RAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N15 | sing | 1.40Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | N12 | sing | 1.40Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.47Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | O11 | sing | 1.35Å | 1.35Å | |
| C10 | O32 | doub | 1.21Å | 1.19Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| N12 | C13 | sing | 1.38Å | 1.34Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | N14 | sing | 1.38Å | 1.35Å | |
| C13 | N33 | doub | 1.30Å | 1.33Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| N14 | H142 | sing | 0.97Å | 1.02Å | |
| N15 | C16 | sing | 1.47Å | 1.52Å | |
| N15 | C19 | sing | 1.34Å | 1.36Å | |
| C16 | C17 | sing | 1.55Å | 1.56Å | |
| C16 | C24 | sing | 1.53Å | 1.57Å | |
| C16 | C28 | sing | 1.53Å | 1.58Å | |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | O34 | doub | 1.21Å | 1.23Å | |
| C24 | O25 | sing | 1.43Å | 1.43Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C28 | O29 | sing | 1.43Å | 1.40Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| N33 | H33 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.2° |
| C1 | C2 | N15 | 121.7° | 119.9° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.2° | 119.9° |
| C3 | C2 | N15 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C2 | C3 | N12 | 122.2° | 120.1° |
| C2 | N15 | C16 | 126.4° | 124.3° |
| C2 | N15 | C19 | 121.0° | 124.4° |
| C4 | C3 | N12 | 117.4° | 120.0° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C3 | N12 | C13 | 130.2° | 120.0° |
| C3 | N12 | H12 | 105.0° | 120.0° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C4 | C5 | C10 | 119.8° | 120.0° |
| C6 | C5 | C10 | 121.1° | 120.1° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C5 | C10 | O11 | 115.8° | 120.0° |
| C5 | C10 | O32 | 121.7° | 120.0° |
| O11 | C10 | O32 | 122.5° | 120.0° |
| C10 | O11 | H11 | 115.9° | 120.0° |
| C13 | N12 | H12 | 105.0° | 119.9° |
| N12 | C13 | N14 | 120.3° | 119.9° |
| N12 | C13 | N33 | 118.6° | 120.1° |
| N14 | C13 | N33 | 121.1° | 120.0° |
| C13 | N14 | H141 | 120.3° | 119.9° |
| C13 | N14 | H142 | 108.3° | 120.0° |
| C13 | N33 | H33 | 119.3° | 119.9° |
| H141 | N14 | H142 | 108.4° | 120.0° |
| C16 | N15 | C19 | 112.6° | 111.3° |
| N15 | C16 | C17 | 102.0° | 105.4° |
| N15 | C16 | C24 | 111.3° | 110.6° |
| N15 | C16 | C28 | 112.1° | 110.0° |
| N15 | C19 | C18 | 111.4° | 110.1° |
| N15 | C19 | O34 | 126.2° | 125.0° |
| C17 | C16 | C24 | 110.0° | 110.2° |
| C17 | C16 | C28 | 112.5° | 110.2° |
| C16 | C17 | C18 | 108.2° | 101.7° |
| C16 | C17 | H171 | 112.8° | 111.2° |
| C16 | C17 | H172 | 112.7° | 110.8° |
| C24 | C16 | C28 | 108.7° | 110.3° |
| C16 | C24 | O25 | 112.0° | 109.5° |
| C16 | C24 | H241 | 111.3° | 109.5° |
| C16 | C24 | H242 | 111.3° | 109.5° |
| C16 | C28 | O29 | 111.0° | 109.5° |
| C16 | C28 | H281 | 111.6° | 109.4° |
| C16 | C28 | H282 | 111.6° | 109.5° |
| C18 | C17 | H171 | 112.7° | 111.0° |
| C18 | C17 | H172 | 112.7° | 111.0° |
| C17 | C18 | C19 | 103.8° | 104.2° |
| C17 | C18 | H181 | 114.4° | 110.6° |
