RTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.36Å | 1.40Å | |
| C06 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.52Å | 1.53Å | |
| C05 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.54Å | 1.49Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C03 | C12 | sing | 1.54Å | 1.51Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C12 | N13 | sing | 1.46Å | 1.42Å | |
| O24 | C14 | doub | 1.22Å | 1.18Å | |
| N13 | C14 | sing | 1.35Å | 1.45Å | |
| C14 | C15 | sing | 1.48Å | 1.51Å | |
| C02 | O01 | doub | 1.21Å | 1.27Å | |
| C02 | O25 | sing | 1.34Å | 1.26Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.47Å | 1.40Å | 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 | 1.33Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | 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 | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C08 | 118.3° | 120.0° |
| O07 | C06 | C05 | 121.7° | 120.0° |
| C06 | O07 | H071 | 109.5° | 113.9° |
| C08 | C06 | C05 | 120.0° | 120.1° |
| C06 | C08 | C09 | 120.4° | 119.9° |
| C06 | C08 | H081 | 119.8° | 120.0° |
| C06 | C05 | C04 | 132.2° | 130.4° |
| C06 | C05 | C11 | 119.5° | 119.9° |
| C08 | C09 | C10 | 119.7° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.1° |
| C08 | C09 | H091 | 120.1° | 120.0° |
| C04 | C05 | C11 | 108.3° | 109.8° |
| C05 | C04 | C03 | 108.3° | 105.1° |
| C05 | C04 | H041 | 109.7° | 110.2° |
| C05 | C04 | H042 | 109.8° | 110.5° |
| C05 | C11 | C10 | 120.3° | 119.9° |
| C05 | C11 | C12 | 108.9° | 109.8° |
| C09 | C10 | C11 | 120.2° | 120.3° |
| C09 | C10 | H101 | 119.9° | 119.9° |
| C10 | C09 | H091 | 120.1° | 120.0° |
| C04 | C03 | C12 | 105.2° | 102.4° |
| C04 | C03 | C02 | 114.8° | 110.8° |
| C04 | C03 | H031 | 109.0° | 111.0° |
| C03 | C04 | H041 | 109.8° | 110.3° |
| C03 | C04 | H042 | 109.8° | 110.3° |
| C10 | C11 | C12 | 130.8° | 130.4° |
| C11 | C10 | H101 | 119.9° | 119.8° |
| C11 | C12 | C03 | 106.2° | 105.3° |
| C11 | C12 | N13 | 108.5° | 110.3° |
| C11 | C12 | H121 | 107.3° | 110.3° |
| C12 | C03 | C02 | 110.8° | 110.8° |
| C03 | C12 | N13 | 117.6° | 110.3° |
| C03 | C12 | H121 | 107.9° | 110.3° |
| C12 | C03 | H031 | 108.7° | 110.9° |
| C03 | C02 | O01 | 118.3° | 120.0° |
| C03 | C02 | O25 | 119.9° | 120.0° |
| C02 | C03 | H031 | 108.2° | 110.7° |
| C12 | N13 | C14 | 119.1° | 120.0° |
| N13 | C12 | H121 | 109.0° | 110.3° |
| C12 | N13 | H131 | 120.5° | 120.0° |
| O24 | C14 | N13 | 121.5° | 120.0° |
| O24 | C14 | C15 | 122.9° | 120.0° |
| N13 | C14 | C15 | 115.4° | 120.0° |
