Q4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.41Å | 1.30Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | N17 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.31Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.30Å | |
| C15 | O14 | sing | 1.43Å | 1.35Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C03 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | C27 | sing | 1.47Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.35Å | Aromatic |
| C22 | N25 | sing | 1.38Å | 1.30Å | Aromatic |
| C24 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.34Å | 1.40Å | Aromatic |
| C26 | N25 | sing | 1.37Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C03 | C04 | sing | 1.54Å | 1.49Å | |
| C04 | N05 | sing | 1.46Å | 1.50Å | |
| C06 | C07 | sing | 1.47Å | 1.50Å | |
| C06 | N05 | sing | 1.35Å | 1.34Å | |
| C06 | O18 | doub | 1.22Å | 1.21Å | |
| C07 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| C07 | N17 | sing | 1.38Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.42Å | 1.36Å | Aromatic |
| C09 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | N05 | sing | 1.40Å | 1.37Å | |
| C02 | CL1 | sing | 1.80Å | 1.96Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 122.6° | 119.6° |
| C09 | C10 | N17 | 109.7° | 107.4° |
| C10 | C09 | C08 | 105.4° | 107.0° |
| C10 | C09 | C16 | 119.5° | 119.8° |
| C11 | C10 | N17 | 127.7° | 133.0° |
| C10 | C11 | C12 | 117.7° | 120.1° |
| C10 | C11 | H111 | 121.2° | 120.0° |
| C10 | N17 | C07 | 111.1° | 108.8° |
| C10 | N17 | H171 | 124.4° | 125.6° |
| C12 | C13 | C16 | 122.6° | 120.3° |
| C12 | C13 | O14 | 116.9° | 119.8° |
| C13 | C12 | C11 | 120.1° | 120.6° |
| C13 | C12 | H121 | 119.9° | 119.7° |
| C16 | C13 | O14 | 120.5° | 119.8° |
| C13 | C16 | C09 | 117.5° | 119.7° |
| C13 | C16 | H161 | 121.2° | 120.1° |
| C13 | O14 | C15 | 113.6° | 117.0° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.4° | 109.5° |
| O14 | C15 | H153 | 109.5° | 109.4° |
| C21 | C20 | C03 | 135.2° | 131.2° |
| C21 | C20 | C19 | 115.1° | 120.2° |
| C20 | C21 | C22 | 125.2° | 120.1° |
| C20 | C21 | C27 | 129.5° | 133.9° |
| C03 | C20 | C19 | 109.7° | 108.7° |
| C20 | C03 | C02 | 111.7° | 110.4° |
| C20 | C03 | C04 | 103.0° | 104.6° |
| C20 | C03 | H031 | 109.5° | 110.4° |
| C20 | C19 | C24 | 117.1° | 119.3° |
| C20 | C19 | N05 | 111.3° | 111.6° |
| C22 | C21 | C27 | 105.3° | 106.0° |
| C21 | C22 | C23 | 121.6° | 119.3° |
| C21 | C22 | N25 | 110.5° | 107.2° |
| C21 | C27 | C26 | 106.6° | 107.0° |
| C21 | C27 | H271 | 126.7° | 126.5° |
| C23 | C22 | N25 | 127.9° | 133.6° |
| C22 | C23 | C24 | 113.3° | 120.1° |
| C22 | C23 | H231 | 123.4° | 120.0° |
| C22 | N25 | C26 | 109.3° | 109.8° |
| C22 | N25 | H251 | 125.3° | 125.0° |
| C19 | C24 | C23 | 127.7° | 121.0° |
| C24 | C19 | N05 | 131.5° | 129.1° |
| C19 | C24 | H241 | 116.2° | 119.5° |
