9V3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | N1 | sing | 1.47Å | 1.53Å | |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| O | C5 | doub | 1.21Å | 1.18Å | |
| C16 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.39Å | |
| N2 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.48Å | |
| N1 | C12 | sing | 1.47Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C8 | S | sing | 1.76Å | 1.97Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.55Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C12 | C9 | sing | 1.52Å | 1.53Å | |
| S | C11 | sing | 1.75Å | 1.75Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C10 | C11 | doub | 1.33Å | 1.23Å | Aromatic |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 119.3° | 119.6° |
| C15 | C14 | N2 | 120.8° | 119.6° |
| C14 | C15 | H21 | 109.5° | 109.4° |
| C14 | C15 | H20 | 109.4° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C7 | C6 | N1 | 117.1° | 108.6° |
| C6 | C7 | C8 | 117.4° | 109.1° |
| C6 | C7 | H16 | 107.4° | 109.7° |
| C6 | C7 | H15 | 107.5° | 109.4° |
| C7 | C6 | H14 | 107.5° | 109.6° |
| C7 | C6 | H13 | 107.5° | 109.6° |
| C6 | N1 | C5 | 120.4° | 120.9° |
| C6 | N1 | C12 | 118.6° | 118.2° |
| N1 | C6 | H14 | 107.5° | 109.6° |
| N1 | C6 | H13 | 107.5° | 109.6° |
| C16 | C14 | N2 | 120.0° | 120.8° |
| C14 | C16 | C17 | 120.1° | 119.1° |
| C14 | C16 | H22 | 119.9° | 120.4° |
| C14 | N2 | C13 | 120.0° | 121.7° |
| O | C5 | N1 | 120.0° | 120.0° |
| O | C5 | C4 | 118.9° | 120.0° |
| C16 | C17 | C18 | 120.1° | 118.4° |
| C17 | C16 | H22 | 119.9° | 120.4° |
| C16 | C17 | H23 | 120.0° | 120.8° |
| C7 | C8 | S | 124.9° | 125.1° |
| C7 | C8 | C9 | 124.2° | 125.1° |
| C8 | C7 | H16 | 107.4° | 109.6° |
| C8 | C7 | H15 | 107.4° | 109.6° |
| N2 | C13 | C18 | 120.1° | 120.8° |
| N2 | C13 | C12 | 120.9° | 119.6° |
| C5 | N1 | C12 | 121.0° | 120.9° |
| N1 | C5 | C4 | 121.1° | 120.0° |
| N1 | C12 | C13 | 107.8° | 109.8° |
| N1 | C12 | C9 | 109.5° | 107.8° |
| N1 | C12 | H | 109.2° | 109.8° |
| C5 | C4 | N | 108.8° | 109.5° |
| C5 | C4 | H11 | 109.6° | 109.4° |
| C5 | C4 | H12 | 109.6° | 109.4° |
| C17 | C18 | C13 | 119.7° | 119.2° |
| C18 | C17 | H23 | 119.9° | 120.8° |
| C17 | C18 | H24 | 120.1° | 120.5° |
| C18 | C13 | C12 | 119.0° | 119.6° |
| C13 | C18 | H24 | 120.1° | 120.4° |
| C13 | C12 | C9 | 111.2° | 109.8° |
| C13 | C12 | H | 109.9° | 109.9° |
| S | C8 | C9 | 110.9° | 109.8° |
| C8 | S | C11 | 83.2° | 91.2° |
| C8 | C9 | C12 | 119.6° | 122.8° |
| C8 | C9 | C10 | 102.9° | 113.8° |
| C4 | N | C3 | 112.7° | 111.0° |
| N | C4 | H11 | 109.6° | 109.5° |
| N | C4 | H12 | 109.6° | 109.5° |
| C4 | N | H10 | 108.6° | 111.0° |
| N | C3 | C1 | 108.8° | 109.5° |
| N | C3 | H8 | 109.6° | 109.5° |
