RRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.36Å | 1.40Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.52Å | 1.56Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | sing | 1.54Å | 1.52Å | |
| C03 | C12 | sing | 1.54Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | sing | 1.46Å | 1.44Å | |
| O24 | C14 | doub | 1.22Å | 1.18Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O25 | sing | 1.34Å | 1.26Å | |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | N21 | sing | 1.36Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.37Å | Aromatic |
| N21 | C20 | doub | 1.30Å | 1.31Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.36Å | 1.31Å | 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 | |
| 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 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C08 | 118.0° | 119.9° |
| O07 | C06 | C05 | 122.1° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C09 | C08 | C06 | 120.4° | 119.9° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.1° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C08 | C06 | C05 | 119.9° | 120.1° |
| C06 | C08 | H081 | 119.8° | 120.1° |
| C09 | C10 | C11 | 120.0° | 120.4° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C06 | C05 | C11 | 118.0° | 119.8° |
| C06 | C05 | C04 | 134.0° | 130.4° |
| C10 | C11 | C05 | 121.6° | 119.9° |
| C10 | C11 | C12 | 127.2° | 130.4° |
| C11 | C10 | H101 | 120.0° | 119.8° |
| C11 | C05 | C04 | 108.0° | 109.8° |
| C05 | C11 | C12 | 111.2° | 109.7° |
| C05 | C04 | C03 | 106.4° | 105.1° |
| C05 | C04 | H041 | 110.2° | 110.3° |
| C05 | C04 | H042 | 110.3° | 110.4° |
| C11 | C12 | C03 | 106.5° | 105.3° |
| C11 | C12 | N13 | 110.8° | 110.3° |
| C11 | C12 | H121 | 106.4° | 110.3° |
| C04 | C03 | C12 | 105.4° | 102.4° |
| C04 | C03 | C02 | 113.1° | 110.9° |
| C04 | C03 | H031 | 109.5° | 111.0° |
| C03 | C04 | H041 | 110.2° | 110.3° |
| C03 | C04 | H042 | 110.2° | 110.3° |
| C12 | C03 | C02 | 109.7° | 110.8° |
| C03 | C12 | N13 | 118.7° | 110.3° |
| C03 | C12 | H121 | 106.5° | 110.3° |
| C12 | C03 | H031 | 109.6° | 110.8° |
| C03 | C02 | O01 | 119.5° | 119.9° |
| C03 | C02 | O25 | 121.1° | 120.0° |
| C02 | C03 | H031 | 109.5° | 110.7° |
| C12 | N13 | C14 | 115.3° | 120.0° |
| N13 | C12 | H121 | 107.4° | 110.3° |
| C12 | N13 | H131 | 122.3° | 120.0° |
| O24 | C14 | N13 | 121.7° | 120.0° |
| O24 | C14 | C15 | 118.4° | 120.1° |
| O01 | C02 | O25 | 119.4° | 120.0° |
| C02 | O25 | H2 | 109.5° | 117.0° |
| N13 | C14 | C15 | 119.6° | 120.0° |
| C14 | N13 | H131 | 122.4° | 120.0° |
| C14 | C15 | C16 | 116.7° | 119.9° |
| C14 | C15 | C23 | 121.5° | 119.9° |
| C15 | C16 | C17 | 118.7° | 119.5° |
| C16 | C15 | C23 | 121.7° | 120.2° |
| C15 | C16 | H161 | 120.6° | 120.2° |
| C16 | C17 | N21 | 132.4° | 133.5° |
| C16 | C17 | C18 | 120.5° | 119.5° |
| C17 | C16 | H161 | 120.6° | 120.2° |
| C15 | C23 | C22 | 119.2° | 120.5° |
| C15 | C23 | H231 | 120.4° | 119.8° |
| N21 | C17 | C18 | 107.1° | 107.0° |
| C17 | N21 | C20 | 108.8° | 109.5° |
| C17 | C18 | C22 | 120.6° | 120.1° |
| C17 | C18 | N19 | 106.2° | 106.0° |
| N21 | C20 | N19 | 109.0° | 110.2° |
| N21 | C20 | H201 | 125.5° | 124.9° |
| C23 | C22 | C18 | 119.3° | 120.2° |
| C23 | C22 | H221 | 120.3° | 119.9° |
