RTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C12 | C03 | sing | 1.54Å | 1.52Å | |
| C12 | N13 | sing | 1.46Å | 1.44Å | |
| C03 | C04 | sing | 1.54Å | 1.49Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O24 | C14 | doub | 1.22Å | 1.19Å | |
| N13 | C14 | sing | 1.35Å | 1.45Å | |
| O25 | C02 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.48Å | 1.53Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.47Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.39Å | Aromatic |
| C22 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.32Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | C06 | 120.4° | 119.9° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.7° | 120.3° |
| C10 | C09 | H091 | 119.7° | 120.0° |
| C09 | C10 | H101 | 120.2° | 119.8° |
| C08 | C06 | O07 | 118.1° | 120.0° |
| C08 | C06 | C05 | 119.8° | 120.1° |
| C06 | C08 | H081 | 119.8° | 120.1° |
| C10 | C11 | C05 | 120.3° | 119.9° |
| C10 | C11 | C12 | 129.9° | 130.4° |
| C11 | C10 | H101 | 120.1° | 119.8° |
| O07 | C06 | C05 | 122.1° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C05 | C11 | 119.4° | 119.8° |
| C06 | C05 | C04 | 132.3° | 130.4° |
| C05 | C11 | C12 | 109.8° | 109.7° |
| C11 | C05 | C04 | 108.3° | 109.8° |
| C11 | C12 | C03 | 101.2° | 105.2° |
| C11 | C12 | N13 | 112.1° | 110.3° |
| C11 | C12 | H121 | 108.8° | 110.3° |
| C05 | C04 | C03 | 103.2° | 105.2° |
| C05 | C04 | H042 | 111.0° | 110.3° |
| C05 | C04 | H041 | 111.0° | 110.4° |
| C03 | C12 | N13 | 114.8° | 110.3° |
| C12 | C03 | C04 | 106.5° | 102.4° |
| C12 | C03 | C02 | 110.9° | 110.8° |
| C12 | C03 | H031 | 109.2° | 111.0° |
| C03 | C12 | H121 | 109.2° | 110.4° |
| C12 | N13 | C14 | 122.9° | 120.0° |
| N13 | C12 | H121 | 110.4° | 110.4° |
| C12 | N13 | H131 | 118.5° | 120.0° |
| C04 | C03 | C02 | 111.8° | 110.8° |
| C04 | C03 | H031 | 109.5° | 110.9° |
| C03 | C04 | H042 | 111.0° | 110.3° |
| C03 | C04 | H041 | 111.0° | 110.3° |
| C03 | C02 | O25 | 119.8° | 120.0° |
| C03 | C02 | O01 | 119.4° | 120.0° |
| C02 | C03 | H031 | 108.9° | 110.7° |
| O24 | C14 | N13 | 121.5° | 120.0° |
| O24 | C14 | C15 | 121.3° | 120.0° |
| N13 | C14 | C15 | 117.2° | 120.0° |
| C14 | N13 | H131 | 118.5° | 120.0° |
| O25 | C02 | O01 | 120.8° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | C23 | 120.0° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C16 | C15 | C23 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.5° | 119.4° |
| C15 | C16 | H161 | 120.2° | 120.3° |
| C15 | C23 | C22 | 120.6° | 120.7° |
| C15 | C23 | H231 | 119.7° | 119.7° |
| C16 | C17 | C21 | 133.5° | 134.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.4° |
| C23 | C22 | C18 | 119.7° | 120.2° |
| C23 | C22 | H221 | 120.2° | 119.9° |
| C22 | C23 | H231 | 119.7° | 119.7° |
| C21 | C17 | C18 | 105.9° | 106.0° |
| C17 | C21 | C20 | 106.7° | 106.9° |
| C17 | C21 | H211 | 126.6° | 126.5° |
| C17 | C18 | C22 | 119.8° | 119.7° |
| C17 | C18 | N19 | 108.8° | 107.1° |
| C21 | C20 | N19 | 108.6° | 110.0° |
| C21 | C20 | H201 | 125.7° | 125.0° |
| C20 | C21 | H211 | 126.6° | 126.5° |
| C22 | C18 | N19 | 131.4° | 133.2° |
| C18 | C22 | H221 | 120.2° | 119.9° |
| C18 | N19 | C20 | 110.0° | 109.9° |
| C18 | N19 | H191 | 125.0° | 125.0° |