| N | C3 | H9 | 109.6° | 109.4° |
| C3 | N | H10 | 108.7° | 111.0° |
| C12 | C9 | C10 | 137.5° | 123.4° |
| C9 | C12 | H | 109.2° | 109.8° |
| S | C11 | C10 | 121.4° | 109.5° |
| S | C11 | H18 | 119.3° | 125.3° |
| C9 | C10 | C11 | 121.6° | 115.6° |
| C9 | C10 | H17 | 119.2° | 122.2° |
| C3 | C1 | C2 | 109.8° | 109.5° |
| C3 | C1 | C | 110.1° | 109.5° |
| C3 | C1 | H4 | 109.3° | 109.5° |
| C1 | C3 | H8 | 109.6° | 109.5° |
| C1 | C3 | H9 | 109.6° | 109.5° |
| C2 | C1 | C | 108.6° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C | C1 | H4 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C11 | C10 | H17 | 119.2° | 122.2° |
| C10 | C11 | H18 | 119.3° | 125.2° |
| H16 | C7 | H15 | 109.5° | 109.5° |
| H14 | C6 | H13 | 109.5° | 109.8° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H7 | C2 | H5 | 109.5° | 109.4° |
| H7 | C2 | H6 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H1 | 109.4° | 109.4° |
| H3 | C | H1 | 109.5° | 109.5° |
| H21 | C15 | H20 | 109.5° | 109.5° |
| H21 | C15 | H19 | 109.4° | 109.5° |
| H20 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | N2 | 179.9° | 179.9° |
| C15 | C14 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | N2 | C13 | 179.8° | 180.0° |
| C14 | C15 | H21 | H20 | 120.0° | 120.0° |
| C14 | C15 | H21 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| C15 | C14 | C16 | H22 | 0.1° | 0.1° |
| C7 | C6 | N1 | H14 | 121.1° | 119.8° |
| C7 | C6 | N1 | H13 | 121.1° | 119.7° |
| C6 | C7 | C8 | H16 | 121.1° | 120.1° |
| C6 | C7 | C8 | H15 | 121.2° | 119.8° |
| C7 | C6 | N1 | C5 | 137.7° | 115.1° |
| C7 | C6 | N1 | C12 | 42.5° | 64.6° |
| C6 | C7 | C8 | S | 178.7° | 161.6° |
| C6 | C7 | C8 | C9 | 1.3° | 18.4° |
| C6 | C7 | H16 | H15 | 116.4° | 120.1° |
| C7 | C6 | H14 | H13 | 116.5° | 120.5° |
| C6 | N1 | C5 | O | 0.2° | 179.7° |
| N1 | C6 | C7 | C8 | 18.9° | 45.5° |
| C6 | N1 | C5 | C12 | 179.8° | 179.7° |
| C6 | N1 | C5 | C4 | 179.9° | 0.3° |
| C6 | N1 | C12 | C13 | 80.3° | 74.7° |
| C6 | N1 | C12 | C9 | 40.8° | 44.9° |
| N1 | C6 | C7 | H16 | 140.1° | 74.5° |
| N1 | C6 | C7 | H15 | 102.2° | 165.4° |
| N1 | C6 | H14 | H13 | 116.5° | 120.4° |
| C6 | N1 | C12 | H | 160.3° | 164.4° |
| C14 | C16 | C17 | H22 | 180.0° | 179.9° |
| C16 | C14 | N2 | C13 | 0.1° | 0.0° |
| C14 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C14 | C15 | H21 | 179.9° | 90.0° |
| C16 | C14 | C15 | H20 | 59.9° | 150.0° |
| C16 | C14 | C15 | H19 | 60.1° | 30.0° |
| C14 | C16 | C17 | H23 | 180.0° | 180.0° |
| N2 | C14 | C16 | C17 | 0.0° | 0.1° |
| C14 | N2 | C13 | C18 | 0.1° | 0.0° |
| C14 | N2 | C13 | C12 | 179.6° | 179.9° |
| N2 | C14 | C15 | H21 | 0.0° | 90.1° |
| N2 | C14 | C15 | H20 | 120.0° | 29.9° |
