1S2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C09 | sing | 1.51Å | 1.52Å | |
| C20 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.41Å | 1.36Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.35Å | Aromatic |
| N22 | C02 | sing | 1.38Å | 1.44Å | |
| N03 | C02 | doub | 1.32Å | 1.45Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.43Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C04 | sing | 1.48Å | 1.50Å | |
| C10 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.33Å | 1.45Å | Aromatic |
| N07 | N11 | sing | 1.40Å | 1.38Å | Aromatic |
| N07 | C18 | sing | 1.46Å | 1.46Å | |
| C04 | C05 | doub | 1.40Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| N01 | C06 | doub | 1.33Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.47Å | Aromatic |
| C06 | CL1 | sing | 1.74Å | 1.76Å | |
| C16 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C20 | C17 | 108.0° | 109.4° |
| C20 | C09 | C08 | 127.4° | 126.1° |
| C20 | C09 | C10 | 126.0° | 126.1° |
| C09 | C20 | H13 | 109.8° | 109.4° |
| C09 | C20 | H14 | 109.9° | 109.5° |
| C20 | C17 | C12 | 119.2° | 120.0° |
| C20 | C17 | C16 | 121.6° | 120.0° |
| C17 | C20 | H13 | 109.8° | 109.4° |
| C17 | C20 | H14 | 109.8° | 109.5° |
| C19 | C08 | C09 | 125.4° | 126.0° |
| C19 | C08 | N07 | 125.9° | 126.0° |
| C08 | C19 | H10 | 109.5° | 109.5° |
| C08 | C19 | H11 | 109.5° | 109.5° |
| C08 | C19 | H12 | 109.5° | 109.5° |
| C08 | C09 | C10 | 106.7° | 107.8° |
| C09 | C08 | N07 | 108.7° | 108.0° |
| C09 | C10 | C04 | 131.0° | 126.0° |
| C09 | C10 | N11 | 108.9° | 107.9° |
| C08 | N07 | N11 | 106.7° | 108.1° |
| C08 | N07 | C18 | 130.4° | 126.0° |
| N22 | C02 | N03 | 122.0° | 119.1° |
| N22 | C02 | N01 | 118.8° | 119.2° |
| C02 | N22 | H15 | 109.5° | 119.9° |
| C02 | N22 | H16 | 109.4° | 120.0° |
| C02 | N03 | C04 | 119.8° | 120.6° |
| N03 | C02 | N01 | 119.2° | 121.7° |
| N03 | C04 | C10 | 123.2° | 120.5° |
| N03 | C04 | C05 | 121.4° | 119.0° |
| C12 | C17 | C16 | 119.2° | 120.0° |
| C17 | C12 | C13 | 120.4° | 120.0° |
| C17 | C12 | H2 | 119.8° | 120.1° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C17 | C16 | H6 | 119.8° | 120.0° |
| C04 | C10 | N11 | 120.1° | 126.1° |
| C10 | C04 | C05 | 115.4° | 120.5° |
| C10 | N11 | N07 | 109.0° | 108.1° |
| C02 | N01 | C06 | 121.8° | 121.0° |
| N11 | N07 | C18 | 122.9° | 125.9° |
| N07 | C18 | H7 | 109.5° | 109.6° |
| N07 | C18 | H8 | 109.5° | 109.5° |
| N07 | C18 | H9 | 109.5° | 109.5° |
| C04 | C05 | C06 | 117.6° | 118.4° |
| C04 | C05 | H1 | 121.2° | 120.8° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C13 | C12 | H2 | 119.8° | 120.0° |
| C12 | C13 | H3 | 119.8° | 120.0° |
