2A2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | C1 | sing | 1.81Å | 1.77Å | |
| C15 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| SD | HSD | sing | 1.34Å | 1.30Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N19 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C24 | N19 | sing | 1.47Å | 1.45Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| N22 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C25 | N22 | sing | 1.40Å | 1.41Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C30 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| CL99 | C29 | sing | 1.74Å | 1.80Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SD | C1 | C15 | 108.4° | 109.5° |
| SD | C1 | H1 | 109.8° | 109.5° |
| SD | C1 | H1A | 109.8° | 109.5° |
| C1 | SD | HSD | 102.0° | 103.0° |
| C15 | C1 | H1 | 109.8° | 109.5° |
| C15 | C1 | H1A | 109.8° | 109.4° |
| C1 | C15 | C16 | 111.1° | 109.5° |
| C1 | C15 | H15 | 109.0° | 109.4° |
| C1 | C15 | H15A | 108.9° | 109.5° |
| H1 | C1 | H1A | 109.1° | 109.4° |
| C16 | C15 | H15 | 108.9° | 109.5° |
| C16 | C15 | H15A | 108.9° | 109.5° |
| C15 | C16 | C17 | 109.8° | 109.4° |
| C15 | C16 | H16 | 109.4° | 109.5° |
| C15 | C16 | H16A | 109.4° | 109.5° |
| H15 | C15 | H15A | 110.0° | 109.5° |
| C17 | C16 | H16 | 109.4° | 109.5° |
| C17 | C16 | H16A | 109.3° | 109.4° |
| C16 | C17 | N19 | 118.1° | 120.0° |
| C16 | C17 | O18 | 119.6° | 120.0° |
| H16 | C16 | H16A | 109.6° | 109.4° |
| N19 | C17 | O18 | 122.2° | 120.0° |
| C17 | N19 | C24 | 119.6° | 120.9° |
| C17 | N19 | C20 | 122.9° | 120.9° |
| C24 | N19 | C20 | 117.5° | 118.2° |
| N19 | C24 | C23 | 105.2° | 108.8° |
| N19 | C24 | H24 | 110.9° | 109.7° |
| N19 | C24 | H24A | 110.9° | 109.3° |
| N19 | C20 | C21 | 111.6° | 108.5° |
| N19 | C20 | H20 | 108.8° | 109.7° |
| N19 | C20 | H20A | 108.7° | 109.6° |
| C21 | C20 | H20 | 108.7° | 109.6° |
| C21 | C20 | H20A | 108.7° | 109.7° |
| C20 | C21 | N22 | 110.4° | 109.3° |
| C20 | C21 | H21 | 109.2° | 109.5° |
| C20 | C21 | H21A | 109.2° | 109.5° |
| H20 | C20 | H20A | 110.2° | 109.6° |
| N22 | C21 | H21 | 109.2° | 109.5° |
| N22 | C21 | H21A | 109.2° | 109.5° |
| C21 | N22 | C25 | 121.2° | 111.0° |
| C21 | N22 | C23 | 121.1° | 111.3° |
| H21 | C21 | H21A | 109.8° | 109.5° |
| C25 | N22 | C23 | 117.7° | 111.0° |
| N22 | C25 | C30 | 118.5° | 120.1° |
| N22 | C25 | C26 | 122.4° | 120.1° |
| N22 | C23 | C24 | 106.3° | 109.4° |
| N22 | C23 | H23 | 110.5° | 109.5° |
| N22 | C23 | H23A | 110.5° | 109.5° |
| C24 | C23 | H23 | 110.5° | 109.6° |
| C24 | C23 | H23A | 110.5° | 109.3° |
| C23 | C24 | H24 | 110.9° | 109.6° |
| C23 | C24 | H24A | 110.9° | 109.7° |
| H23 | C23 | H23A | 108.4° | 109.5° |
| H24 | C24 | H24A | 108.0° | 109.7° |
| C30 | C25 | C26 | 119.1° | 119.8° |
| C25 | C30 | C29 | 121.1° | 119.9° |
| C25 | C30 | H30 | 119.4° | 120.0° |
| C25 | C26 | C27 | 119.8° | 119.9° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.1° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C26 | C27 | H27 | 119.6° | 119.9° |
| C28 | C27 | H27 | 119.6° | 119.9° |