| C17 | C18 | H182 | 114.3° | 110.5° |
| H171 | C17 | H172 | 97.7° | 110.9° |
| C19 | C18 | H181 | 114.4° | 110.5° |
| C19 | C18 | H182 | 114.4° | 110.5° |
| C18 | C19 | O34 | 122.4° | 124.9° |
| H181 | C18 | H182 | 96.0° | 110.5° |
| O25 | C24 | H241 | 111.3° | 109.5° |
| O25 | C24 | H242 | 111.3° | 109.5° |
| C24 | O25 | H25 | 112.0° | 106.8° |
| H241 | C24 | H242 | 99.1° | 109.4° |
| O29 | C28 | H281 | 111.6° | 109.5° |
| O29 | C28 | H282 | 111.6° | 109.5° |
| C28 | O29 | H29 | 111.0° | 106.8° |
| H281 | C28 | H282 | 98.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N15 | 179.7° | 179.5° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | N12 | 179.4° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C1 | C2 | N15 | C16 | 85.7° | 90.3° |
| C1 | C2 | N15 | C19 | 95.6° | 90.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.5° |
| C6 | C1 | C2 | N15 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.8° |
| H1 | C1 | C2 | N15 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | N12 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C2 | C3 | N12 | C13 | 134.4° | 136.8° |
| C2 | C3 | N12 | H12 | 9.1° | 43.1° |
| C3 | C2 | N15 | C16 | 94.6° | 89.3° |
| C3 | C2 | N15 | C19 | 84.0° | 90.5° |
| N15 | C2 | C3 | C4 | 179.9° | 179.9° |
| N15 | C2 | C3 | N12 | 0.3° | 0.3° |
| C2 | N15 | C16 | C19 | 178.7° | 179.8° |
| C2 | N15 | C16 | C17 | 172.5° | 162.8° |
| C2 | N15 | C16 | C24 | 70.2° | 78.1° |
| C2 | N15 | C16 | C28 | 51.9° | 44.0° |
| C2 | N15 | C19 | C18 | 179.0° | 179.5° |
| C2 | N15 | C19 | O34 | 0.5° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C10 | 179.5° | 180.0° |
| C4 | C3 | N12 | C13 | 45.8° | 43.5° |
| C4 | C3 | N12 | H12 | 171.1° | 136.5° |
| N12 | C3 | C4 | C5 | 179.7° | 180.0° |
| N12 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | N12 | C13 | H12 | 125.3° | 179.9° |
| C3 | N12 | C13 | N14 | 25.6° | 5.7° |
| C3 | N12 | C13 | N33 | 154.6° | 174.2° |
| C4 | C5 | C6 | C10 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C10 | O11 | 0.2° | 179.9° |
| C4 | C5 | C10 | O32 | 180.0° | 0.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C10 | 0.5° | 0.1° |
| C6 | C5 | C10 | O11 | 179.5° | 0.0° |
| C6 | C5 | C10 | O32 | 0.3° | 180.0° |
| C10 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | C10 | O11 | O32 | 179.8° | 180.0° |
| C5 | C10 | O11 | H11 | 180.0° | 180.0° |
| O32 | C10 | O11 | H11 | 0.2° | 0.1° |
| N12 | C13 | N14 | N33 | 179.8° | 179.9° |
| N12 | C13 | N14 | H141 | 179.9° | 180.0° |
| N12 | C13 | N14 | H142 | 54.7° | 0.2° |
| N12 | C13 | N33 | H33 | 36.2° | 5.0° |
| H12 | N12 | C13 | N14 | 99.7° | 174.2° |
| H12 | N12 | C13 | N33 | 80.1° | 5.9° |
| C13 | N14 | H141 | H142 | 125.3° | 179.8° |
| N14 | C13 | N33 | H33 | 143.6° | 175.1° |
| N33 | C13 | N14 | H141 | 0.1° | 0.1° |
| N33 | C13 | N14 | H142 | 125.5° | 179.7° |
| N15 | C16 | C17 | C24 | 118.3° | 119.3° |
| N15 | C16 | C17 | C28 | 120.3° | 118.7° |
| N15 | C16 | C24 | C28 | 124.0° | 121.9° |
| N15 | C16 | C17 | C18 | 13.9° | 25.8° |
| N15 | C16 | C17 | H171 | 111.4° | 92.4° |