| N01 | C06 | C05 | 120.1° | 119.2° |
| N01 | C06 | CL1 | 115.9° | 120.4° |
| C05 | C06 | CL1 | 124.0° | 120.4° |
| C06 | C05 | H1 | 121.2° | 120.7° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | H5 | 119.7° | 120.0° |
| C15 | C16 | H6 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C14 | C13 | H3 | 119.7° | 120.0° |
| C13 | C14 | H4 | 120.5° | 120.0° |
| C15 | C14 | H4 | 120.5° | 120.0° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| H7 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | N22 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C20 | C17 | H13 | 119.8° | 119.9° |
| C09 | C20 | C17 | H14 | 119.8° | 120.0° |
| C20 | C09 | C08 | C19 | 0.3° | 0.2° |
| C20 | C09 | C08 | C10 | 179.6° | 179.9° |
| C20 | C09 | C08 | N07 | 179.7° | 180.0° |
| C09 | C20 | C17 | C12 | 93.3° | 90.0° |
| C09 | C20 | C17 | C16 | 86.9° | 89.5° |
| C20 | C09 | C10 | C04 | 1.3° | 0.1° |
| C20 | C09 | C10 | N11 | 179.4° | 180.0° |
| C09 | C20 | H13 | H14 | 120.7° | 120.1° |
| C17 | C20 | C09 | C08 | 90.5° | 90.1° |
| C17 | C20 | C09 | C10 | 89.0° | 90.0° |
| C20 | C17 | C12 | C16 | 179.8° | 179.4° |
| C20 | C17 | C12 | C13 | 179.3° | 180.0° |
| C20 | C17 | C16 | C15 | 179.6° | 180.0° |
| C20 | C17 | C12 | H2 | 0.7° | 0.3° |
| C20 | C17 | C16 | H6 | 0.4° | 0.3° |
| C17 | C20 | H13 | H14 | 120.7° | 120.0° |
| C19 | C08 | C09 | N07 | 179.4° | 179.8° |
| C19 | C08 | C09 | C10 | 179.2° | 179.7° |
| C19 | C08 | N07 | N11 | 179.0° | 179.7° |
| C19 | C08 | N07 | C18 | 0.5° | 0.2° |
| C08 | C19 | H10 | H11 | 120.0° | 120.0° |
| C08 | C19 | H10 | H12 | 120.0° | 120.0° |
| C08 | C19 | H11 | H12 | 120.0° | 120.0° |
| C08 | C09 | C10 | C04 | 179.1° | 180.0° |
| C08 | C09 | C10 | N11 | 0.1° | 0.0° |
| C09 | C08 | N07 | N11 | 0.4° | 0.0° |
| C09 | C08 | N07 | C18 | 178.9° | 179.9° |
| C09 | C08 | C19 | H10 | 89.6° | 90.3° |
| C09 | C08 | C19 | H11 | 150.4° | 29.7° |
| C09 | C08 | C19 | H12 | 30.3° | 149.7° |
| C08 | C09 | C20 | H13 | 29.2° | 150.0° |
| C08 | C09 | C20 | H14 | 149.7° | 29.9° |
| C10 | C09 | C08 | N07 | 0.2° | 0.1° |
| C09 | C10 | C04 | N03 | 6.9° | 25.1° |
| C09 | C10 | C04 | N11 | 179.1° | 180.0° |
| C09 | C10 | N11 | N07 | 0.4° | 0.0° |
| C09 | C10 | C04 | C05 | 172.8° | 155.0° |
| C10 | C09 | C20 | H13 | 151.3° | 29.9° |
| C10 | C09 | C20 | H14 | 30.8° | 150.0° |
| C08 | N07 | N11 | C10 | 0.5° | 0.0° |
| C08 | N07 | N11 | C18 | 178.6° | 179.9° |
| C08 | N07 | C18 | H7 | 178.3° | 89.9° |
| C08 | N07 | C18 | H8 | 61.7° | 150.1° |
| C08 | N07 | C18 | H9 | 58.3° | 30.1° |
| N07 | C08 | C19 | H10 | 89.6° | 90.0° |
| N07 | C08 | C19 | H11 | 30.3° | 150.0° |
| N07 | C08 | C19 | H12 | 150.4° | 30.0° |
