 60.1° |
| C2 | C1 | N | C4 | 62.5° | 63.2° |
| C1 | C2 | N1 | H3 | 120.2° | 119.7° |
| C1 | C2 | N1 | H4 | 120.2° | 119.7° |
| C1 | C2 | N1 | C3 | 47.1° | 51.2° |
| C1 | C2 | N1 | C5 | 119.6° | 128.8° |
| C2 | C1 | H1 | H2 | 119.4° | 120.0° |
| C1 | C2 | H3 | H4 | 119.3° | 120.5° |
| N | C4 | C3 | H7 | 120.1° | 119.9° |
| N | C4 | C3 | H8 | 120.1° | 119.9° |
| N | C4 | C3 | N1 | 56.3° | 53.8° |
| C4 | N | C1 | H1 | 57.7° | 176.9° |
| C4 | N | C1 | H2 | 177.3° | 56.9° |
| N | C4 | C3 | H5 | 63.8° | 65.9° |
| N | C4 | C3 | H6 | 176.4° | 173.7° |
| N | C4 | H7 | H8 | 119.6° | 120.1° |
| C4 | N | C | H12 | 59.8° | 64.3° |
| C4 | N | C | H13 | 179.8° | 55.7° |
| C4 | N | C | H14 | 60.3° | 175.7° |
| C4 | C3 | N1 | C2 | 48.5° | 51.2° |
| C4 | C3 | N1 | H5 | 120.1° | 119.7° |
| C4 | C3 | N1 | H6 | 120.1° | 119.8° |
| C4 | C3 | N1 | C5 | 118.7° | 128.8° |
| C4 | C3 | H5 | H6 | 119.9° | 120.4° |
| C3 | C4 | H7 | H8 | 119.6° | 120.1° |
| C2 | N1 | C3 | C5 | 167.2° | 180.0° |
| C2 | N1 | C5 | C14 | 124.6° | 115.3° |
| C2 | N1 | C5 | C6 | 53.9° | 64.7° |
| N1 | C2 | C1 | H1 | 67.2° | 173.8° |
| N1 | C2 | C1 | H2 | 173.2° | 66.2° |
| N1 | C2 | H3 | H4 | 119.4° | 120.5° |
| C2 | N1 | C3 | H5 | 71.6° | 68.5° |
| C2 | N1 | C3 | H6 | 168.6° | 171.0° |
| O1 | C14 | C5 | N1 | 6.6° | 13.7° |
| O1 | C14 | C5 | C9 | 179.6° | 180.0° |
| O1 | C14 | C5 | C6 | 172.0° | 166.3° |
| O1 | C14 | C9 | C10 | 6.6° | 13.6° |
| O1 | C14 | C9 | C8 | 173.9° | 166.6° |
| C3 | N1 | C5 | C14 | 41.6° | 64.7° |
| C3 | N1 | C5 | C6 | 139.9° | 115.3° |
| C3 | N1 | C2 | H3 | 167.4° | 170.9° |
| C3 | N1 | C2 | H4 | 73.1° | 68.5° |
| N1 | C3 | H5 | H6 | 119.8° | 120.6° |
| N1 | C3 | C4 | H7 | 176.4° | 66.1° |
| N1 | C3 | C4 | H8 | 63.8° | 173.8° |
| N1 | C5 | C14 | C6 | 178.6° | 180.0° |
| N1 | C5 | C14 | C9 | 173.8° | 166.2° |
| N1 | C5 | C6 | C7 | 177.9° | 180.0° |
| C5 | N1 | C2 | H3 | 0.6° | 9.1° |
| C5 | N1 | C2 | H4 | 120.2° | 111.5° |
| C5 | N1 | C3 | H5 | 121.3° | 111.5° |
| C5 | N1 | C3 | H6 | 1.4° | 9.0° |
| N1 | C5 | C6 | S1 | 95.0° | 0.2° |
| C5 | C14 | C9 | C10 | 173.9° | 166.3° |
| C5 | C14 | C9 | C8 | 5.6° | 13.4° |
| C14 | C5 | C6 | C7 | 3.6° | 0.0° |
| C14 | C5 | C6 | S1 | 83.5° | 179.8° |
| C9 | C14 | C5 | C6 | 7.6° | 13.8° |
| C14 | C9 | C10 | C8 | 179.5° | 179.7° |
| C14 | C9 | C10 | C11 | 179.3° | 179.9° |
| C14 | C9 | C8 | C7 | 0.3° | 0.4° |
| C14 | C9 | C8 | C13 | 179.3° | 179.7° |
| C14 | C9 | C10 | H15 | 0.7° | 0.1° |
| C5 | C6 | C7 | S1 | 144.2° | 179.8° |
| C5 | C6 | C7 | C8 | 2.3° | 14.0° |
| C5 | C6 | C7 | O | 176.4° | 166.0° |
| C5 | C6 | S1 | C16 | 90.0° | 114.2° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C7 | 179.8° | 179.8° |
| C10 | C9 | C8 | C13 | 1.2° | 0.6° |
