9NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.46Å | 1.49Å | |
| N | S1 | sing | 1.66Å | 1.66Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| OXT | C | sing | 1.34Å | 20.76Å | |
| O | C | doub | 1.21Å | 20.76Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CB | CG | sing | 1.51Å | 1.53Å | |
| CG | CD1 | sing | 1.38Å | 1.43Å | Aromatic |
| CG | CD2 | doub | 1.38Å | 1.45Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.41Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.43Å | Aromatic |
| CE1 | CZ | sing | 1.38Å | 1.42Å | Aromatic |
| CE2 | CZ | doub | 1.38Å | 1.42Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | doub | 1.42Å | 1.46Å | |
| S1 | C1 | sing | 1.76Å | 1.80Å | |
| N1 | C10 | sing | 1.39Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.50Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.50Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.50Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.47Å | Aromatic |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | S1 | 126.0° | 120.0° |
| N | CA | C | 113.3° | 109.5° |
| N | CA | CB | 106.6° | 109.5° |
| CA | N | H | 104.3° | 120.0° |
| N | CA | HA | 109.7° | 109.5° |
| N | S1 | O2 | 108.2° | 106.4° |
| N | S1 | O3 | 106.3° | 106.4° |
| N | S1 | C1 | 104.9° | 107.2° |
| S1 | N | H | 104.3° | 120.0° |
| CA | C | OXT | 48.5° | 120.0° |
| CA | C | O | 48.5° | 120.0° |
| C | CA | CB | 111.7° | 109.5° |
| C | CA | HA | 104.3° | 109.5° |
| OXT | C | O | 0.0° | 119.9° |
| C | OXT | HXT | 90.0° | 117.0° |
| CA | CB | CG | 120.2° | 109.5° |
| CB | CA | HA | 111.3° | 109.5° |
| CA | CB | HB1C | 106.1° | 109.4° |
| CA | CB | HB2C | 103.5° | 109.5° |
| CB | CG | CD1 | 119.8° | 120.0° |
| CB | CG | CD2 | 122.1° | 120.0° |
| CG | CB | HB1C | 106.0° | 109.4° |
| CG | CB | HB2C | 103.6° | 109.5° |
| CD1 | CG | CD2 | 118.1° | 120.0° |
| CG | CD1 | CE1 | 121.3° | 120.0° |
| CG | CD1 | HD1 | 119.3° | 120.0° |
| CG | CD2 | CE2 | 120.1° | 120.0° |
| CG | CD2 | HD2 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 120.2° | 120.0° |
| CE1 | CD1 | HD1 | 119.4° | 120.0° |
| CD1 | CE1 | HE1 | 119.9° | 120.0° |
| CD2 | CE2 | CZ | 120.2° | 120.0° |
| CE2 | CD2 | HD2 | 120.0° | 120.0° |
| CD2 | CE2 | HE2 | 119.9° | 120.0° |
| CE1 | CZ | CE2 | 120.2° | 120.0° |
| CZ | CE1 | HE1 | 119.9° | 120.0° |
| CE1 | CZ | HZ | 119.9° | 120.0° |
| CZ | CE2 | HE2 | 119.9° | 120.0° |
| CE2 | CZ | HZ | 119.9° | 120.0° |
| O2 | S1 | O3 | 117.3° | 123.1° |
| O2 | S1 | C1 | 112.5° | 106.4° |
| O3 | S1 | C1 | 106.8° | 106.4° |
| S1 | C1 | C2 | 118.2° | 120.2° |
| S1 | C1 | C6 | 119.4° | 120.1° |
| C10 | N1 | C11 | 111.7° | 111.0° |
| C10 | N1 | C12 | 114.6° | 111.0° |
| N1 | C10 | C5 | 117.4° | 120.3° |
| N1 | C10 | C9 | 124.6° | 120.3° |
| C11 | N1 | C12 | 104.9° | 111.0° |
| N1 | C11 | H111 | 109.5° | 109.5° |
| N1 | C11 | H112 | 109.5° | 109.5° |
| N1 | C11 | H113 | 109.4° | 109.4° |
| N1 | C12 | H121 | 109.5° | 109.4° |
| N1 | C12 | H122 | 109.4° | 109.4° |
| N1 | C12 | H123 | 109.5° | 109.5° |
| C2 | C1 | C6 | 122.4° | 119.7° |
| C1 | C2 | C3 | 120.3° | 121.0° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C1 | C6 | C5 | 116.4° | 119.3° |
| C1 | C6 | C7 | 126.0° | 121.3° |
| C2 | C3 | C4 | 121.2° | 121.0° |
| C3 | C2 | H2 | 119.8° | 119.5° |
| C2 | C3 | H3 | 119.4° | 119.5° |
| C3 | C4 | C5 | 121.6° | 119.7° |
| C4 | C3 | H3 | 119.4° | 119.5° |
| C3 | C4 | H4 | 119.2° | 120.2° |
| C4 | C5 | C6 | 118.0° | 119.4° |
| C4 | C5 | C10 | 121.0° | 121.3° |
| C5 | C4 | H4 | 119.2° | 120.1° |
| C6 | C5 | C10 | 121.0° | 119.3° |
| C5 | C6 | C7 | 117.7° | 119.5° |
| C5 | C10 | C9 | 118.0° | 119.4° |
| C6 | C7 | C8 | 121.9° | 120.0° |
| C6 | C7 | H7 | 119.0° | 120.0° |
| C7 | C8 | C9 | 119.9° | 121.1° |
| C8 | C7 | H7 | 119.0° | 120.0° |
| C7 | C8 | H8 | 120.0° | 119.4° |
| C8 | C9 | C10 | 121.5° | 120.8° |
| C9 | C8 | H8 | 120.0° | 119.4° |