| C14 | N13 | H131 | 120.4° | 120.0° |
| C14 | C15 | C16 | 117.6° | 120.0° |
| C14 | C15 | C23 | 121.0° | 119.9° |
| O01 | C02 | O25 | 121.8° | 120.0° |
| C02 | O25 | H1 | 109.5° | 117.0° |
| C16 | C15 | C23 | 121.3° | 120.1° |
| C15 | C16 | C17 | 118.8° | 119.4° |
| C15 | C16 | H161 | 120.6° | 120.3° |
| C15 | C23 | C22 | 119.7° | 120.6° |
| C15 | C23 | H231 | 120.2° | 119.7° |
| C16 | C17 | C21 | 132.9° | 133.9° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C17 | C16 | H161 | 120.6° | 120.3° |
| C23 | C22 | C18 | 119.5° | 120.2° |
| C23 | C22 | H221 | 120.2° | 119.9° |
| C22 | C23 | H231 | 120.1° | 119.7° |
| C21 | C17 | C18 | 106.5° | 106.1° |
| C17 | C21 | C20 | 106.3° | 106.9° |
| C17 | C21 | H211 | 126.9° | 126.6° |
| C17 | C18 | C22 | 120.1° | 119.7° |
| C17 | C18 | N19 | 108.3° | 107.1° |
| C21 | C20 | N19 | 108.7° | 109.9° |
| C21 | C20 | H201 | 125.7° | 125.0° |
| C20 | C21 | H211 | 126.8° | 126.5° |
| C22 | C18 | N19 | 131.6° | 133.3° |
| C18 | C22 | H221 | 120.2° | 119.9° |
| C18 | N19 | C20 | 110.3° | 110.0° |
| C18 | N19 | H191 | 124.9° | 125.0° |
| N19 | C20 | H201 | 125.7° | 125.1° |
| C20 | N19 | H191 | 124.9° | 125.0° |
| H041 | C04 | H042 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C08 | C05 | 179.1° | 179.9° |
| O07 | C06 | C08 | C09 | 179.3° | 179.9° |
| O07 | C06 | C05 | C04 | 2.2° | 0.1° |
| O07 | C06 | C05 | C11 | 179.5° | 179.9° |
| O07 | C06 | C08 | H081 | 0.7° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C06 | C05 | C04 | 178.7° | 179.9° |
| C08 | C06 | C05 | C11 | 0.4° | 0.0° |
| C06 | C08 | C09 | C10 | 0.1° | 0.1° |
| C06 | C08 | C09 | H091 | 179.9° | 180.0° |
| C08 | C06 | O07 | H071 | 180.0° | 90.0° |
| C05 | C06 | C08 | C09 | 0.2° | 0.1° |
| C06 | C05 | C04 | C11 | 178.4° | 179.9° |
| C06 | C05 | C04 | C03 | 169.5° | 162.8° |
| C06 | C05 | C11 | C10 | 0.6° | 0.1° |
| C06 | C05 | C11 | C12 | 178.9° | 179.9° |
| C06 | C05 | C04 | H041 | 49.6° | 78.3° |
| C06 | C05 | C04 | H042 | 70.7° | 43.8° |
| C05 | C06 | C08 | H081 | 179.8° | 180.0° |
| C05 | C06 | O07 | H071 | 0.9° | 90.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H101 | 179.7° | 179.9° |
| C05 | C04 | C03 | H041 | 119.8° | 118.8° |
| C05 | C04 | C03 | H042 | 119.8° | 119.1° |
| C04 | C05 | C11 | C10 | 179.3° | 180.0° |
| C04 | C05 | C11 | C12 | 2.4° | 0.0° |
| C05 | C04 | C03 | C12 | 16.5° | 26.2° |
| C05 | C04 | C03 | C02 | 105.6° | 92.0° |
| C05 | C04 | C03 | H031 | 132.9° | 144.6° |
| C05 | C04 | H041 | H042 | 120.5° | 122.2° |