| N2 | C14 | C15 | H19 | 120.0° | 149.9° |
| N2 | C14 | C16 | H22 | 180.0° | 180.0° |
| O | C5 | N1 | C4 | 179.7° | 180.0° |
| O | C5 | N1 | C12 | 180.0° | 0.0° |
| O | C5 | C4 | N | 16.4° | 0.0° |
| O | C5 | C4 | H11 | 136.3° | 120.0° |
| O | C5 | C4 | H12 | 103.5° | 120.0° |
| C16 | C17 | C18 | H23 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.0° | 0.1° |
| C16 | C17 | C18 | H24 | 180.0° | 179.9° |
| C7 | C8 | S | C9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 0.1° | 0.9° |
| C7 | C8 | S | C11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 179.6° |
| C8 | C7 | H16 | H15 | 116.4° | 120.2° |
| C8 | C7 | C6 | H14 | 140.0° | 74.2° |
| C8 | C7 | C6 | H13 | 102.1° | 165.2° |
| N2 | C13 | C12 | N1 | 74.1° | 25.0° |
| N2 | C13 | C18 | C17 | 0.1° | 0.0° |
| N2 | C13 | C18 | C12 | 179.4° | 179.9° |
| N2 | C13 | C12 | C9 | 45.9° | 93.4° |
| N2 | C13 | C12 | H | 166.9° | 145.8° |
| N2 | C13 | C18 | H24 | 179.9° | 180.0° |
| C5 | N1 | C12 | C13 | 99.5° | 105.6° |
| N1 | C5 | C4 | N | 163.9° | 180.0° |
| C5 | N1 | C12 | C9 | 139.4° | 134.8° |
| C5 | N1 | C6 | H14 | 16.6° | 125.2° |
| C5 | N1 | C6 | H13 | 101.2° | 4.6° |
| N1 | C5 | C4 | H11 | 44.0° | 60.0° |
| N1 | C5 | C4 | H12 | 76.2° | 59.9° |
| C5 | N1 | C12 | H | 19.9° | 15.3° |
| C12 | N1 | C5 | C4 | 0.3° | 180.0° |
| N1 | C12 | C13 | C18 | 105.3° | 155.0° |
| N1 | C12 | C13 | C9 | 120.0° | 118.3° |
| N1 | C12 | C13 | H | 118.9° | 120.9° |
| N1 | C12 | C9 | C8 | 20.1° | 11.7° |
| N1 | C12 | C9 | H | 119.5° | 119.6° |
| N1 | C12 | C9 | C10 | 159.6° | 168.8° |
| C12 | N1 | C6 | H14 | 163.6° | 55.1° |
| C12 | N1 | C6 | H13 | 78.6° | 175.7° |
| C5 | C4 | N | H11 | 119.9° | 120.0° |
| C5 | C4 | N | H12 | 119.9° | 120.0° |
| C5 | C4 | N | C3 | 122.0° | 180.0° |
| C5 | C4 | H11 | H12 | 120.3° | 120.0° |
| C5 | C4 | N | H10 | 1.6° | 56.0° |
| C17 | C18 | C13 | H24 | 180.0° | 180.0° |
| C17 | C18 | C13 | C12 | 179.5° | 179.9° |
| C18 | C17 | C16 | H22 | 179.9° | 180.0° |
| C18 | C13 | C12 | C9 | 134.7° | 86.7° |
| C18 | C13 | C12 | H | 13.6° | 34.1° |
| C13 | C18 | C17 | H23 | 180.0° | 180.0° |
| C13 | C12 | C9 | C8 | 98.8° | 107.8° |
| C13 | C12 | C9 | H | 121.5° | 120.9° |
| C13 | C12 | C9 | C10 | 81.4° | 71.6° |
| C12 | C13 | C18 | H24 | 0.5° | 0.1° |
| S | C8 | C9 | C12 | 179.9° | 179.1° |
| S | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | S | C11 | C10 | 0.1° | 0.2° |
| S | C8 | C7 | H16 | 60.2° | 78.3° |
| S | C8 | C7 | H15 | 57.5° | 41.9° |
| C8 | S | C11 | H18 | 179.9° | 179.9° |
| C8 | C9 | C12 | C10 | 179.7° | 179.5° |
| C9 | C8 | S | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | H16 | 119.9° | 101.7° |
| C9 | C8 | C7 | H15 | 122.4° | 138.1° |
| C8 | C9 | C10 | H17 | 179.8° | 179.7° |
