9TU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | doub | 1.24Å | 1.28Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C25 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| F7 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | F6 | sing | 1.40Å | 1.34Å | |
| C4 | F5 | sing | 1.40Å | 1.35Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | O12 | sing | 1.45Å | 1.44Å | |
| NZ | CE | sing | 1.47Å | 1.46Å | |
| NZ | C13 | sing | 1.35Å | 1.45Å | |
| CE | CD | sing | 1.53Å | 1.51Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C13 | O12 | sing | 1.35Å | 1.41Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.37Å | |
| C | OXT | sing | 1.34Å | 1.36Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C3 | 65.0° | 65.0° |
| N2 | N1 | C3 | 63.2° | 65.0° |
| N2 | C3 | N1 | 51.8° | 50.1° |
| N2 | C3 | C8 | 116.6° | 118.6° |
| N2 | C3 | C4 | 118.9° | 118.6° |
| N1 | C3 | C8 | 118.3° | 118.6° |
| N1 | C3 | C4 | 121.6° | 118.6° |
| C27 | C26 | C25 | 117.6° | 120.0° |
| C26 | C27 | C8 | 121.1° | 120.0° |
| C27 | C26 | H4 | 121.2° | 120.0° |
| C26 | C27 | H22 | 119.4° | 120.0° |
| C26 | C25 | C10 | 124.6° | 119.9° |
| C25 | C26 | H4 | 121.2° | 119.9° |
| C26 | C25 | H21 | 117.7° | 120.0° |
| C27 | C8 | C3 | 111.7° | 120.1° |
| C27 | C8 | C9 | 120.9° | 120.0° |
| C8 | C27 | H22 | 119.5° | 119.9° |
| C8 | C3 | C4 | 114.9° | 116.2° |
| C3 | C8 | C9 | 127.3° | 120.0° |
| C3 | C4 | F7 | 106.4° | 109.5° |
| C3 | C4 | F6 | 108.6° | 109.5° |
| C3 | C4 | F5 | 115.1° | 109.5° |
| C25 | C10 | C9 | 117.3° | 120.0° |
| C25 | C10 | C11 | 111.9° | 120.0° |
| C10 | C25 | H21 | 117.7° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | H7 | 120.7° | 120.1° |
| F7 | C4 | F6 | 108.2° | 109.5° |
| F7 | C4 | F5 | 109.6° | 109.5° |
| F6 | C4 | F5 | 108.7° | 109.5° |
| C9 | C10 | C11 | 130.8° | 120.0° |
| C10 | C9 | H7 | 120.7° | 120.0° |
| C10 | C11 | O12 | 117.5° | 109.4° |
| C10 | C11 | H8 | 107.4° | 109.5° |
| C10 | C11 | H9 | 107.4° | 109.5° |
| C11 | O12 | C13 | 112.2° | 117.0° |
| O12 | C11 | H8 | 107.4° | 109.4° |
| O12 | C11 | H9 | 107.4° | 109.5° |
| CE | NZ | C13 | 115.5° | 120.0° |
| NZ | CE | CD | 106.4° | 109.5° |
| CE | NZ | HZ | 122.2° | 120.0° |
| NZ | CE | HE2 | 110.2° | 109.4° |
| NZ | CE | HE3 | 110.2° | 109.5° |
| NZ | C13 | O14 | 117.2° | 120.0° |
| NZ | C13 | O12 | 125.2° | 120.0° |
| C13 | NZ | HZ | 122.3° | 120.0° |
| CE | CD | CG | 113.4° | 109.5° |