| C05 | C11 | C10 | C09 | 0.5° | 0.0° |
| C11 | C05 | C04 | C03 | 8.9° | 17.1° |
| C05 | C11 | C10 | C12 | 177.9° | 180.0° |
| C05 | C11 | C12 | C03 | 12.7° | 17.1° |
| C05 | C11 | C12 | N13 | 140.0° | 136.1° |
| C05 | C11 | C12 | H121 | 102.4° | 101.8° |
| C05 | C11 | C10 | H101 | 179.5° | 180.0° |
| C11 | C05 | C04 | H041 | 128.7° | 101.8° |
| C11 | C05 | C04 | H042 | 110.9° | 136.1° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 178.4° | 180.0° |
| C10 | C09 | C08 | H081 | 179.9° | 179.9° |
| C04 | C03 | C12 | C11 | 17.6° | 26.3° |
| C04 | C03 | C12 | C02 | 124.6° | 118.2° |
| C04 | C03 | C12 | H031 | 116.6° | 118.4° |
| C04 | C03 | C02 | H031 | 121.9° | 123.6° |
| C04 | C03 | C12 | N13 | 139.2° | 145.3° |
| C04 | C03 | C02 | O01 | 134.9° | 27.2° |
| C04 | C03 | C02 | O25 | 46.0° | 152.9° |
| C04 | C03 | C12 | H121 | 97.2° | 92.7° |
| C03 | C04 | H041 | H042 | 120.6° | 122.1° |
| C10 | C11 | C12 | C03 | 169.2° | 162.8° |
| C10 | C11 | C12 | N13 | 42.0° | 43.9° |
| C10 | C11 | C12 | H121 | 75.6° | 78.2° |
| C11 | C10 | C09 | H091 | 179.8° | 180.0° |
| C11 | C12 | C03 | N13 | 121.6° | 119.0° |
| C11 | C12 | C03 | H121 | 114.7° | 119.0° |
| C11 | C12 | C03 | C02 | 107.0° | 92.0° |
| C11 | C12 | N13 | H121 | 116.5° | 122.1° |
| C11 | C12 | N13 | C14 | 90.5° | 153.4° |
| C12 | C11 | C10 | H101 | 1.6° | 0.0° |
| C11 | C12 | C03 | H031 | 134.1° | 144.7° |
| C11 | C12 | N13 | H131 | 89.5° | 26.6° |
| C12 | C03 | C02 | H031 | 119.1° | 123.4° |
| C03 | C12 | N13 | H121 | 123.1° | 122.0° |
| C03 | C12 | N13 | C14 | 149.1° | 90.8° |
| C12 | C03 | C02 | O01 | 106.1° | 85.9° |
| C12 | C03 | C02 | O25 | 72.9° | 94.1° |
| C12 | C03 | C04 | H041 | 136.3° | 92.6° |
| C12 | C03 | C04 | H042 | 103.3° | 145.3° |
| C03 | C12 | N13 | H131 | 31.0° | 89.3° |
| C02 | C03 | C12 | N13 | 14.6° | 27.0° |
| C03 | C02 | O01 | O25 | 179.0° | 180.0° |
| C02 | C03 | C12 | H121 | 138.2° | 149.1° |
| C02 | C03 | C04 | H041 | 14.2° | 149.1° |
| C02 | C03 | C04 | H042 | 134.6° | 27.1° |
| C03 | C02 | O25 | H1 | 179.0° | 179.9° |
| C12 | N13 | C14 | O24 | 1.0° | 0.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 176.7° | 180.0° |
| N13 | C12 | C03 | H031 | 104.2° | 96.3° |
| O24 | C14 | N13 | C15 | 175.7° | 180.0° |
| O24 | C14 | C15 | C16 | 32.0° | 0.0° |
| O24 | C14 | C15 | C23 | 152.1° | 179.8° |
| O24 | C14 | N13 | H131 | 179.0° | 180.0° |
| N13 | C14 | C15 | C16 | 143.6° | 180.0° |
| N13 | C14 | C15 | C23 | 32.3° | 0.2° |
| C14 | N13 | C12 | H121 | 26.0° | 31.3° |
| C14 | C15 | C16 | C23 | 175.9° | 179.8° |
