QTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| N05 | C04 | sing | 1.49Å | 1.51Å | |
| N07 | C06 | doub | 1.33Å | 1.37Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.36Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N09 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.46Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.41Å | |
| C18 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | N05 | sing | 1.39Å | 1.48Å | |
| C19 | N05 | sing | 1.49Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.58Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.54Å | 1.54Å | |
| C23 | C22 | sing | 1.54Å | 1.56Å | |
| C04 | C03 | sing | 1.55Å | 1.51Å | |
| F24 | C03 | sing | 1.40Å | 1.43Å | |
| C03 | C02 | sing | 1.51Å | 1.59Å | |
| O25 | C02 | sing | 1.34Å | 1.29Å | |
| C03 | C20 | sing | 1.53Å | 1.56Å | |
| C06 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C23 | sing | 1.53Å | 1.57Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | 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 | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 117.2° | 120.0° |
| O01 | C02 | O25 | 124.8° | 120.0° |
| C04 | N05 | C06 | 117.2° | 111.0° |
| C04 | N05 | C19 | 103.5° | 104.4° |
| N05 | C04 | C03 | 108.5° | 104.6° |
| N05 | C04 | H041 | 109.7° | 110.3° |
| N05 | C04 | H042 | 109.7° | 110.5° |
| C06 | N07 | C08 | 116.6° | 120.9° |
| N07 | C06 | N05 | 117.2° | 120.5° |
| N07 | C06 | C18 | 120.8° | 119.0° |
| N07 | C08 | N09 | 125.2° | 121.9° |
| N07 | C08 | H081 | 117.4° | 119.1° |
| C08 | N09 | C10 | 119.8° | 120.9° |
| N09 | C08 | H081 | 117.4° | 119.0° |
| N09 | C10 | N11 | 117.1° | 120.4° |
| N09 | C10 | C18 | 118.8° | 119.1° |
| N11 | C12 | C13 | 120.1° | 120.0° |
| C12 | N11 | C10 | 122.7° | 120.0° |
| N11 | C12 | C17 | 122.6° | 120.1° |
| C12 | N11 | H111 | 118.6° | 120.0° |
| C12 | C13 | C14 | 121.9° | 119.9° |
| C13 | C12 | C17 | 117.3° | 119.9° |
| C12 | C13 | H131 | 119.0° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C14 | C13 | H131 | 119.1° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | H151 | 120.3° | 119.9° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C15 | C16 | H161 | 119.9° | 119.9° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C16 | C17 | C12 | 121.1° | 119.9° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.1° |
| N11 | C10 | C18 | 124.1° | 120.5° |
| C10 | N11 | H111 | 118.7° | 120.0° |
| C10 | C18 | C06 | 118.8° | 118.2° |
| C10 | C18 | H181 | 120.6° | 120.9° |
| C06 | N05 | C19 | 113.4° | 111.0° |
| N05 | C06 | C18 | 122.1° | 120.5° |
| N05 | C19 | C20 | 108.7° | 104.4° |
| N05 | C19 | H192 | 109.7° | 110.5° |
| N05 | C19 | H191 | 109.7° | 110.5° |
| C19 | C20 | C21 | 108.6° | 115.6° |
| C19 | C20 | C03 | 104.1° | 106.1° |
| C19 | C20 | C23 | 118.7° | 115.6° |
| C20 | C19 | H192 | 109.7° | 110.5° |
| C20 | C19 | H191 | 109.7° | 110.5° |
| C20 | C21 | C22 | 90.5° | 86.8° |