| CE | CD | HD2 | 108.5° | 109.5° |
| CE | CD | HD3 | 108.5° | 109.4° |
| CD | CE | HE2 | 110.2° | 109.4° |
| CD | CE | HE3 | 110.2° | 109.5° |
| O14 | C13 | O12 | 117.5° | 120.0° |
| CD | CG | CB | 108.0° | 109.5° |
| CG | CD | HD2 | 108.5° | 109.5° |
| CG | CD | HD3 | 108.5° | 109.5° |
| CD | CG | HG2 | 109.8° | 109.5° |
| CD | CG | HG3 | 109.8° | 109.4° |
| CG | CB | CA | 109.1° | 109.5° |
| CB | CG | HG2 | 109.8° | 109.4° |
| CB | CG | HG3 | 109.9° | 109.5° |
| CG | CB | HB2 | 109.6° | 109.5° |
| CG | CB | HB3 | 109.6° | 109.5° |
| N | CA | CB | 110.9° | 109.5° |
| N | CA | C | 107.5° | 109.5° |
| N | CA | HA | 107.4° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CB | CA | C | 117.0° | 109.5° |
| CB | CA | HA | 106.9° | 109.5° |
| CA | CB | HB2 | 109.6° | 109.5° |
| CA | CB | HB3 | 109.6° | 109.5° |
| CA | C | O | 118.8° | 120.0° |
| CA | C | OXT | 119.5° | 120.0° |
| C | CA | HA | 106.8° | 109.4° |
| O | C | OXT | 121.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| HD2 | CD | HD3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.5° |
| HG2 | CG | HG3 | 109.5° | 109.4° |
| HB2 | CB | HB3 | 109.4° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | C8 | 106.2° | 104.7° |
| N1 | N2 | C3 | C4 | 109.1° | 104.7° |
| N2 | C3 | C8 | C27 | 4.7° | 113.7° |
| N2 | C3 | C8 | C4 | 146.1° | 151.3° |
| N2 | C3 | C8 | C9 | 177.9° | 66.8° |
| N2 | C3 | C4 | F7 | 19.5° | 96.8° |
| N2 | C3 | C4 | F6 | 96.8° | 143.2° |
| N2 | C3 | C4 | F5 | 141.1° | 23.2° |
| N1 | C3 | C8 | C27 | 54.2° | 56.1° |
| N1 | C3 | C8 | C4 | 155.0° | 151.1° |
| N1 | C3 | C8 | C9 | 123.1° | 124.4° |
| N1 | C3 | C4 | F7 | 80.1° | 154.4° |
| N1 | C3 | C4 | F6 | 36.1° | 85.6° |
| N1 | C3 | C4 | F5 | 158.3° | 34.4° |
| C27 | C26 | C25 | H4 | 180.0° | 179.8° |
| C26 | C27 | C8 | H22 | 180.0° | 179.7° |
| C26 | C27 | C8 | C3 | 179.1° | 180.0° |
| C27 | C26 | C25 | C10 | 0.7° | 0.0° |
| C26 | C27 | C8 | C9 | 1.6° | 0.5° |
| C27 | C26 | C25 | H21 | 179.3° | 180.0° |
| C25 | C26 | C27 | C8 | 0.7° | 0.3° |
| C26 | C25 | C10 | H21 | 180.0° | 180.0° |
| C26 | C25 | C10 | C9 | 1.2° | 0.0° |
| C26 | C25 | C10 | C11 | 178.3° | 179.7° |
| C25 | C26 | C27 | H22 | 179.3° | 180.0° |
| C27 | C8 | C3 | C9 | 177.4° | 179.4° |
| C27 | C8 | C3 | C4 | 150.8° | 95.0° |
| C27 | C8 | C9 | C10 | 1.0° | 0.6° |
| C8 | C27 | C26 | H4 | 179.3° | 180.0° |
| C27 | C8 | C9 | H7 | 179.0° | 179.5° |