| C8 | C9 | C12 | H | 139.7° | 131.3° |
| C4 | N | C3 | H10 | 120.4° | 124.0° |
| C4 | N | C3 | C1 | 139.5° | 180.0° |
| N | C4 | H11 | H12 | 120.3° | 120.0° |
| C4 | N | C3 | H8 | 19.6° | 60.0° |
| C4 | N | C3 | H9 | 100.6° | 60.0° |
| N | C3 | C1 | H8 | 119.9° | 120.0° |
| N | C3 | C1 | H9 | 119.9° | 120.0° |
| N | C3 | C1 | C2 | 56.2° | 65.0° |
| N | C3 | C1 | C | 175.8° | 175.0° |
| N | C3 | C1 | H4 | 63.9° | 55.0° |
| C3 | N | C4 | H11 | 118.1° | 60.0° |
| C3 | N | C4 | H12 | 2.1° | 60.0° |
| N | C3 | H8 | H9 | 120.3° | 120.0° |
| C12 | C9 | C10 | C11 | 180.0° | 179.2° |
| C12 | C9 | C10 | H17 | 0.1° | 0.8° |
| S | C11 | C10 | C9 | 0.2° | 0.1° |
| S | C11 | C10 | H18 | 180.0° | 180.0° |
| S | C11 | C10 | H17 | 179.8° | 179.9° |
| C9 | C10 | C11 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | H18 | 179.8° | 179.9° |
| C10 | C9 | C12 | H | 40.1° | 49.2° |
| C3 | C1 | C2 | C | 120.5° | 120.0° |
| C3 | C1 | C2 | H4 | 120.0° | 120.0° |
| C3 | C1 | C | H4 | 120.2° | 120.0° |
| C1 | C3 | H8 | H9 | 120.3° | 120.0° |
| C3 | C1 | C2 | H7 | 180.0° | 60.0° |
| C3 | C1 | C2 | H5 | 60.0° | 180.0° |
| C3 | C1 | C2 | H6 | 60.0° | 60.0° |
| C1 | C3 | N | H10 | 100.1° | 56.1° |
| C3 | C1 | C | H2 | 180.0° | 60.0° |
| C3 | C1 | C | H3 | 60.0° | 59.9° |
| C3 | C1 | C | H1 | 60.0° | 180.0° |
| C2 | C1 | C | H4 | 119.5° | 120.0° |
| C2 | C1 | C3 | H8 | 63.7° | 175.0° |
| C2 | C1 | C3 | H9 | 176.1° | 55.0° |
| C1 | C2 | H7 | H5 | 120.0° | 120.0° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H2 | 59.7° | 60.0° |
| C2 | C1 | C | H3 | 60.3° | 180.0° |
| C2 | C1 | C | H1 | 179.7° | 60.0° |
| C | C1 | C3 | H8 | 55.9° | 55.0° |
| C | C1 | C3 | H9 | 64.3° | 65.0° |
| C | C1 | C2 | H7 | 59.5° | 60.0° |
| C | C1 | C2 | H5 | 179.5° | 59.9° |
| C | C1 | C2 | H6 | 60.5° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.1° |
| H16 | C7 | C6 | H14 | 98.8° | 165.8° |
| H16 | C7 | C6 | H13 | 19.0° | 45.2° |
| H15 | C7 | C6 | H14 | 18.9° | 45.6° |
| H15 | C7 | C6 | H13 | 136.7° | 74.9° |
| H4 | C1 | C3 | H8 | 176.2° | 65.0° |
| H4 | C1 | C3 | H9 | 56.0° | 175.0° |
| H4 | C1 | C2 | H7 | 60.0° | 179.9° |
| H4 | C1 | C2 | H5 | 60.1° | 60.0° |
| H4 | C1 | C2 | H6 | 180.0° | 60.0° |
| H4 | C1 | C | H2 | 59.8° | 180.0° |
| H4 | C1 | C | H3 | 179.7° | 60.1° |
| H4 | C1 | C | H1 | 60.2° | 60.0° |
| H11 | C4 | N | H10 | 121.5° | 176.0° |
| H12 | C4 | N | H10 | 118.3° | 63.9° |
| H8 | C3 | N | H10 | 140.0° | 64.0° |
| H9 | C3 | N | H10 | 19.8° | 176.0° |
| H7 | C2 | H5 | H6 | 120.0° | 120.0° |
| H2 | C | H3 | H1 | 119.9° | 120.0° |
| H17 | C10 | C11 | H18 | 0.2° | 0.1° |
| H21 | C15 | H20 | H19 | 120.0° | 120.1° |
| H22 | C16 | C17 | H23 | 0.0° | 0.1° |
| H23 | C17 | C18 | H24 | 0.0° | 0.0° |
