RAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.27Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.33Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.57Å | |
| C5 | C6 | doub | 1.38Å | 1.26Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | sing | 1.35Å | 1.29Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | C8 | sing | 1.47Å | 1.38Å | |
| N1 | C9 | sing | 1.46Å | 1.66Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C8 | HC83 | sing | 1.09Å | 1.11Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C9 | HC93 | sing | 1.09Å | 1.12Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C10 | O2 | doub | 1.22Å | 1.31Å | |
| C10 | O3 | sing | 1.35Å | 1.19Å | |
| O3 | C11 | sing | 1.45Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.63Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | doub | 1.38Å | 1.32Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.33Å | Aromatic |
| C13 | H13C | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.40Å | 1.32Å | Aromatic |
| C14 | H14C | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.40Å | 1.31Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.57Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16C | sing | 1.08Å | 1.10Å | |
| C17 | H17C | sing | 1.08Å | 1.10Å | |
| C18 | O4 | sing | 1.35Å | 1.26Å | |
| C18 | O5 | doub | 1.21Å | 1.28Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.5° | 120.4° |
| C2 | C1 | HC1 | 126.8° | 119.8° |
| C1 | C2 | C3 | 124.2° | 119.9° |
| C1 | C2 | HC2 | 115.7° | 120.0° |
| C6 | C1 | HC1 | 119.7° | 119.8° |
| C1 | C6 | C5 | 128.6° | 120.4° |
| C1 | C6 | HC6 | 115.9° | 119.9° |
| C3 | C2 | HC2 | 120.1° | 120.1° |
| C2 | C3 | C4 | 112.1° | 119.7° |
| C2 | C3 | C7 | 121.4° | 120.2° |
| C4 | C3 | C7 | 124.9° | 120.2° |
| C3 | C4 | C5 | 121.9° | 119.6° |
| C3 | C4 | N2 | 122.1° | 120.2° |
| C3 | C7 | N1 | 111.6° | 120.0° |
| C3 | C7 | O1 | 118.8° | 120.0° |
| C5 | C4 | N2 | 113.6° | 120.2° |
| C4 | C5 | C6 | 117.9° | 120.1° |
| C4 | C5 | HC5 | 126.1° | 119.9° |
| C4 | N2 | C10 | 123.6° | 120.0° |
| C4 | N2 | HN2 | 126.0° | 120.1° |
| C6 | C5 | HC5 | 116.1° | 120.0° |
| C5 | C6 | HC6 | 115.5° | 119.8° |
| N1 | C7 | O1 | 128.0° | 120.0° |
| C7 | N1 | C8 | 136.4° | 120.0° |
| C7 | N1 | C9 | 110.4° | 120.0° |
| C8 | N1 | C9 | 113.0° | 120.0° |
| N1 | C8 | HC81 | 103.0° | 109.5° |
| N1 | C8 | HC82 | 136.4° | 109.5° |
| N1 | C8 | HC83 | 103.0° | 109.4° |
| N1 | C9 | HC91 | 111.9° | 109.5° |
| N1 | C9 | HC92 | 110.4° | 109.5° |
| N1 | C9 | HC93 | 111.9° | 109.5° |
| HC81 | C8 | HC82 | 103.0° | 109.5° |
| HC81 | C8 | HC83 | 105.4° | 109.5° |
| HC82 | C8 | HC83 | 103.0° | 109.5° |
| HC91 | C9 | HC92 | 111.9° | 109.4° |
| HC91 | C9 | HC93 | 98.6° | 109.5° |
| HC92 | C9 | HC93 | 111.9° | 109.4° |
| C10 | N2 | HN2 | 110.4° | 120.0° |
| N2 | C10 | O2 | 111.5° | 120.0° |
| N2 | C10 | O3 | 121.5° | 120.0° |
| O2 | C10 | O3 | 127.0° | 120.0° |
| C10 | O3 | C11 | 116.9° | 120.0° |
| O3 | C11 | C12 | 115.2° | 109.4° |
| O3 | C11 | H111 | 110.1° | 109.4° |