| C23 | C24 | H241 | 116.2° | 119.5° |
| C24 | C23 | H231 | 123.4° | 119.9° |
| C27 | C26 | N25 | 108.2° | 110.0° |
| C27 | C26 | H261 | 125.9° | 125.0° |
| C26 | C27 | H271 | 126.7° | 126.5° |
| N25 | C26 | H261 | 125.9° | 125.0° |
| C26 | N25 | H251 | 125.3° | 125.1° |
| C02 | C03 | C04 | 113.9° | 110.4° |
| C03 | C02 | CL1 | 118.1° | 109.4° |
| C03 | C02 | H022 | 107.3° | 109.5° |
| C03 | C02 | H021 | 107.2° | 109.4° |
| C02 | C03 | H031 | 108.8° | 110.4° |
| C03 | C04 | N05 | 107.0° | 105.1° |
| C04 | C03 | H031 | 109.7° | 110.5° |
| C03 | C04 | H041 | 110.1° | 110.3° |
| C03 | C04 | H042 | 110.1° | 110.3° |
| C04 | N05 | C06 | 123.7° | 125.0° |
| C04 | N05 | C19 | 108.1° | 110.1° |
| N05 | C04 | H041 | 110.1° | 110.3° |
| N05 | C04 | H042 | 110.1° | 110.3° |
| C07 | C06 | N05 | 133.9° | 120.0° |
| C07 | C06 | O18 | 114.5° | 120.0° |
| C06 | C07 | C08 | 136.6° | 125.4° |
| C06 | C07 | N17 | 119.7° | 125.5° |
| N05 | C06 | O18 | 111.4° | 120.0° |
| C06 | N05 | C19 | 128.1° | 124.9° |
| C08 | C07 | N17 | 103.3° | 109.1° |
| C07 | C08 | C09 | 110.3° | 107.8° |
| C07 | C08 | H081 | 124.9° | 126.1° |
| C07 | N17 | H171 | 124.4° | 125.6° |
| C08 | C09 | C16 | 135.1° | 133.3° |
| C09 | C08 | H081 | 124.8° | 126.1° |
| C09 | C16 | H161 | 121.2° | 120.2° |
| C12 | C11 | H111 | 121.1° | 119.9° |
| C11 | C12 | H121 | 119.9° | 119.7° |
| CL1 | C02 | H022 | 107.3° | 109.5° |
| CL1 | C02 | H021 | 107.3° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | N17 | 178.2° | 179.7° |
| C10 | C09 | C16 | C13 | 0.2° | 0.0° |
| C10 | C09 | C08 | C07 | 2.4° | 0.4° |
| C09 | C10 | N17 | C07 | 2.1° | 0.1° |
| C10 | C09 | C08 | C16 | 178.6° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C08 | H081 | 177.6° | 179.6° |
| C09 | C10 | C11 | H111 | 179.7° | 180.0° |
| C10 | C09 | C16 | H161 | 179.8° | 180.0° |
| C09 | C10 | N17 | H171 | 177.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C11 | C10 | N17 | C07 | 179.4° | 179.7° |
| C11 | C10 | C09 | C08 | 178.3° | 180.0° |
| C11 | C10 | C09 | C16 | 0.6° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.2° | 180.0° |
| C11 | C10 | N17 | H171 | 0.5° | 0.2° |
| C10 | N17 | C07 | C06 | 178.3° | 179.8° |
| C10 | N17 | C07 | C08 | 3.5° | 0.3° |
| C10 | N17 | C07 | H171 | 180.0° | 179.9° |
| N17 | C10 | C09 | C08 | 0.3° | 0.2° |
| N17 | C10 | C09 | C16 | 179.1° | 179.8° |
| N17 | C10 | C11 | C12 | 178.5° | 179.8° |
| N17 | C10 | C11 | H111 | 1.5° | 0.3° |
| C12 | C13 | C16 | O14 | 177.6° | 180.0° |
| C12 | C13 | O14 | C15 | 50.6° | 0.0° |
| C12 | C13 | C16 | C09 | 1.3° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 179.2° | 180.0° |
| C12 | C13 | C16 | H161 | 178.7° | 179.9° |
| C16 | C13 | O14 | C15 | 127.1° | 179.9° |
| C13 | C16 | C09 | C08 | 178.6° | 180.0° |
| C13 | C16 | C09 | H161 | 180.0° | 180.0° |
| C16 | C13 | C12 | C11 | 1.6° | 0.1° |