| C27 | C28 | C29 | 119.2° | 120.1° |
| C27 | C28 | H28 | 120.4° | 119.9° |
| C29 | C28 | H28 | 120.4° | 120.0° |
| C28 | C29 | CL99 | 121.0° | 120.0° |
| C28 | C29 | C30 | 119.9° | 120.1° |
| CL99 | C29 | C30 | 119.2° | 120.0° |
| C29 | C30 | H30 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | C1 | C15 | H1 | 120.0° | 120.0° |
| SD | C1 | C15 | H1A | 120.0° | 120.0° |
| SD | C1 | H1 | H1A | 120.4° | 120.0° |
| SD | C1 | C15 | C16 | 167.8° | 180.0° |
| SD | C1 | C15 | H15 | 47.8° | 60.0° |
| SD | C1 | C15 | H15A | 72.2° | 60.0° |
| C15 | C1 | H1 | H1A | 120.4° | 120.0° |
| C15 | C1 | SD | HSD | 180.0° | 180.0° |
| C1 | C15 | C16 | H15 | 120.0° | 120.0° |
| C1 | C15 | C16 | H15A | 120.0° | 120.0° |
| C1 | C15 | H15 | H15A | 119.3° | 120.0° |
| C1 | C15 | C16 | C17 | 171.8° | 180.0° |
| C1 | C15 | C16 | H16 | 51.8° | 60.0° |
| C1 | C15 | C16 | H16A | 68.2° | 60.0° |
| H1 | C1 | SD | HSD | 60.0° | 59.9° |
| H1 | C1 | C15 | C16 | 72.2° | 60.0° |
| H1 | C1 | C15 | H15 | 167.8° | 180.0° |
| H1 | C1 | C15 | H15A | 47.7° | 60.0° |
| H1A | C1 | SD | HSD | 60.0° | 60.0° |
| H1A | C1 | C15 | C16 | 47.8° | 60.0° |
| H1A | C1 | C15 | H15 | 72.2° | 60.0° |
| H1A | C1 | C15 | H15A | 167.8° | 180.0° |
| C16 | C15 | H15 | H15A | 119.3° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.1° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 119.9° | 120.0° |
| C15 | C16 | C17 | N19 | 84.1° | 180.0° |
| C15 | C16 | C17 | O18 | 95.3° | 0.0° |
| H15 | C15 | C16 | C17 | 68.2° | 60.0° |
| H15 | C15 | C16 | H16 | 171.8° | 179.9° |
| H15 | C15 | C16 | H16A | 51.8° | 59.9° |
| H15A | C15 | C16 | C17 | 51.8° | 60.0° |
| H15A | C15 | C16 | H16 | 68.2° | 60.0° |
| H15A | C15 | C16 | H16A | 171.8° | 180.0° |
| C17 | C16 | H16 | H16A | 119.8° | 120.0° |
| C16 | C17 | N19 | O18 | 179.4° | 179.9° |
| C16 | C17 | N19 | C24 | 179.8° | 0.2° |
| C16 | C17 | N19 | C20 | 0.2° | 180.0° |
| H16 | C16 | C17 | N19 | 155.9° | 59.9° |
| H16 | C16 | C17 | O18 | 24.7° | 120.0° |
| H16A | C16 | C17 | N19 | 35.9° | 60.1° |
| H16A | C16 | C17 | O18 | 144.7° | 120.0° |
| C17 | N19 | C24 | C20 | 179.7° | 179.8° |
| C17 | N19 | C20 | C21 | 179.5° | 128.8° |
| C17 | N19 | C20 | H20 | 59.5° | 111.4° |
| C17 | N19 | C20 | H20A | 60.5° | 9.0° |
| C17 | N19 | C24 | C23 | 124.9° | 128.9° |
| C17 | N19 | C24 | H24 | 4.9° | 9.0° |
| C17 | N19 | C24 | H24A | 115.1° | 111.4° |
| O18 | C17 | N19 | C24 | 0.8° | 179.7° |
| O18 | C17 | N19 | C20 | 179.5° | 0.1° |
| C24 | N19 | C20 | C21 | 0.1° | 50.9° |
| C24 | N19 | C20 | H20 | 120.1° | 68.8° |
| C24 | N19 | C20 | H20A | 119.9° | 170.8° |
| N19 | C24 | C23 | N22 | 66.5° | 53.6° |
| N19 | C24 | C23 | H24 | 120.0° | 120.0° |
| N19 | C24 | C23 | H24A | 120.0° | 119.5° |
| N19 | C24 | C23 | H23 | 173.5° | 173.7° |
| N19 | C24 | C23 | H23A | 53.5° | 66.3° |
| N19 | C24 | H24 | H24A | 121.7° | 120.1° |
| N19 | C20 | C21 | H20 | 120.0° | 119.8° |
| N19 | C20 | C21 | H20A | 120.0° | 119.8° |
| N19 | C20 | H20 | H20A | 119.1° | 120.4° |
| N19 | C20 | C21 | N22 | 42.9° | 53.9° |
| N19 | C20 | C21 | H21 | 77.1° | 173.8° |