| C22 | C23 | H231 | 120.4° | 119.7° |
| C22 | C18 | N19 | 133.2° | 133.9° |
| C18 | C22 | H221 | 120.4° | 119.9° |
| C18 | N19 | C20 | 108.9° | 107.4° |
| C18 | N19 | H191 | 125.6° | 126.3° |
| N19 | C20 | H201 | 125.5° | 125.0° |
| C20 | N19 | H191 | 125.5° | 126.3° |
| 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 | C09 | 179.1° | 180.0° |
| O07 | C06 | C08 | C05 | 178.6° | 179.9° |
| O07 | C06 | C05 | C11 | 179.4° | 180.0° |
| O07 | C06 | C05 | C04 | 2.4° | 0.1° |
| O07 | C06 | C08 | H081 | 0.9° | 0.0° |
| C09 | C08 | C06 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C06 | C05 | 0.6° | 0.0° |
| C08 | C09 | C10 | C11 | 0.7° | 0.0° |
| C08 | C09 | C10 | H101 | 179.3° | 180.0° |
| C06 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C06 | C05 | C11 | 0.9° | 0.0° |
| C08 | C06 | C05 | C04 | 179.0° | 180.0° |
| C06 | C08 | C09 | H091 | 179.5° | 180.0° |
| C08 | C06 | O07 | H071 | 180.0° | 90.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C05 | 1.1° | 0.0° |
| C09 | C10 | C11 | C12 | 178.8° | 180.0° |
| C10 | C09 | C08 | H081 | 179.6° | 179.9° |
| C06 | C05 | C11 | C10 | 1.2° | 0.0° |
| C06 | C05 | C11 | C04 | 178.6° | 180.0° |
| C06 | C05 | C11 | C12 | 179.2° | 180.0° |
| C06 | C05 | C04 | C03 | 170.2° | 162.8° |
| C06 | C05 | C04 | H041 | 50.6° | 78.3° |
| C06 | C05 | C04 | H042 | 70.3° | 43.8° |
| C05 | C06 | C08 | H081 | 179.5° | 179.9° |
| C05 | C06 | O07 | H071 | 1.5° | 90.1° |
| C10 | C11 | C05 | C12 | 178.0° | 180.0° |
| C10 | C11 | C05 | C04 | 179.8° | 180.0° |
| C10 | C11 | C12 | C03 | 169.8° | 162.8° |
| C10 | C11 | C12 | N13 | 59.9° | 78.3° |
| C10 | C11 | C12 | H121 | 56.5° | 43.8° |
| C11 | C10 | C09 | H091 | 179.3° | 179.9° |
| C11 | C05 | C04 | C03 | 11.6° | 17.2° |
| C05 | C11 | C12 | C03 | 8.1° | 17.2° |
| C05 | C11 | C12 | N13 | 122.2° | 101.8° |
| C05 | C11 | C12 | H121 | 121.4° | 136.2° |
| C05 | C11 | C10 | H101 | 178.9° | 180.0° |
| C11 | C05 | C04 | H041 | 131.1° | 101.8° |
| C11 | C05 | C04 | H042 | 107.9° | 136.1° |
| C04 | C05 | C11 | C12 | 2.2° | 0.0° |
| C05 | C04 | C03 | H041 | 119.5° | 118.9° |
| C05 | C04 | C03 | H042 | 119.5° | 119.0° |
| C05 | C04 | C03 | C12 | 16.1° | 26.3° |
| C05 | C04 | C03 | C02 | 135.9° | 144.5° |
| C05 | C04 | C03 | H031 | 101.7° | 92.0° |
| C05 | C04 | H041 | H042 | 121.5° | 122.2° |
| C11 | C12 | C03 | C04 | 14.8° | 26.4° |
| C11 | C12 | C03 | N13 | 125.7° | 119.0° |
| C11 | C12 | C03 | H121 | 113.2° | 119.0° |
| C11 | C12 | C03 | C02 | 136.9° | 144.6° |
| C11 | C12 | N13 | H121 | 115.8° | 122.1° |
| C11 | C12 | N13 | C14 | 75.8° | 87.8° |
| C12 | C11 | C10 | H101 | 1.2° | 0.0° |
| C11 | C12 | C03 | H031 | 102.9° | 92.1° |
| C11 | C12 | N13 | H131 | 104.2° | 92.2° |
| C04 | C03 | C12 | C02 | 122.0° | 118.3° |
| C04 | C03 | C12 | H031 | 117.8° | 118.4° |
| C04 | C03 | C02 | H031 | 122.4° | 123.7° |
| C04 | C03 | C12 | N13 | 110.8° | 92.6° |
| C04 | C03 | C02 | O01 | 167.2° | 18.4° |
| C04 | C03 | C02 | O25 | 13.0° | 161.6° |
| C04 | C03 | C12 | H121 | 128.0° | 145.4° |
| C03 | C04 | H041 | H042 | 121.4° | 122.1° |
| C12 | C03 | C02 | H031 | 120.3° | 123.3° |
| C03 | C12 | N13 | H121 | 120.7° | 122.1° |
| C12 | C03 | C02 | O01 | 75.5° | 94.6° |
| C12 | C03 | C02 | O25 | 104.4° | 85.4° |