| C21 | C20 | C03 | 116.7° | 115.7° |
| C21 | C20 | C23 | 89.2° | 88.1° |
| C20 | C21 | H212 | 114.0° | 113.7° |
| C20 | C21 | H211 | 114.0° | 113.7° |
| C21 | C22 | C23 | 89.7° | 87.3° |
| C22 | C21 | H212 | 114.0° | 113.6° |
| C22 | C21 | H211 | 114.0° | 113.7° |
| C21 | C22 | H221 | 114.1° | 113.6° |
| C21 | C22 | H222 | 114.1° | 113.6° |
| C22 | C23 | C20 | 88.9° | 86.8° |
| C23 | C22 | H221 | 114.2° | 113.6° |
| C23 | C22 | H222 | 114.1° | 113.6° |
| C22 | C23 | H232 | 114.3° | 113.7° |
| C22 | C23 | H231 | 114.3° | 113.7° |
| C04 | C03 | F24 | 106.2° | 110.5° |
| C04 | C03 | C02 | 107.5° | 110.4° |
| C04 | C03 | C20 | 102.7° | 104.7° |
| C03 | C04 | H041 | 109.7° | 110.4° |
| C03 | C04 | H042 | 109.7° | 110.4° |
| F24 | C03 | C02 | 107.7° | 110.3° |
| F24 | C03 | C20 | 113.6° | 110.4° |
| C03 | C02 | O25 | 118.0° | 120.0° |
| C02 | C03 | C20 | 118.3° | 110.4° |
| C02 | O25 | H1 | 109.5° | 117.0° |
| C03 | C20 | C23 | 119.2° | 115.6° |
| C06 | C18 | H181 | 120.6° | 120.8° |
| C12 | C17 | H171 | 119.5° | 120.0° |
| C20 | C23 | H232 | 114.3° | 113.7° |
| C20 | C23 | H231 | 114.3° | 113.7° |
| H192 | C19 | H191 | 109.5° | 110.5° |
| H041 | C04 | H042 | 109.4° | 110.3° |
| H212 | C21 | H211 | 109.4° | 112.8° |
| H221 | C22 | H222 | 109.5° | 112.8° |
| H232 | C23 | H231 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 120.1° | 31.0° |
| O01 | C02 | C03 | F24 | 6.1° | 153.4° |
| O01 | C02 | C03 | O25 | 179.8° | 179.9° |
| O01 | C02 | C03 | C20 | 124.4° | 84.3° |
| O01 | C02 | O25 | H1 | 0.0° | 0.1° |
| C04 | N05 | C06 | N07 | 155.5° | 115.6° |
| C04 | N05 | C06 | C19 | 120.5° | 115.7° |
| C04 | N05 | C19 | C20 | 14.2° | 38.6° |
| N05 | C04 | C03 | H041 | 119.9° | 118.7° |
| N05 | C04 | C03 | H042 | 119.9° | 119.0° |
| N05 | C04 | C03 | F24 | 156.2° | 142.5° |
| N05 | C04 | C03 | C02 | 88.7° | 95.1° |
| N05 | C04 | C03 | C20 | 36.7° | 23.7° |
| C04 | N05 | C06 | C18 | 25.1° | 64.3° |
| C04 | N05 | C19 | H192 | 105.7° | 157.3° |
| C04 | N05 | C19 | H191 | 134.1° | 80.2° |
| N05 | C04 | H041 | H042 | 120.4° | 122.4° |
| C06 | N07 | C08 | N09 | 0.6° | 0.3° |
| N07 | C06 | C18 | C10 | 0.6° | 0.0° |
| N07 | C06 | N05 | C18 | 179.4° | 179.9° |
| N07 | C06 | N05 | C19 | 35.0° | 0.1° |
| N07 | C06 | C18 | H181 | 179.4° | 179.8° |
| C06 | N07 | C08 | H081 | 179.4° | 180.0° |
| N07 | C08 | N09 | H081 | 180.0° | 179.7° |
| N07 | C08 | N09 | C10 | 0.5° | 0.6° |
| C08 | N07 | C06 | N05 | 180.0° | 180.0° |
| C08 | N07 | C06 | C18 | 0.6° | 0.1° |
| C08 | N09 | C10 | N11 | 180.0° | 179.5° |
| C08 | N09 | C10 | C18 | 0.5° | 0.6° |
| N09 | C10 | N11 | C12 | 178.3° | 5.5° |
| N09 | C10 | N11 | C18 | 179.5° | 179.9° |
| N09 | C10 | C18 | C06 | 0.5° | 0.3° |
| N09 | C10 | C18 | H181 | 179.5° | 180.0° |
| C10 | N09 | C08 | H081 | 179.5° | 179.7° |
| N09 | C10 | N11 | H111 | 1.7° | 174.5° |
| N11 | C12 | C13 | C17 | 178.9° | 179.2° |
| N11 | C12 | C13 | C14 | 179.6° | 179.9° |