| C14 | C15 | C16 | C17 | 177.8° | 180.0° |
| C14 | C15 | C23 | C22 | 177.9° | 180.0° |
| C14 | C15 | C16 | H161 | 2.2° | 0.0° |
| C14 | C15 | C23 | H231 | 2.0° | 0.2° |
| C15 | C14 | N13 | H131 | 3.3° | 0.0° |
| O01 | C02 | C03 | H031 | 13.0° | 150.7° |
| O01 | C02 | O25 | H1 | 0.0° | 0.0° |
| O25 | C02 | C03 | H031 | 168.0° | 29.3° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C15 | C23 | C22 | 2.2° | 0.2° |
| C15 | C16 | C17 | C21 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C23 | H231 | 177.8° | 180.0° |
| C23 | C15 | C16 | C17 | 2.0° | 0.3° |
| C15 | C23 | C22 | H231 | 180.0° | 179.8° |
| C15 | C23 | C22 | C18 | 1.1° | 0.1° |
| C23 | C15 | C16 | H161 | 178.0° | 179.8° |
| C15 | C23 | C22 | H221 | 179.0° | 180.0° |
| C16 | C17 | C21 | C18 | 179.7° | 179.9° |
| C16 | C17 | C21 | C20 | 179.6° | 180.0° |
| C16 | C17 | C18 | C22 | 0.4° | 0.3° |
| C16 | C17 | C18 | N19 | 179.7° | 180.0° |
| C16 | C17 | C21 | H211 | 0.4° | 0.1° |
| C23 | C22 | C18 | C17 | 0.2° | 0.3° |
| C23 | C22 | C18 | H221 | 180.0° | 179.9° |
| C23 | C22 | C18 | N19 | 179.3° | 180.0° |
| C17 | C21 | C20 | H211 | 180.0° | 179.9° |
| C21 | C17 | C18 | C22 | 179.4° | 179.8° |
| C21 | C17 | C18 | N19 | 0.1° | 0.0° |
| C17 | C21 | C20 | N19 | 0.1° | 0.1° |
| C21 | C17 | C16 | H161 | 0.3° | 0.0° |
| C17 | C21 | C20 | H201 | 180.0° | 180.0° |
| C18 | C17 | C21 | C20 | 0.1° | 0.1° |
| C17 | C18 | C22 | N19 | 179.1° | 179.6° |
| C17 | C18 | N19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | H161 | 179.3° | 179.9° |
| C18 | C17 | C21 | H211 | 179.9° | 180.0° |
| C17 | C18 | C22 | H221 | 179.8° | 179.8° |
| C17 | C18 | N19 | H191 | 180.0° | 179.9° |
| C21 | C20 | N19 | C18 | 0.0° | 0.0° |
| C21 | C20 | N19 | H201 | 180.0° | 180.0° |
| C21 | C20 | N19 | H191 | 180.0° | 180.0° |
| C22 | C18 | N19 | C20 | 179.2° | 179.7° |
| C18 | C22 | C23 | H231 | 178.9° | 179.7° |
| C22 | C18 | N19 | H191 | 0.8° | 0.3° |
| C18 | N19 | C20 | H191 | 180.0° | 179.9° |
| C18 | N19 | C20 | H201 | 180.0° | 180.0° |
| N19 | C18 | C22 | H221 | 0.7° | 0.1° |
| N19 | C20 | C21 | H211 | 179.9° | 180.0° |
| H121 | C12 | C03 | H031 | 19.4° | 25.7° |
| H121 | C12 | N13 | H131 | 154.0° | 148.7° |
| H101 | C10 | C09 | H091 | 0.3° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.1° |
| H201 | C20 | N19 | H191 | 0.0° | 0.1° |
| H031 | C03 | C04 | H041 | 107.3° | 25.7° |
| H031 | C03 | C04 | H042 | 13.1° | 96.3° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
| H221 | C22 | C23 | H231 | 1.1° | 0.2° |