| N22 | C02 | N03 | N01 | 179.9° | 179.7° |
| N22 | C02 | N03 | C04 | 178.9° | 179.7° |
| N22 | C02 | N01 | C06 | 179.0° | 179.7° |
| C02 | N22 | H15 | H16 | 120.0° | 179.9° |
| C02 | N03 | C04 | C10 | 179.8° | 180.0° |
| C02 | N03 | C04 | C05 | 0.1° | 0.0° |
| N03 | C02 | N01 | C06 | 0.9° | 0.0° |
| N03 | C02 | N22 | H15 | 0.0° | 179.7° |
| N03 | C02 | N22 | H16 | 120.0° | 0.3° |
| N03 | C04 | C10 | C05 | 179.7° | 179.9° |
| N03 | C04 | C10 | N11 | 173.9° | 155.0° |
| C04 | N03 | C02 | N01 | 1.0° | 0.0° |
| N03 | C04 | C05 | C06 | 0.9° | 0.0° |
| N03 | C04 | C05 | H1 | 179.1° | 179.9° |
| C17 | C12 | C13 | H2 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.6° | 0.5° |
| C17 | C12 | C13 | C14 | 0.6° | 0.3° |
| C17 | C12 | C13 | H3 | 179.4° | 179.7° |
| C12 | C17 | C16 | H6 | 179.4° | 179.7° |
| C12 | C17 | C20 | H13 | 26.5° | 30.0° |
| C12 | C17 | C20 | H14 | 146.9° | 150.0° |
| C16 | C17 | C12 | C13 | 0.9° | 0.6° |
| C17 | C16 | C15 | H6 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | C17 | C12 | H2 | 179.1° | 179.7° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C16 | C17 | C20 | H13 | 153.3° | 150.6° |
| C16 | C17 | C20 | H14 | 32.9° | 30.6° |
| C04 | C10 | N11 | N07 | 178.9° | 180.0° |
| C10 | C04 | C05 | C06 | 178.8° | 180.0° |
| C10 | C04 | C05 | H1 | 1.2° | 0.1° |
| C10 | N11 | N07 | C18 | 179.1° | 179.9° |
| N11 | C10 | C04 | C05 | 6.4° | 25.0° |
| C02 | N01 | C06 | C05 | 0.2° | 0.0° |
| C02 | N01 | C06 | CL1 | 179.6° | 180.0° |
| N01 | C02 | N22 | H15 | 179.9° | 0.0° |
| N01 | C02 | N22 | H16 | 60.1° | 179.9° |
| N11 | N07 | C18 | H7 | 0.0° | 89.9° |
| N11 | N07 | C18 | H8 | 120.0° | 30.1° |
| N11 | N07 | C18 | H9 | 120.0° | 150.0° |
| N07 | C18 | H7 | H8 | 120.0° | 120.0° |
| N07 | C18 | H7 | H9 | 120.0° | 120.1° |
| N07 | C18 | H8 | H9 | 120.0° | 120.0° |
| C04 | C05 | C06 | N01 | 1.1° | 0.0° |
| C04 | C05 | C06 | H1 | 180.0° | 179.9° |
| C04 | C05 | C06 | CL1 | 179.5° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | NaN° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| N01 | C06 | C05 | CL1 | 179.4° | 180.0° |
| N01 | C06 | C05 | H1 | 178.9° | 179.9° |
| CL1 | C06 | C05 | H1 | 0.5° | 0.1° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H4 | 179.7° | 180.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H2 | 179.4° | 180.0° |
| C13 | C14 | C15 | H5 | 179.7° | 180.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| H2 | C12 | C13 | H3 | 0.6° | 0.0° |
| H3 | C13 | C14 | H4 | 0.0° | 0.0° |
| H4 | C14 | C15 | H5 | 0.3° | 0.1° |
| H5 | C15 | C16 | H6 | 0.0° | 0.0° |
| H7 | C18 | H8 | H9 | 120.0° | 119.9° |
| H10 | C19 | H11 | H12 | 119.9° | 120.0° |