| C03 | C12 | N13 | C14 | 160.7° | 156.4° |
| C12 | C03 | C04 | H041 | 135.6° | 92.6° |
| C12 | C03 | C04 | H042 | 103.5° | 145.3° |
| C03 | C12 | N13 | H131 | 19.3° | 23.6° |
| C02 | C03 | C12 | N13 | 11.2° | 25.7° |
| C03 | C02 | O01 | O25 | 179.8° | 180.0° |
| C02 | C03 | C12 | H121 | 109.9° | 96.4° |
| C02 | C03 | C04 | H041 | 104.6° | 25.7° |
| C02 | C03 | C04 | H042 | 16.4° | 96.4° |
| C03 | C02 | O25 | H2 | 179.8° | 179.9° |
| C12 | N13 | C14 | O24 | 2.7° | 0.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 176.6° | 180.0° |
| N13 | C12 | C03 | H031 | 131.4° | 149.0° |
| O24 | C14 | N13 | C15 | 173.9° | 180.0° |
| O24 | C14 | C15 | C16 | 10.6° | 0.0° |
| O24 | C14 | C15 | C23 | 173.5° | 179.0° |
| O24 | C14 | N13 | H131 | 177.3° | 180.0° |
| O01 | C02 | C03 | H031 | 44.8° | 142.1° |
| O01 | C02 | O25 | H2 | 0.0° | 0.1° |
| O25 | C02 | C03 | H031 | 135.3° | 37.9° |
| N13 | C14 | C15 | C16 | 163.5° | 180.0° |
| N13 | C14 | C15 | C23 | 12.4° | 1.0° |
| C14 | N13 | C12 | H121 | 40.0° | 34.3° |
| C14 | C15 | C16 | C23 | 175.9° | 179.1° |
| C14 | C15 | C16 | C17 | 177.6° | 180.0° |
| C14 | C15 | C23 | C22 | 177.6° | 179.7° |
| C14 | C15 | C16 | H161 | 2.4° | 0.9° |
| C14 | C15 | C23 | H231 | 2.5° | 1.0° |
| C15 | C14 | N13 | H131 | 3.4° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.1° |
| C15 | C16 | C17 | N21 | 179.4° | 179.4° |
| C15 | C16 | C17 | C18 | 0.7° | 0.6° |
| C16 | C15 | C23 | C22 | 1.8° | 0.6° |
| C16 | C15 | C23 | H231 | 178.2° | 180.0° |
| C17 | C16 | C15 | C23 | 1.7° | 0.9° |
| C16 | C17 | N21 | C18 | 179.9° | 179.9° |
| C16 | C17 | N21 | C20 | 179.9° | 179.9° |
| C16 | C17 | C18 | C22 | 0.1° | 0.0° |
| C16 | C17 | C18 | N19 | 180.0° | 179.8° |
| C15 | C23 | C22 | H231 | 180.0° | 179.4° |
| C15 | C23 | C22 | C18 | 0.9° | 0.0° |
| C23 | C15 | C16 | H161 | 178.3° | 180.0° |
| C15 | C23 | C22 | H221 | 179.1° | 180.0° |
| N21 | C17 | C18 | C22 | 179.8° | 180.0° |
| N21 | C17 | C18 | N19 | 0.0° | 0.2° |
| C17 | N21 | C20 | N19 | 0.0° | 0.1° |
| N21 | C17 | C16 | H161 | 0.6° | 0.4° |
| C17 | N21 | C20 | H201 | 180.0° | 179.9° |
| C18 | C17 | N21 | C20 | 0.0° | 0.1° |
| C17 | C18 | C22 | C23 | 0.0° | 0.3° |
| C17 | C18 | C22 | N19 | 179.8° | 179.7° |
| C17 | C18 | N19 | C20 | 0.0° | 0.2° |
| C18 | C17 | C16 | H161 | 179.3° | 179.7° |
| C17 | C18 | C22 | H221 | 180.0° | 179.7° |
| C17 | C18 | N19 | H191 | 180.0° | 179.8° |
| N21 | C20 | N19 | C18 | 0.0° | 0.2° |
| N21 | C20 | N19 | H201 | 180.0° | 179.8° |
| N21 | C20 | N19 | H191 | 180.0° | 179.8° |
| C23 | C22 | C18 | H221 | 180.0° | 180.0° |
| C23 | C22 | C18 | N19 | 179.8° | 180.0° |
| C22 | C18 | N19 | C20 | 179.8° | 180.0° |
| C18 | C22 | C23 | H231 | 179.1° | 179.4° |
| C22 | C18 | N19 | H191 | 0.2° | 0.0° |
| C18 | N19 | C20 | H191 | 180.0° | 180.0° |
| C18 | N19 | C20 | H201 | 180.0° | 180.0° |
| N19 | C18 | C22 | H221 | 0.2° | 0.1° |
| H121 | C12 | C03 | H031 | 10.3° | 26.9° |
| H121 | C12 | N13 | H131 | 140.0° | 145.7° |
| H101 | C10 | C09 | H091 | 0.7° | 0.1° |
| H201 | C20 | N19 | H191 | 0.0° | 0.0° |
| H031 | C03 | C04 | H041 | 17.8° | 149.2° |
| H031 | C03 | C04 | H042 | 138.7° | 27.1° |
| H081 | C08 | C09 | H091 | 0.4° | 0.0° |
| H221 | C22 | C23 | H231 | 0.9° | 0.7° |