| C16 | C13 | C12 | H121 | 178.4° | 180.0° |
| O14 | C13 | C16 | C09 | 178.9° | 180.0° |
| O14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C13 | O14 | C15 | H151 | 180.0° | 60.0° |
| C13 | O14 | C15 | H152 | 60.0° | 60.1° |
| C13 | O14 | C15 | H153 | 60.0° | 180.0° |
| O14 | C13 | C12 | H121 | 0.7° | 0.1° |
| O14 | C13 | C16 | H161 | 1.1° | 0.0° |
| O14 | C15 | H151 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H153 | 120.0° | 120.0° |
| O14 | C15 | H152 | H153 | 120.0° | 119.9° |
| C21 | C20 | C03 | C19 | 179.5° | 179.8° |
| C20 | C21 | C22 | C27 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 1.4° | 0.1° |
| C20 | C21 | C22 | N25 | 179.1° | 180.0° |
| C21 | C20 | C19 | C24 | 0.6° | 0.0° |
| C20 | C21 | C27 | C26 | 178.2° | 180.0° |
| C21 | C20 | C03 | C02 | 61.4° | 61.3° |
| C21 | C20 | C03 | C04 | 175.9° | 180.0° |
| C21 | C20 | C19 | N05 | 178.5° | 179.8° |
| C21 | C20 | C03 | H031 | 59.2° | 61.1° |
| C20 | C21 | C27 | H271 | 1.8° | 0.0° |
| C03 | C20 | C21 | C22 | 180.0° | 179.9° |
| C03 | C20 | C21 | C27 | 0.2° | 0.0° |
| C03 | C20 | C19 | C24 | 179.0° | 179.8° |
| C20 | C03 | C02 | C04 | 116.2° | 115.1° |
| C20 | C03 | C02 | H031 | 121.0° | 122.4° |
| C20 | C03 | C04 | H031 | 116.5° | 118.8° |
| C20 | C03 | C04 | N05 | 8.2° | 0.0° |
| C03 | C20 | C19 | N05 | 1.1° | 0.4° |
| C20 | C03 | C02 | CL1 | 151.3° | 180.0° |
| C20 | C03 | C02 | H022 | 87.5° | 59.9° |
| C20 | C03 | C02 | H021 | 30.0° | 60.1° |
| C20 | C03 | C04 | H041 | 127.8° | 118.9° |
| C20 | C03 | C04 | H042 | 111.4° | 119.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.3° |
| C19 | C20 | C21 | C27 | 179.7° | 179.7° |
| C20 | C19 | C24 | N05 | 177.3° | 179.7° |
| C20 | C19 | C24 | C23 | 1.1° | 0.6° |
| C19 | C20 | C03 | C02 | 118.0° | 118.5° |
| C19 | C20 | C03 | C04 | 4.6° | 0.2° |
| C20 | C19 | N05 | C04 | 6.5° | 0.5° |
| C20 | C19 | N05 | C06 | 171.6° | 179.8° |
| C20 | C19 | C24 | H241 | 178.8° | 179.9° |
| C19 | C20 | C03 | H031 | 121.3° | 119.1° |
| C21 | C22 | C23 | N25 | 179.4° | 179.9° |
| C21 | C22 | C23 | C24 | 0.9° | 0.5° |
| C22 | C21 | C27 | C26 | 1.6° | 0.0° |
| C21 | C22 | N25 | C26 | 0.6° | 0.0° |
| C21 | C22 | C23 | H231 | 179.1° | 180.0° |
| C22 | C21 | C27 | H271 | 178.4° | 179.9° |
| C21 | C22 | N25 | H251 | 179.4° | 180.0° |
| C27 | C21 | C22 | C23 | 178.8° | 180.0° |
| C27 | C21 | C22 | N25 | 0.7° | 0.0° |
| C21 | C27 | C26 | H271 | 180.0° | 180.0° |
| C21 | C27 | C26 | N25 | 2.0° | 0.0° |
| C21 | C27 | C26 | H261 | 178.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.3° | 0.9° |
| C22 | C23 | C24 | H231 | 180.0° | 179.4° |
| C23 | C22 | N25 | C26 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 179.6° | 179.6° |
| C23 | C22 | N25 | H251 | 0.0° | 0.0° |
| N25 | C22 | C23 | C24 | 179.8° | 179.4° |
| C22 | N25 | C26 | C27 | 1.6° | 0.0° |