| N11 | C12 | C17 | C16 | 179.7° | 179.8° |
| C12 | N11 | C10 | H111 | 180.0° | 180.0° |
| C12 | N11 | C10 | C18 | 2.1° | 174.4° |
| N11 | C12 | C17 | H171 | 0.3° | 0.2° |
| N11 | C12 | C13 | H131 | 0.4° | 0.5° |
| C12 | C13 | C14 | H131 | 180.0° | 179.4° |
| C12 | C13 | C14 | C15 | 0.4° | 0.6° |
| C13 | C12 | C17 | C16 | 0.8° | 0.5° |
| C13 | C12 | N11 | C10 | 133.0° | 147.8° |
| C13 | C12 | C17 | H171 | 179.2° | 179.5° |
| C12 | C13 | C14 | H141 | 179.6° | 179.5° |
| C13 | C12 | N11 | H111 | 47.0° | 32.2° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C12 | C17 | 0.7° | 0.8° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C14 | C15 | C16 | H161 | 179.6° | 179.9° |
| C15 | C14 | C13 | H131 | 179.6° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.7° |
| C15 | C16 | C17 | C12 | 0.7° | 0.0° |
| C15 | C16 | C17 | H171 | 179.3° | 180.0° |
| C16 | C15 | C14 | H141 | 179.7° | 179.9° |
| C16 | C17 | C12 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.5° | 179.7° |
| N11 | C10 | C18 | C06 | 179.9° | 179.8° |
| C10 | N11 | C12 | C17 | 48.1° | 32.9° |
| N11 | C10 | C18 | H181 | 0.1° | 0.0° |
| C10 | C18 | C06 | N05 | 180.0° | 180.0° |
| C10 | C18 | C06 | H181 | 180.0° | 179.8° |
| C18 | C10 | N11 | H111 | 177.9° | 5.6° |
| C06 | N05 | C19 | C20 | 142.2° | 158.2° |
| C06 | N05 | C04 | C03 | 157.6° | 158.6° |
| N05 | C06 | C18 | H181 | 0.0° | 0.3° |
| C06 | N05 | C19 | H192 | 22.3° | 83.0° |
| C06 | N05 | C19 | H191 | 97.9° | 39.5° |
| C06 | N05 | C04 | H041 | 82.5° | 39.8° |
| C06 | N05 | C04 | H042 | 37.8° | 82.5° |
| N05 | C19 | C20 | H192 | 119.9° | 118.8° |
| N05 | C19 | C20 | H191 | 119.9° | 118.7° |
| N05 | C19 | C20 | C21 | 117.7° | 152.8° |
| C19 | N05 | C04 | C03 | 32.0° | 38.9° |
| N05 | C19 | C20 | C03 | 7.4° | 23.2° |
| C19 | N05 | C06 | C18 | 145.6° | 180.0° |
| N05 | C19 | C20 | C23 | 142.7° | 106.4° |
| N05 | C19 | H192 | H191 | 120.4° | 122.5° |
| C19 | N05 | C04 | H041 | 151.9° | 79.9° |
| C19 | N05 | C04 | H042 | 87.8° | 157.8° |
| C19 | C20 | C21 | C03 | 117.2° | 124.8° |
| C19 | C20 | C21 | C23 | 120.1° | 117.6° |
| C19 | C20 | C21 | C22 | 110.5° | 92.7° |
| C19 | C20 | C23 | C22 | 101.4° | 92.7° |
| C19 | C20 | C03 | C04 | 25.8° | 0.3° |
| C19 | C20 | C03 | F24 | 140.0° | 119.2° |
| C19 | C20 | C03 | C02 | 92.3° | 118.5° |
| C19 | C20 | C03 | C23 | 135.0° | 129.5° |
| C20 | C19 | H192 | H191 | 120.4° | 122.5° |
| C19 | C20 | C21 | H212 | 132.8° | 152.9° |
| C19 | C20 | C21 | H211 | 6.2° | 21.9° |
| C19 | C20 | C23 | H232 | 142.2° | 21.8° |
| C19 | C20 | C23 | H231 | 15.0° | 152.8° |
| C20 | C21 | C22 | H212 | 116.7° | 114.5° |
| C20 | C21 | C22 | H211 | 116.7° | 114.5° |
| C20 | C21 | C22 | C23 | 9.7° | 24.7° |
| C21 | C20 | C03 | C04 | 93.9° | 129.3° |
| C21 | C20 | C03 | F24 | 20.3° | 10.4° |
| C21 | C20 | C03 | C02 | 148.0° | 111.9° |
| C21 | C20 | C03 | C23 | 105.3° | 100.9° |
| C21 | C20 | C19 | H192 | 2.2° | 88.4° |