| C9 | C10 | C11 | H16 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 1.2° | 0.3° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.5° | 0.0° |
| C10 | C11 | C12 | H17 | 178.5° | 180.0° |
| C9 | C8 | C7 | C6 | 4.4° | 14.0° |
| C9 | C8 | C7 | C13 | 179.1° | 179.2° |
| C9 | C8 | C7 | O | 174.3° | 166.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.6° |
| C9 | C8 | C13 | H10 | 179.9° | 179.7° |
| C8 | C9 | C10 | H15 | 178.8° | 179.7° |
| C6 | C7 | C8 | O | 178.7° | 180.0° |
| C6 | C7 | C8 | C13 | 176.5° | 166.8° |
| C7 | C6 | S1 | C16 | 90.0° | 66.0° |
| C11 | C12 | C13 | C8 | 1.5° | 0.3° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 178.5° | 180.0° |
| C12 | C11 | C10 | H15 | 179.9° | 180.0° |
| C7 | C8 | C13 | C12 | 178.9° | 179.8° |
| C7 | C8 | C13 | H10 | 1.1° | 0.5° |
| C8 | C7 | C6 | S1 | 146.5° | 166.3° |
| C13 | C8 | C7 | O | 4.8° | 13.2° |
| C8 | C13 | C12 | H10 | 180.0° | 179.7° |
| C8 | C13 | C12 | H17 | 178.5° | 179.7° |
| O | C7 | C6 | S1 | 32.2° | 13.8° |
| C13 | C12 | C11 | H16 | 178.5° | 179.9° |
| H1 | C1 | C2 | H3 | 53.0° | 66.5° |
| H1 | C1 | C2 | H4 | 172.6° | 54.1° |
| H2 | C1 | C2 | H3 | 66.6° | 53.5° |
| H2 | C1 | C2 | H4 | 53.0° | 174.1° |
| H5 | C3 | C4 | H7 | 56.4° | 174.2° |
| H5 | C3 | C4 | H8 | 176.1° | 54.1° |
| H6 | C3 | C4 | H7 | 63.5° | 53.8° |
| H6 | C3 | C4 | H8 | 56.2° | 66.3° |
| H10 | C13 | C12 | H17 | 1.5° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
| H15 | C10 | C11 | H16 | 0.2° | 0.0° |
| H16 | C11 | C12 | H17 | 1.6° | 0.0° |
| C6 | S1 | C16 | C15 | 90.0° | 173.2° |
| C6 | S1 | C16 | C20 | 90.0° | 7.0° |
| S1 | C16 | C15 | C20 | 90.0° | 179.8° |
| S1 | C16 | C15 | C17 | 90.0° | 180.0° |
| S1 | C16 | C20 | C19 | 90.0° | 179.7° |
| S1 | C16 | C15 | H9 | 90.0° | 0.0° |
| S1 | C16 | C20 | H20 | 90.0° | 0.2° |
| C16 | C15 | C17 | H9 | 90.0° | 180.0° |
| C16 | C15 | C17 | C18 | 90.0° | 0.1° |
| C15 | C16 | C20 | C19 | 90.0° | 0.5° |
| C16 | C15 | C17 | H11 | 90.0° | 180.0° |
| C15 | C16 | C20 | H20 | 90.0° | 180.0° |
| C15 | C17 | C18 | H11 | 90.0° | 180.0° |
| C15 | C17 | C18 | C19 | 90.0° | 0.0° |
| C17 | C15 | C16 | C20 | 90.0° | 0.2° |
| C15 | C17 | C18 | H18 | 90.0° | 180.0° |
| C17 | C18 | C19 | H18 | 90.0° | 180.0° |
| C17 | C18 | C19 | C20 | 90.0° | 0.3° |
| C18 | C17 | C15 | H9 | 90.0° | 180.0° |
| C17 | C18 | C19 | H19 | 90.0° | 180.0° |
| C18 | C19 | C20 | H19 | 90.0° | 179.7° |
| C18 | C19 | C20 | C16 | 90.0° | 0.6° |
| C19 | C18 | C17 | H11 | 90.0° | 180.0° |
| C18 | C19 | C20 | H20 | 90.0° | 180.0° |
| C19 | C20 | C16 | H20 | 90.0° | 179.5° |
| C20 | C19 | C18 | H18 | 90.0° | 179.7° |
| C20 | C16 | C15 | H9 | 90.0° | 179.7° |
| C16 | C20 | C19 | H19 | 90.0° | 179.7° |
| H9 | C15 | C17 | H11 | 90.0° | 0.0° |
| H11 | C17 | C18 | H18 | 90.0° | 0.0° |
| H18 | C18 | C19 | H19 | 90.0° | 0.0° |
| H19 | C19 | C20 | H20 | 90.0° | 0.3° |