| O3 | C11 | H112 | 110.1° | 109.5° |
| C12 | C11 | H111 | 110.1° | 109.5° |
| C12 | C11 | H112 | 110.1° | 109.5° |
| C11 | C12 | C13 | 119.9° | 119.8° |
| C11 | C12 | C17 | 115.5° | 119.9° |
| H111 | C11 | H112 | 100.1° | 109.5° |
| C13 | C12 | C17 | 124.5° | 120.3° |
| C12 | C13 | C14 | 115.1° | 120.1° |
| C12 | C13 | H13C | 121.9° | 119.9° |
| C12 | C17 | C16 | 111.9° | 120.2° |
| C12 | C17 | H17C | 124.2° | 119.9° |
| C14 | C13 | H13C | 122.9° | 120.0° |
| C13 | C14 | C15 | 127.5° | 119.9° |
| C13 | C14 | H14C | 116.9° | 120.0° |
| C15 | C14 | H14C | 115.6° | 120.1° |
| C14 | C15 | C16 | 114.6° | 119.7° |
| C14 | C15 | C18 | 114.2° | 120.1° |
| C16 | C15 | C18 | 130.7° | 120.1° |
| C15 | C16 | C17 | 125.7° | 119.8° |
| C15 | C16 | H16C | 113.4° | 120.1° |
| C15 | C18 | O4 | 124.6° | 120.0° |
| C15 | C18 | O5 | 108.6° | 120.1° |
| C17 | C16 | H16C | 120.9° | 120.1° |
| C16 | C17 | H17C | 123.9° | 119.9° |
| O4 | C18 | O5 | 126.8° | 120.0° |
| C18 | O4 | HO4 | 124.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 179.9° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 15.7° | 0.3° |
| C1 | C2 | C3 | C7 | 178.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 11.8° | 0.0° |
| C6 | C1 | C2 | HC2 | 168.3° | 180.0° |
| C1 | C6 | C5 | C4 | 7.1° | 0.3° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | HC5 | 172.9° | 180.0° |
| HC1 | C1 | C2 | C3 | 168.3° | 179.9° |
| HC1 | C1 | C2 | HC2 | 11.7° | 0.1° |
| HC1 | C1 | C6 | C5 | 179.5° | 180.0° |
| HC1 | C1 | C6 | HC6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C7 | 165.5° | 179.8° |
| C2 | C3 | C4 | C5 | 8.3° | 0.5° |
| C2 | C3 | C4 | N2 | 169.8° | 180.0° |
| C2 | C3 | C7 | N1 | 127.3° | 55.6° |
| C2 | C3 | C7 | O1 | 65.6° | 124.4° |
| HC2 | C2 | C3 | C4 | 164.4° | 179.8° |
| HC2 | C2 | C3 | C7 | 1.7° | 0.0° |
| C3 | C4 | C5 | N2 | 163.0° | 179.5° |
| C3 | C4 | C5 | C6 | 1.8° | 0.6° |
| C3 | C4 | C5 | HC5 | 178.2° | 179.8° |
| C4 | C3 | C7 | N1 | 68.4° | 124.1° |
| C4 | C3 | C7 | O1 | 98.7° | 55.8° |
| C3 | C4 | N2 | C10 | 66.5° | 147.5° |
| C3 | C4 | N2 | HN2 | 113.5° | 32.6° |
| C7 | C3 | C4 | C5 | 173.8° | 179.7° |
| C7 | C3 | C4 | N2 | 24.7° | 0.2° |
| C3 | C7 | N1 | O1 | 165.6° | 179.9° |
| C3 | C7 | N1 | C8 | 10.6° | 173.3° |
| C3 | C7 | N1 | C9 | 175.5° | 6.7° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.7° |
| C4 | C5 | C6 | HC6 | 172.9° | 179.7° |
| C5 | C4 | N2 | C10 | 130.6° | 32.0° |
| C5 | C4 | N2 | HN2 | 49.4° | 147.9° |
| N2 | C4 | C5 | C6 | 161.1° | 180.0° |
| N2 | C4 | C5 | HC5 | 18.8° | 0.3° |
| C4 | N2 | C10 | HN2 | 180.0° | 179.9° |
| C4 | N2 | C10 | O2 | 1.5° | 0.3° |
| C4 | N2 | C10 | O3 | 177.3° | 179.8° |
| HC5 | C5 | C6 | HC6 | 7.1° | 0.1° |
| C7 | N1 | C8 | C9 | 173.8° | 180.0° |
| C7 | N1 | C8 | HC81 | 54.7° | 180.0° |
| C7 | N1 | C8 | HC82 | 180.0° | 60.0° |
| C7 | N1 | C8 | HC83 | 54.7° | 60.0° |
| C7 | N1 | C9 | HC91 | 54.7° | 5.4° |
| C7 | N1 | C9 | HC92 | 180.0° | 114.6° |
| C7 | N1 | C9 | HC93 | 54.7° | 125.5° |
| O1 | C7 | N1 | C8 | 176.2° | 6.7° |