| N15 | C16 | C17 | H172 | 139.1° | 143.8° |
| C16 | N15 | C19 | C18 | 0.2° | 0.7° |
| C16 | N15 | C19 | O34 | 179.3° | 179.3° |
| N15 | C16 | C24 | O25 | 168.2° | 57.6° |
| N15 | C16 | C24 | H241 | 43.0° | 62.4° |
| N15 | C16 | C24 | H242 | 66.6° | 177.6° |
| N15 | C16 | C28 | O29 | 132.1° | 62.7° |
| N15 | C16 | C28 | H281 | 6.9° | 57.2° |
| N15 | C16 | C28 | H282 | 102.7° | 177.2° |
| C19 | N15 | C16 | C17 | 8.8° | 17.4° |
| C19 | N15 | C16 | C24 | 108.6° | 101.7° |
| C19 | N15 | C16 | C28 | 129.4° | 136.2° |
| N15 | C19 | C18 | C17 | 8.7° | 16.3° |
| N15 | C19 | C18 | O34 | 179.5° | 180.0° |
| N15 | C19 | C18 | H181 | 134.0° | 135.0° |
| N15 | C19 | C18 | H182 | 116.6° | 102.4° |
| C17 | C16 | C24 | C28 | 123.7° | 122.0° |
| C16 | C17 | C18 | H171 | 125.3° | 118.4° |
| C16 | C17 | C18 | H172 | 125.3° | 117.9° |
| C16 | C17 | H171 | H172 | 118.6° | 123.8° |
| C16 | C17 | C18 | C19 | 13.9° | 25.0° |
| C16 | C17 | C18 | H181 | 139.3° | 143.7° |
| C16 | C17 | C18 | H182 | 111.4° | 93.7° |
| C17 | C16 | C24 | O25 | 79.4° | 58.6° |
| C17 | C16 | C24 | H241 | 155.3° | 178.6° |
| C17 | C16 | C24 | H242 | 45.8° | 61.5° |
| C17 | C16 | C28 | O29 | 17.8° | 178.5° |
| C17 | C16 | C28 | H281 | 107.4° | 58.6° |
| C17 | C16 | C28 | H282 | 143.0° | 61.4° |
| C24 | C16 | C17 | C18 | 104.4° | 93.6° |
| C24 | C16 | C17 | H171 | 130.3° | 148.2° |
| C24 | C16 | C17 | H172 | 20.9° | 24.4° |
| C16 | C24 | O25 | H241 | 125.3° | 120.0° |
| C16 | C24 | O25 | H242 | 125.2° | 120.1° |
| C16 | C24 | H241 | H242 | 117.2° | 120.0° |
| C16 | C24 | O25 | H25 | 179.9° | 180.0° |
| C24 | C16 | C28 | O29 | 104.4° | 59.5° |
| C24 | C16 | C28 | H281 | 130.4° | 179.5° |
| C24 | C16 | C28 | H282 | 20.8° | 60.5° |
| C28 | C16 | C17 | C18 | 134.2° | 144.4° |
| C28 | C16 | C17 | H171 | 8.9° | 26.2° |
| C28 | C16 | C17 | H172 | 100.5° | 97.6° |
| C28 | C16 | C24 | O25 | 44.2° | 179.5° |
| C28 | C16 | C24 | H241 | 81.0° | 59.4° |
| C28 | C16 | C24 | H242 | 169.4° | 60.5° |
| C16 | C28 | O29 | H281 | 125.2° | 119.9° |
| C16 | C28 | O29 | H282 | 125.2° | 120.0° |
| C16 | C28 | H281 | H282 | 117.6° | 120.0° |
| C16 | C28 | O29 | H29 | 180.0° | 180.0° |
| C18 | C17 | H171 | H172 | 118.6° | 123.8° |
| C17 | C18 | C19 | H181 | 125.3° | 118.7° |
| C17 | C18 | C19 | H182 | 125.3° | 118.7° |
| C17 | C18 | H181 | H182 | 120.2° | 122.7° |
| C17 | C18 | C19 | O34 | 171.8° | 163.8° |
| H171 | C17 | C18 | C19 | 111.4° | 93.4° |
| H171 | C17 | C18 | H181 | 13.9° | 25.3° |
| H171 | C17 | C18 | H182 | 123.3° | 148.0° |
| H172 | C17 | C18 | C19 | 139.2° | 142.9° |
| H172 | C17 | C18 | H181 | 95.4° | 98.4° |
| H172 | C17 | C18 | H182 | 13.9° | 24.2° |
| C19 | C18 | H181 | H182 | 120.3° | 122.5° |
| H181 | C18 | C19 | O34 | 46.5° | 45.0° |
| H182 | C18 | C19 | O34 | 63.0° | 77.5° |
| O25 | C24 | H241 | H242 | 117.1° | 120.0° |
| H241 | C24 | O25 | H25 | 54.8° | 60.0° |
| H242 | C24 | O25 | H25 | 54.7° | 60.0° |
| O29 | C28 | H281 | H282 | 117.6° | 120.0° |
| H281 | C28 | O29 | H29 | 54.8° | 60.0° |
| H282 | C28 | O29 | H29 | 54.8° | 60.0° |