| N19 | C20 | H201 | 125.7° | 125.0° |
| C20 | N19 | H191 | 125.0° | 125.1° |
| H042 | C04 | H041 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C06 | H081 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C08 | C06 | O07 | 179.9° | 180.0° |
| C09 | C08 | C06 | C05 | 0.5° | 0.0° |
| C08 | C09 | C10 | H101 | 180.0° | 179.9° |
| C10 | C09 | C08 | C06 | 0.3° | 0.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C05 | 0.1° | 0.0° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C08 | C06 | O07 | C05 | 179.4° | 180.0° |
| C08 | C06 | C05 | C11 | 0.4° | 0.0° |
| C08 | C06 | C05 | C04 | 179.7° | 180.0° |
| C06 | C08 | C09 | H091 | 179.8° | 179.9° |
| C08 | C06 | O07 | H071 | 180.0° | 90.1° |
| C10 | C11 | C05 | C06 | 0.2° | 0.0° |
| C10 | C11 | C05 | C12 | 179.4° | 180.0° |
| C10 | C11 | C05 | C04 | 179.6° | 180.0° |
| C10 | C11 | C12 | C03 | 160.0° | 162.8° |
| C10 | C11 | C12 | N13 | 77.1° | 44.0° |
| C11 | C10 | C09 | H091 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 45.2° | 78.2° |
| O07 | C06 | C05 | C11 | 179.9° | 180.0° |
| O07 | C06 | C05 | C04 | 0.9° | 0.0° |
| O07 | C06 | C08 | H081 | 0.1° | 0.0° |
| C06 | C05 | C11 | C04 | 179.4° | 180.0° |
| C06 | C05 | C11 | C12 | 179.3° | 180.0° |
| C06 | C05 | C04 | C03 | 159.2° | 162.8° |
| C06 | C05 | C04 | H042 | 40.3° | 43.9° |
| C06 | C05 | C04 | H041 | 81.7° | 78.2° |
| C05 | C06 | C08 | H081 | 179.5° | 180.0° |
| C05 | C06 | O07 | H071 | 0.6° | 90.0° |
| C05 | C11 | C12 | C03 | 19.3° | 17.2° |
| C05 | C11 | C12 | N13 | 103.5° | 136.1° |
| C11 | C05 | C04 | C03 | 20.0° | 17.2° |
| C11 | C05 | C04 | H042 | 139.0° | 136.1° |
| C11 | C05 | C04 | H041 | 99.0° | 101.8° |
| C05 | C11 | C10 | H101 | 179.9° | 180.0° |
| C05 | C11 | C12 | H121 | 134.2° | 101.8° |
| C12 | C11 | C05 | C04 | 0.1° | 0.0° |
| C11 | C12 | C03 | N13 | 120.9° | 118.9° |
| C11 | C12 | C03 | H121 | 114.6° | 118.9° |
| C11 | C12 | N13 | H121 | 121.4° | 122.1° |
| C11 | C12 | C03 | C04 | 31.8° | 26.4° |
| C11 | C12 | C03 | C02 | 153.6° | 91.9° |
| C11 | C12 | N13 | C14 | 64.4° | 88.9° |
| C11 | C12 | C03 | H031 | 86.4° | 144.7° |
| C12 | C11 | C10 | H101 | 0.6° | 0.1° |
| C11 | C12 | N13 | H131 | 115.6° | 91.1° |
| C05 | C04 | C03 | C12 | 32.5° | 26.4° |
| C05 | C04 | C03 | H042 | 119.0° | 118.9° |
| C05 | C04 | C03 | H041 | 119.0° | 119.0° |
| C05 | C04 | C03 | C02 | 153.7° | 91.8° |
| C05 | C04 | C03 | H031 | 85.5° | 144.8° |
| C05 | C04 | H042 | H041 | 122.9° | 122.2° |
| C03 | C12 | N13 | H121 | 123.9° | 122.2° |
| C12 | C03 | C04 | C02 | 121.3° | 118.2° |
| C12 | C03 | C04 | H031 | 117.9° | 118.4° |
| C12 | C03 | C02 | H031 | 120.2° | 123.5° |
| C03 | C12 | N13 | C14 | 179.1° | 155.4° |
| C12 | C03 | C02 | O25 | 75.0° | 79.2° |
| C12 | C03 | C02 | O01 | 104.8° | 101.2° |
| C12 | C03 | C04 | H042 | 151.4° | 145.3° |
| C12 | C03 | C04 | H041 | 86.5° | 92.7° |
| C03 | C12 | N13 | H131 | 0.9° | 24.6° |
| N13 | C12 | C03 | C04 | 89.2° | 145.2° |
| N13 | C12 | C03 | C02 | 32.6° | 27.0° |
| C12 | N13 | C14 | O24 | 1.0° | 0.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 178.4° | 180.0° |
| N13 | C12 | C03 | H031 | 152.7° | 96.4° |
| C04 | C03 | C02 | H031 | 121.2° | 123.5° |