| N19 | C20 | C21 | H21A | 162.9° | 66.1° |
| C20 | N19 | C24 | C23 | 55.4° | 50.9° |
| C20 | N19 | C24 | H24 | 175.5° | 170.8° |
| C20 | N19 | C24 | H24A | 64.5° | 68.8° |
| C21 | C20 | H20 | H20A | 119.1° | 120.5° |
| C20 | C21 | N22 | H21 | 120.0° | 119.9° |
| C20 | C21 | N22 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 119.6° | 120.1° |
| C20 | C21 | N22 | C25 | 147.9° | 172.7° |
| C20 | C21 | N22 | C23 | 30.0° | 63.1° |
| H20 | C20 | C21 | N22 | 162.9° | 65.9° |
| H20 | C20 | C21 | H21 | 42.9° | 54.0° |
| H20 | C20 | C21 | H21A | 77.1° | 174.1° |
| H20A | C20 | C21 | N22 | 77.1° | 173.6° |
| H20A | C20 | C21 | H21 | 162.9° | 66.4° |
| H20A | C20 | C21 | H21A | 42.9° | 53.7° |
| N22 | C21 | H21 | H21A | 119.6° | 120.0° |
| C21 | N22 | C25 | C23 | 177.9° | 124.3° |
| C21 | N22 | C23 | C24 | 24.6° | 63.0° |
| C21 | N22 | C23 | H23 | 144.6° | 177.0° |
| C21 | N22 | C23 | H23A | 95.4° | 56.8° |
| C21 | N22 | C25 | C30 | 170.8° | 0.2° |
| C21 | N22 | C25 | C26 | 8.4° | 180.0° |
| H21 | C21 | N22 | C25 | 92.1° | 52.8° |
| H21 | C21 | N22 | C23 | 90.0° | 176.9° |
| H21A | C21 | N22 | C25 | 27.9° | 67.3° |
| H21A | C21 | N22 | C23 | 150.0° | 56.9° |
| C25 | N22 | C23 | C24 | 157.4° | 172.9° |
| C25 | N22 | C23 | H23 | 37.4° | 52.8° |
| C25 | N22 | C23 | H23A | 82.6° | 67.3° |
| N22 | C25 | C30 | C26 | 179.3° | 179.8° |
| N22 | C25 | C26 | C27 | 179.4° | 179.9° |
| N22 | C25 | C26 | H26 | 0.6° | 0.0° |
| N22 | C25 | C30 | C29 | 179.5° | 179.7° |
| N22 | C25 | C30 | H30 | 0.5° | 0.2° |
| N22 | C23 | C24 | H23 | 120.0° | 120.1° |
| N22 | C23 | C24 | H23A | 120.0° | 119.9° |
| N22 | C23 | H23 | H23A | 121.3° | 120.1° |
| N22 | C23 | C24 | H24 | 173.5° | 173.6° |
| N22 | C23 | C24 | H24A | 53.5° | 65.9° |
| C23 | N22 | C25 | C30 | 7.1° | 124.6° |
| C23 | N22 | C25 | C26 | 173.6° | 55.7° |
| C24 | C23 | H23 | H23A | 121.3° | 119.9° |
| C23 | C24 | H24 | H24A | 121.7° | 120.5° |
| H23 | C23 | C24 | H24 | 53.5° | 66.4° |
| H23 | C23 | C24 | H24A | 66.5° | 54.2° |
| H23A | C23 | C24 | H24 | 66.5° | 53.7° |
| H23A | C23 | C24 | H24A | 173.5° | 174.2° |
| C30 | C25 | C26 | C27 | 0.2° | 0.3° |
| C30 | C25 | C26 | H26 | 179.8° | 179.8° |
| C25 | C30 | C29 | C28 | 0.1° | 0.6° |
| C25 | C30 | C29 | CL99 | 180.0° | 179.7° |
| C25 | C30 | C29 | H30 | 180.0° | 179.4° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| C26 | C25 | C30 | C29 | 0.2° | 0.6° |
| C26 | C25 | C30 | H30 | 179.7° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.5° | 0.1° |
| C26 | C27 | C28 | H28 | 179.5° | 180.0° |
| H26 | C26 | C27 | C28 | 179.8° | 179.9° |
| H26 | C26 | C27 | H27 | 0.2° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | CL99 | 179.6° | 179.9° |
| C27 | C28 | C29 | C30 | 0.4° | 0.3° |
| H27 | C27 | C28 | C29 | 179.4° | 180.0° |
| H27 | C27 | C28 | H28 | 0.5° | 0.0° |
| C28 | C29 | CL99 | C30 | 179.9° | 179.7° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| H28 | C28 | C29 | CL99 | 0.4° | 0.1° |
| H28 | C28 | C29 | C30 | 179.6° | 179.7° |
| CL99 | C29 | C30 | H30 | 0.0° | 0.2° |