| C8 | C3 | C4 | F7 | 125.8° | 54.4° |
| C8 | C3 | C4 | F6 | 117.9° | 65.6° |
| C8 | C3 | C4 | F5 | 4.2° | 174.4° |
| C3 | C8 | C9 | C10 | 178.2° | 180.0° |
| C3 | C8 | C9 | H7 | 1.9° | 0.0° |
| C3 | C8 | C27 | H22 | 0.9° | 0.3° |
| C4 | C3 | C8 | C9 | 31.9° | 84.4° |
| C3 | C4 | F7 | F6 | 116.6° | 120.0° |
| C3 | C4 | F7 | F5 | 125.1° | 120.0° |
| C3 | C4 | F6 | F5 | 126.0° | 120.0° |
| C25 | C10 | C9 | C8 | 0.3° | 0.3° |
| C25 | C10 | C9 | C11 | 176.4° | 179.7° |
| C25 | C10 | C11 | O12 | 163.2° | 89.7° |
| C10 | C25 | C26 | H4 | 179.3° | 179.7° |
| C25 | C10 | C9 | H7 | 179.6° | 179.7° |
| C25 | C10 | C11 | H8 | 42.0° | 30.2° |
| C25 | C10 | C11 | H9 | 75.7° | 150.3° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 176.8° | 180.0° |
| C9 | C8 | C27 | H22 | 178.4° | 179.7° |
| F7 | C4 | F6 | F5 | 118.9° | 120.0° |
| C9 | C10 | C11 | O12 | 20.3° | 90.0° |
| C9 | C10 | C11 | H8 | 141.4° | 150.0° |
| C9 | C10 | C11 | H9 | 100.9° | 30.0° |
| C9 | C10 | C25 | H21 | 178.8° | 180.0° |
| C10 | C11 | O12 | H8 | 121.2° | 120.0° |
| C10 | C11 | O12 | H9 | 121.1° | 120.0° |
| C10 | C11 | O12 | C13 | 78.5° | 180.0° |
| C11 | C10 | C9 | H7 | 3.2° | 0.0° |
| C10 | C11 | H8 | H9 | 116.4° | 120.0° |
| C11 | C10 | C25 | H21 | 1.7° | 0.2° |
| C11 | O12 | C13 | NZ | 103.0° | 180.0° |
| C11 | O12 | C13 | O14 | 74.8° | 0.1° |
| O12 | C11 | H8 | H9 | 116.4° | 120.0° |
| CE | NZ | C13 | HZ | 180.0° | 180.0° |
| NZ | CE | CD | HE2 | 119.5° | 119.9° |
| NZ | CE | CD | HE3 | 119.5° | 120.0° |
| CE | NZ | C13 | O14 | 7.4° | 0.0° |
| CE | NZ | C13 | O12 | 174.9° | 180.0° |
| NZ | CE | CD | CG | 147.6° | 180.0° |
| NZ | CE | CD | HD2 | 91.8° | 59.9° |
| NZ | CE | CD | HD3 | 27.1° | 60.0° |
| NZ | CE | HE2 | HE3 | 121.4° | 120.0° |
| C13 | NZ | CE | CD | 74.5° | 180.0° |
| NZ | C13 | O14 | O12 | 177.9° | 180.0° |
| C13 | NZ | CE | HE2 | 166.0° | 60.0° |
| C13 | NZ | CE | HE3 | 45.0° | 60.0° |
| CE | CD | CG | HD2 | 120.6° | 120.1° |
| CE | CD | CG | HD3 | 120.6° | 119.9° |
| CE | CD | CG | CB | 142.8° | 179.9° |
| CE | CD | HD2 | HD3 | 118.2° | 119.9° |
| CD | CE | NZ | HZ | 105.5° | 0.1° |
| CD | CE | HE2 | HE3 | 121.4° | 120.1° |
| CE | CD | CG | HG2 | 23.0° | 59.9° |
| CE | CD | CG | HG3 | 97.4° | 60.0° |
| O14 | C13 | NZ | HZ | 172.6° | 180.0° |
| C13 | O12 | C11 | H8 | 42.7° | 60.0° |
| C13 | O12 | C11 | H9 | 160.4° | 60.0° |
| O12 | C13 | NZ | HZ | 5.2° | 0.0° |
| CD | CG | CB | HG2 | 119.8° | 120.0° |