| C22 | N25 | C26 | H251 | 180.0° | 180.0° |
| C22 | N25 | C26 | H261 | 178.4° | 180.0° |
| N25 | C22 | C23 | H231 | 0.2° | 0.0° |
| C19 | C24 | C23 | H241 | 180.0° | 179.5° |
| C24 | C19 | N05 | C04 | 176.1° | 179.8° |
| C24 | C19 | N05 | C06 | 5.8° | 0.1° |
| C19 | C24 | C23 | H231 | 179.7° | 179.7° |
| C23 | C24 | C19 | N05 | 178.5° | 179.1° |
| C27 | C26 | N25 | H261 | 180.0° | 180.0° |
| C27 | C26 | N25 | H251 | 178.4° | 180.0° |
| N25 | C26 | C27 | H271 | 178.0° | 179.9° |
| C02 | C03 | C04 | H031 | 122.2° | 122.4° |
| C02 | C03 | C04 | N05 | 113.1° | 118.8° |
| C03 | C02 | CL1 | H022 | 121.2° | 120.0° |
| C03 | C02 | CL1 | H021 | 121.2° | 119.9° |
| C03 | C02 | H022 | H021 | 116.1° | 119.9° |
| C02 | C03 | C04 | H041 | 6.6° | 0.1° |
| C02 | C03 | C04 | H042 | 127.3° | 122.3° |
| C03 | C04 | N05 | H041 | 119.6° | 118.9° |
| C03 | C04 | N05 | H042 | 119.6° | 118.9° |
| C03 | C04 | N05 | C06 | 168.9° | 180.0° |
| C03 | C04 | N05 | C19 | 9.3° | 0.3° |
| C04 | C03 | C02 | CL1 | 92.5° | 64.9° |
| C04 | C03 | C02 | H022 | 28.8° | 55.2° |
| C04 | C03 | C02 | H021 | 146.3° | 175.2° |
| C03 | C04 | H041 | H042 | 121.2° | 122.2° |
| C04 | N05 | C06 | C07 | 176.7° | 5.1° |
| C04 | N05 | C06 | C19 | 177.9° | 179.7° |
| C04 | N05 | C06 | O18 | 0.6° | 175.0° |
| N05 | C04 | C03 | H031 | 124.7° | 118.8° |
| N05 | C04 | H041 | H042 | 121.1° | 122.2° |
| C07 | C06 | N05 | O18 | 176.1° | 179.9° |
| C06 | C07 | C08 | N17 | 173.5° | 179.5° |
| C06 | C07 | C08 | C09 | 177.1° | 179.9° |
| C07 | C06 | N05 | C19 | 1.2° | 175.3° |
| C06 | C07 | C08 | H081 | 2.9° | 0.0° |
| C06 | C07 | N17 | H171 | 1.7° | 0.3° |
| N05 | C06 | C07 | C08 | 18.0° | 174.2° |
| N05 | C06 | C07 | N17 | 169.3° | 6.3° |
| C06 | N05 | C04 | H041 | 49.3° | 61.1° |
| C06 | N05 | C04 | H042 | 71.5° | 61.1° |
| O18 | C06 | C07 | C08 | 158.1° | 5.7° |
| O18 | C06 | C07 | N17 | 14.7° | 173.8° |
| O18 | C06 | N05 | C19 | 177.3° | 4.7° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C16 | 179.0° | 179.6° |
| C08 | C07 | N17 | H171 | 176.6° | 179.8° |
| N17 | C07 | C08 | C09 | 3.6° | 0.4° |
| N17 | C07 | C08 | H081 | 176.4° | 179.6° |
| C08 | C09 | C16 | H161 | 1.4° | 0.1° |
| C16 | C09 | C08 | H081 | 1.0° | 0.4° |
| N05 | C19 | C24 | H241 | 1.5° | 0.3° |
| C19 | N05 | C04 | H041 | 129.0° | 118.6° |
| C19 | N05 | C04 | H042 | 110.3° | 119.2° |
| CL1 | C02 | H022 | H021 | 116.1° | 120.0° |
| CL1 | C02 | C03 | H031 | 30.2° | 57.6° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H241 | C24 | C23 | H231 | 0.4° | 0.2° |
| H261 | C26 | C27 | H271 | 2.0° | 0.0° |
| H261 | C26 | N25 | H251 | 1.6° | 0.0° |
| H022 | C02 | C03 | H031 | 151.5° | 177.7° |
| H021 | C02 | C03 | H031 | 91.0° | 62.3° |
| H031 | C03 | C04 | H041 | 115.7° | 122.3° |
| H031 | C03 | C04 | H042 | 5.1° | 0.1° |
| H111 | C11 | C12 | H121 | 0.8° | 0.0° |