| O1 | C7 | N1 | C9 | 9.9° | 173.3° |
| N1 | C8 | HC81 | HC82 | 144.7° | 120.0° |
| N1 | C8 | HC81 | HC83 | 107.6° | 120.0° |
| N1 | C8 | HC82 | HC83 | 125.3° | 120.0° |
| C8 | N1 | C9 | HC91 | 129.8° | 174.6° |
| C8 | N1 | C9 | HC92 | 4.5° | 65.4° |
| C8 | N1 | C9 | HC93 | 120.7° | 54.5° |
| C9 | N1 | C8 | HC81 | 119.1° | 0.0° |
| C9 | N1 | C8 | HC82 | 6.2° | 120.0° |
| C9 | N1 | C8 | HC83 | 131.4° | 120.0° |
| N1 | C9 | HC91 | HC92 | 124.4° | 120.0° |
| N1 | C9 | HC91 | HC93 | 117.8° | 120.1° |
| N1 | C9 | HC92 | HC93 | 125.3° | 120.0° |
| HC81 | C8 | HC82 | HC83 | 109.5° | 120.0° |
| HC91 | C9 | HC92 | HC93 | 109.5° | 120.0° |
| N2 | C10 | O2 | O3 | 178.8° | 179.9° |
| N2 | C10 | O3 | C11 | 177.3° | 180.0° |
| HN2 | N2 | C10 | O2 | 178.5° | 179.8° |
| HN2 | N2 | C10 | O3 | 2.7° | 0.1° |
| O2 | C10 | O3 | C11 | 4.1° | 0.0° |
| C10 | O3 | C11 | C12 | 84.1° | 180.0° |
| C10 | O3 | C11 | H111 | 150.6° | 60.0° |
| C10 | O3 | C11 | H112 | 41.2° | 59.9° |
| O3 | C11 | C12 | H111 | 125.2° | 120.0° |
| O3 | C11 | C12 | H112 | 125.3° | 120.0° |
| O3 | C11 | H111 | H112 | 116.0° | 120.0° |
| O3 | C11 | C12 | C13 | 35.3° | 90.0° |
| O3 | C11 | C12 | C17 | 148.3° | 90.3° |
| C12 | C11 | H111 | H112 | 115.9° | 120.1° |
| C11 | C12 | C13 | C17 | 176.1° | 179.7° |
| C11 | C12 | C13 | C14 | 172.7° | 180.0° |
| C11 | C12 | C13 | H13C | 7.3° | 0.1° |
| C11 | C12 | C17 | C16 | 171.8° | 179.8° |
| C11 | C12 | C17 | H17C | 8.2° | 0.3° |
| H111 | C11 | C12 | C13 | 89.9° | 29.9° |
| H111 | C11 | C12 | C17 | 86.5° | 149.7° |
| H112 | C11 | C12 | C13 | 160.6° | 150.0° |
| H112 | C11 | C12 | C17 | 23.0° | 29.7° |
| C12 | C13 | C14 | H13C | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 5.2° | 0.1° |
| C12 | C13 | C14 | H14C | 174.8° | 180.0° |
| C13 | C12 | C17 | C16 | 4.4° | 0.5° |
| C13 | C12 | C17 | H17C | 175.6° | 179.9° |
| C17 | C12 | C13 | C14 | 3.4° | 0.3° |
| C17 | C12 | C13 | H13C | 176.6° | 179.8° |
| C12 | C17 | C16 | C15 | 7.5° | 0.5° |
| C12 | C17 | C16 | H17C | 180.0° | 179.5° |
| C12 | C17 | C16 | H16C | 172.5° | 179.7° |
| C13 | C14 | C15 | H14C | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 7.8° | 0.1° |
| C13 | C14 | C15 | C18 | 179.5° | 179.9° |
| H13C | C13 | C14 | C15 | 174.8° | 180.0° |
| H13C | C13 | C14 | H14C | 5.2° | 0.1° |
| C14 | C15 | C16 | C18 | 171.2° | 179.9° |
| C14 | C15 | C16 | C17 | 9.0° | 0.3° |
| C14 | C15 | C16 | H16C | 171.0° | 179.9° |
| C14 | C15 | C18 | O4 | 2.4° | 180.0° |
| C14 | C15 | C18 | O5 | 179.1° | 0.1° |
| H14C | C14 | C15 | C16 | 172.2° | 180.0° |
| H14C | C14 | C15 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H16C | 180.0° | 179.7° |
| C15 | C16 | C17 | H17C | 172.5° | 179.9° |
| C16 | C15 | C18 | O4 | 168.8° | 0.1° |
| C16 | C15 | C18 | O5 | 9.7° | 179.9° |
| C18 | C15 | C16 | C17 | 179.8° | 179.8° |
| C18 | C15 | C16 | H16C | 0.2° | 0.1° |
| C15 | C18 | O4 | O5 | 178.2° | 180.0° |
| C15 | C18 | O4 | HO4 | 180.0° | 180.0° |
| H16C | C16 | C17 | H17C | 7.5° | 0.2° |
| O5 | C18 | O4 | HO4 | 1.8° | 0.0° |