| C21 | C20 | C19 | H191 | 122.4° | 34.1° |
| C20 | C21 | H212 | H211 | 128.9° | 131.4° |
| C20 | C21 | C22 | H221 | 126.2° | 139.3° |
| C20 | C21 | C22 | H222 | 106.8° | 90.0° |
| C21 | C20 | C23 | H232 | 106.9° | 139.4° |
| C21 | C20 | C23 | H231 | 125.8° | 89.6° |
| C21 | C22 | C23 | H221 | 116.5° | 114.6° |
| C21 | C22 | C23 | H222 | 116.5° | 114.6° |
| C22 | C21 | C20 | C03 | 132.3° | 142.5° |
| C22 | C21 | H212 | H211 | 129.0° | 131.4° |
| C21 | C22 | H221 | H222 | 129.3° | 131.1° |
| C21 | C22 | C23 | H232 | 106.8° | 139.2° |
| C21 | C22 | C23 | H231 | 125.9° | 89.8° |
| C22 | C23 | C20 | C03 | 130.0° | 142.6° |
| C22 | C23 | C20 | H232 | 116.4° | 114.5° |
| C22 | C23 | C20 | H231 | 116.4° | 114.5° |
| C23 | C22 | C21 | H212 | 107.0° | 89.8° |
| C23 | C22 | C21 | H211 | 126.3° | 139.2° |
| C23 | C22 | H221 | H222 | 129.4° | 131.2° |
| C22 | C23 | H232 | H231 | 129.8° | 131.4° |
| C04 | C03 | F24 | C02 | 114.9° | 122.3° |
| C04 | C03 | F24 | C20 | 112.1° | 115.3° |
| C04 | C03 | C02 | C20 | 115.5° | 115.2° |
| C04 | C03 | C02 | O25 | 60.0° | 149.1° |
| C04 | C03 | C20 | C23 | 160.8° | 129.8° |
| C03 | C04 | H041 | H042 | 120.5° | 122.4° |
| F24 | C03 | C02 | C20 | 130.4° | 122.4° |
| F24 | C03 | C02 | O25 | 174.1° | 26.7° |
| F24 | C03 | C20 | C23 | 85.0° | 111.3° |
| F24 | C03 | C04 | H041 | 83.9° | 23.8° |
| F24 | C03 | C04 | H042 | 36.3° | 98.5° |
| C02 | C03 | C20 | C23 | 42.8° | 11.0° |
| C02 | C03 | C04 | H041 | 31.1° | 146.2° |
| C02 | C03 | C04 | H042 | 151.4° | 23.9° |
| C03 | C02 | O25 | H1 | 179.8° | 180.0° |
| O25 | C02 | C03 | C20 | 55.5° | 95.7° |
| C03 | C20 | C19 | H192 | 127.2° | 142.0° |
| C03 | C20 | C19 | H191 | 112.5° | 95.5° |
| C20 | C03 | C04 | H041 | 156.6° | 95.0° |
| C20 | C03 | C04 | H042 | 83.1° | 142.6° |
| C03 | C20 | C21 | H212 | 15.6° | 28.1° |
| C03 | C20 | C21 | H211 | 111.0° | 102.9° |
| C03 | C20 | C23 | H232 | 13.6° | 103.0° |
| C03 | C20 | C23 | H231 | 113.7° | 28.0° |
| C12 | C17 | C16 | H161 | 179.3° | 179.7° |
| C17 | C12 | C13 | H131 | 179.3° | 179.8° |
| C17 | C12 | N11 | H111 | 131.9° | 147.0° |
| C23 | C20 | C19 | H192 | 97.4° | 12.4° |
| C23 | C20 | C19 | H191 | 22.8° | 134.9° |
| C23 | C20 | C21 | H212 | 107.0° | 89.6° |
| C23 | C20 | C21 | H211 | 126.4° | 139.4° |
| C20 | C23 | C22 | H221 | 126.1° | 139.3° |
| C20 | C23 | C22 | H222 | 106.9° | 89.9° |
| C20 | C23 | H232 | H231 | 129.7° | 131.4° |
| H161 | C16 | C17 | H171 | 0.7° | 0.3° |
| H161 | C16 | C15 | H151 | 0.5° | 0.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.1° |
| H141 | C14 | C13 | H131 | 0.4° | 0.1° |
| H212 | C21 | C22 | H221 | 9.5° | 24.8° |
| H212 | C21 | C22 | H222 | 136.5° | 155.5° |
| H211 | C21 | C22 | H221 | 117.1° | 106.2° |
| H211 | C21 | C22 | H222 | 9.8° | 24.6° |
| H221 | C22 | C23 | H232 | 9.7° | 106.2° |
| H221 | C22 | C23 | H231 | 117.6° | 24.8° |
| H222 | C22 | C23 | H232 | 136.7° | 24.5° |
| H222 | C22 | C23 | H231 | 9.4° | 155.6° |