| C04 | C03 | C02 | O25 | 166.4° | 33.7° |
| C04 | C03 | C02 | O01 | 13.8° | 145.9° |
| C03 | C04 | H042 | H041 | 122.9° | 122.1° |
| C04 | C03 | C12 | H121 | 146.3° | 92.6° |
| C03 | C02 | O25 | O01 | 179.8° | 179.6° |
| C02 | C03 | C04 | H042 | 87.3° | 27.1° |
| C02 | C03 | C04 | H041 | 34.7° | 149.2° |
| C02 | C03 | C12 | H121 | 91.9° | 149.2° |
| C03 | C02 | O01 | H1 | 179.8° | 180.0° |
| O24 | C14 | N13 | C15 | 179.5° | 180.0° |
| O24 | C14 | C15 | C16 | 26.0° | 0.0° |
| O24 | C14 | C15 | C23 | 155.1° | 179.7° |
| O24 | C14 | N13 | H131 | 179.0° | 180.0° |
| N13 | C14 | C15 | C16 | 153.5° | 180.0° |
| N13 | C14 | C15 | C23 | 25.4° | 0.2° |
| C14 | N13 | C12 | H121 | 57.0° | 33.2° |
| O25 | C02 | C03 | H031 | 45.2° | 157.2° |
| O25 | C02 | O01 | H1 | 0.0° | 0.4° |
| C14 | C15 | C16 | C23 | 178.9° | 179.7° |
| C14 | C15 | C16 | C17 | 179.4° | 180.0° |
| C14 | C15 | C23 | C22 | 179.5° | 179.7° |
| C14 | C15 | C16 | H161 | 0.6° | 0.0° |
| C14 | C15 | C23 | H231 | 0.4° | 0.0° |
| C15 | C14 | N13 | H131 | 1.6° | 0.0° |
| O01 | C02 | C03 | H031 | 135.0° | 22.4° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C23 | C22 | 0.7° | 0.5° |
| C15 | C16 | C17 | C21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C23 | H231 | 179.3° | 179.7° |
| C23 | C15 | C16 | C17 | 0.5° | 0.2° |
| C15 | C23 | C22 | H231 | 180.0° | 179.7° |
| C15 | C23 | C22 | C18 | 0.4° | 0.5° |
| C23 | C15 | C16 | H161 | 179.5° | 179.8° |
| C15 | C23 | C22 | H221 | 179.6° | 179.7° |
| C16 | C17 | C21 | C18 | 179.9° | 180.0° |
| C16 | C17 | C21 | C20 | 179.8° | 180.0° |
| C16 | C17 | C18 | C22 | 0.2° | 0.0° |
| C16 | C17 | C18 | N19 | 179.9° | 180.0° |
| C16 | C17 | C21 | H211 | 0.2° | 0.0° |
| C23 | C22 | C18 | C17 | 0.0° | 0.3° |
| C23 | C22 | C18 | H221 | 180.0° | 179.8° |
| C23 | C22 | C18 | N19 | 179.6° | 179.8° |
| C17 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | C17 | C18 | C22 | 179.7° | 180.0° |
| C21 | C17 | C18 | N19 | 0.0° | 0.0° |
| C17 | C21 | C20 | N19 | 0.0° | 0.0° |
| C21 | C17 | C16 | H161 | 0.1° | 0.0° |
| C17 | C21 | C20 | H201 | 180.0° | 179.9° |
| C18 | C17 | C21 | C20 | 0.0° | 0.0° |
| C17 | C18 | C22 | N19 | 179.6° | 179.9° |
| C17 | C18 | N19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| C18 | C17 | C21 | H211 | 180.0° | 180.0° |
| C17 | C18 | C22 | H221 | 180.0° | 180.0° |
| C17 | C18 | N19 | H191 | 180.0° | 179.9° |
| C21 | C20 | N19 | C18 | 0.0° | 0.1° |
| C21 | C20 | N19 | H201 | 180.0° | 179.9° |
| C21 | C20 | N19 | H191 | 180.0° | 179.9° |
| C22 | C18 | N19 | C20 | 179.6° | 180.0° |
| C18 | C22 | C23 | H231 | 179.6° | 179.7° |
| C22 | C18 | N19 | H191 | 0.4° | 0.1° |
| C18 | N19 | C20 | H191 | 180.0° | 179.9° |
| C18 | N19 | C20 | H201 | 180.0° | 179.9° |
| N19 | C18 | C22 | H221 | 0.4° | 0.0° |
| N19 | C20 | C21 | H211 | 180.0° | 179.9° |
| H031 | C03 | C04 | H042 | 33.5° | 96.3° |
| H031 | C03 | C04 | H041 | 155.5° | 25.8° |
| H031 | C03 | C12 | H121 | 28.2° | 25.8° |
| H081 | C08 | C09 | H091 | 0.2° | 0.0° |
| H091 | C09 | C10 | H101 | 0.1° | 0.0° |
| H121 | C12 | N13 | H131 | 123.0° | 146.8° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H201 | C20 | N19 | H191 | 0.0° | 0.2° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