| CD | CG | CB | HG3 | 119.8° | 120.0° |
| CD | CG | CB | CA | 80.5° | 180.0° |
| CG | CD | HD2 | HD3 | 118.2° | 120.0° |
| CG | CD | CE | HE2 | 28.1° | 60.1° |
| CG | CD | CE | HE3 | 92.9° | 60.0° |
| CD | CG | HG2 | HG3 | 120.7° | 119.9° |
| CD | CG | CB | HB2 | 159.5° | 60.0° |
| CD | CG | CB | HB3 | 39.4° | 60.0° |
| CG | CB | CA | N | 84.5° | 65.0° |
| CG | CB | CA | HB2 | 119.9° | 120.0° |
| CG | CB | CA | HB3 | 120.0° | 120.0° |
| CG | CB | CA | C | 151.8° | 175.0° |
| CB | CG | CD | HD2 | 96.7° | 60.0° |
| CB | CG | CD | HD3 | 22.2° | 60.0° |
| CG | CB | CA | HA | 32.2° | 55.0° |
| CB | CG | HG2 | HG3 | 120.7° | 120.0° |
| CG | CB | HB2 | HB3 | 120.2° | 120.0° |
| N | CA | CB | C | 123.8° | 120.0° |
| N | CA | CB | HA | 116.7° | 120.1° |
| N | CA | C | HA | 114.9° | 120.0° |
| N | CA | C | O | 118.5° | 20.0° |
| N | CA | C | OXT | 58.8° | 160.0° |
| N | CA | CB | HB2 | 155.6° | 55.0° |
| N | CA | CB | HB3 | 35.5° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| CB | CA | C | HA | 119.6° | 120.0° |
| CB | CA | C | O | 116.0° | 100.0° |
| CB | CA | C | OXT | 66.6° | 80.0° |
| CA | CB | CG | HG2 | 39.2° | 60.0° |
| CA | CB | CG | HG3 | 159.7° | 60.0° |
| CA | CB | HB2 | HB3 | 120.2° | 120.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | C | O | OXT | 177.2° | 180.0° |
| C | CA | CB | HB2 | 31.8° | 65.0° |
| C | CA | CB | HB3 | 88.3° | 55.0° |
| C | CA | N | H | 50.9° | 60.0° |
| C | CA | N | H2 | 69.1° | 176.1° |
| CA | C | OXT | HXT | 177.2° | 180.0° |
| O | C | CA | HA | 3.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 173.8° | 40.0° |
| HD2 | CD | CE | HE2 | 148.7° | 60.0° |
| HD2 | CD | CE | HE3 | 27.7° | 180.0° |
| HD2 | CD | CG | HG2 | 143.6° | 180.0° |
| HD2 | CD | CG | HG3 | 23.1° | 60.0° |
| HD3 | CD | CE | HE2 | 92.5° | 180.0° |
| HD3 | CD | CE | HE3 | 146.6° | 60.0° |
| HD3 | CD | CG | HG2 | 97.6° | 60.0° |
| HD3 | CD | CG | HG3 | 142.0° | 179.9° |
| HA | CA | CB | HB2 | 87.7° | 175.1° |
| HA | CA | CB | HB3 | 152.2° | 65.0° |
| HA | CA | N | H | 63.6° | 180.0° |
| HA | CA | N | H2 | 176.4° | 56.1° |
| H4 | C26 | C25 | H21 | 0.7° | 0.2° |
| H4 | C26 | C27 | H22 | 0.7° | 0.3° |
| HZ | NZ | CE | HE2 | 14.0° | 120.0° |
| HZ | NZ | CE | HE3 | 135.0° | 120.0° |
| HG2 | CG | CB | HB2 | 80.7° | 60.0° |
| HG2 | CG | CB | HB3 | 159.2° | 180.0° |
| HG3 | CG | CB | HB2 | 39.7° | 180.0° |
| HG3 | CG | CB | HB3 | 80.4° | 60.0° |