| C8 | C9 | H9 | 119.2° | 119.6° |
| C10 | C9 | H9 | 119.3° | 119.6° |
| HB1C | CB | HB2C | 118.3° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | S1 | H | 120.0° | 179.8° |
| N | CA | C | CB | 120.5° | 120.1° |
| N | CA | C | HA | 119.2° | 120.0° |
| N | CA | C | OXT | 61.1° | 180.0° |
| N | CA | C | O | 61.1° | 0.1° |
| N | CA | CB | HA | 119.6° | 120.0° |
| N | CA | CB | CG | 177.8° | 65.0° |
| CA | N | S1 | O2 | 44.3° | 178.8° |
| CA | N | S1 | O3 | 171.1° | 45.8° |
| CA | N | S1 | C1 | 76.0° | 67.6° |
| N | CA | CB | HB1C | 62.2° | 55.0° |
| N | CA | CB | HB2C | 63.0° | 175.0° |
| S1 | N | CA | C | 121.4° | 113.5° |
| S1 | N | CA | CB | 115.3° | 126.4° |
| N | S1 | O2 | O3 | 120.1° | 122.9° |
| N | S1 | O2 | C1 | 115.4° | 114.1° |
| N | S1 | O3 | C1 | 111.6° | 114.0° |
| N | S1 | C1 | C2 | 109.0° | 116.9° |
| N | S1 | C1 | C6 | 70.7° | 62.9° |
| S1 | N | CA | HA | 5.3° | 6.4° |
| CA | C | OXT | O | 90.0° | 179.9° |
| C | CA | CB | HA | 116.2° | 120.0° |
| C | CA | CB | CG | 53.5° | 175.0° |
| C | CA | N | H | 1.3° | 66.3° |
| C | CA | CB | HB1C | 173.5° | 65.1° |
| C | CA | CB | HB2C | 61.2° | 55.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| OXT | C | CA | CB | 178.4° | 59.9° |
| OXT | C | CA | HA | 58.1° | 60.0° |
| O | C | CA | CB | 178.4° | 120.0° |
| O | C | CA | HA | 58.1° | 120.1° |
| O | C | OXT | HXT | 90.0° | 0.1° |
| CA | CB | CG | HB1C | 120.0° | 119.9° |
| CA | CB | CG | HB2C | 114.7° | 120.0° |
| CA | CB | CG | CD1 | 73.0° | 90.0° |
| CA | CB | CG | CD2 | 107.3° | 90.3° |
| CB | CA | N | H | 124.7° | 53.8° |
| CA | CB | HB1C | HB2C | 115.5° | 120.1° |
| CB | CG | CD1 | CD2 | 179.7° | 179.8° |
| CB | CG | CD1 | CE1 | 179.9° | 180.0° |
| CB | CG | CD2 | CE2 | 180.0° | 180.0° |
| CG | CB | CA | HA | 62.6° | 55.0° |
| CG | CB | HB1C | HB2C | 115.6° | 120.0° |
| CB | CG | CD1 | HD1 | 0.1° | 0.0° |
| CB | CG | CD2 | HD2 | 0.0° | 0.1° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.3° | 0.2° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.0° |
| CD1 | CG | CB | HB1C | 167.0° | 30.0° |
| CD1 | CG | CB | HB2C | 41.7° | 150.0° |
| CD1 | CG | CD2 | HD2 | 179.7° | 179.7° |
| CG | CD1 | CE1 | HE1 | 179.8° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.2° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | CZ | 0.0° | 0.0° |
| CD2 | CG | CB | HB1C | 12.7° | 149.8° |
| CD2 | CG | CB | HB2C | 137.9° | 29.8° |
| CD2 | CG | CD1 | HD1 | 179.6° | 179.8° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.2° |
| CD1 | CE1 | CZ | HZ | 179.9° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.2° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 179.8° | 180.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.8° |
| CZ | CE1 | CD1 | HD1 | 179.8° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.8° | 179.7° |
| CZ | CE2 | CD2 | HD2 | 180.0° | 179.9° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 179.8° |
| O2 | S1 | O3 | C1 | 127.3° | 123.0° |
| O2 | S1 | C1 | C2 | 8.4° | 129.6° |
| O2 | S1 | C1 | C6 | 171.9° | 50.7° |
| O2 | S1 | N | H | 75.7° | 1.4° |
| O3 | S1 | C1 | C2 | 138.4° | 3.4° |
| O3 | S1 | C1 | C6 | 41.8° | 176.4° |
| O3 | S1 | N | H | 51.1° | 134.3° |
| S1 | C1 | C2 | C6 | 179.8° | 179.8° |
| S1 | C1 | C2 | C3 | 179.4° | 180.0° |
| S1 | C1 | C6 | C5 | 179.0° | 179.7° |
| S1 | C1 | C6 | C7 | 0.2° | 0.0° |
| C1 | S1 | N | H | 164.0° | 112.2° |
| S1 | C1 | C2 | H2 | 0.6° | 0.1° |
| C10 | N1 | C11 | C12 | 124.8° | 123.9° |
| N1 | C10 | C5 | C4 | 0.1° | 0.0° |
| N1 | C10 | C5 | C6 | 179.5° | 179.7° |
| N1 | C10 | C5 | C9 | 179.9° | 179.1° |
| N1 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | N1 | C11 | H111 | 39.1° | 60.0° |
| C10 | N1 | C11 | H112 | 159.2° | 180.0° |
| C10 | N1 | C11 | H113 | 80.8° | 60.1° |
| C10 | N1 | C12 | H121 | 20.6° | 60.0° |
| C10 | N1 | C12 | H122 | 140.6° | 180.0° |
| C10 | N1 | C12 | H123 | 99.4° | 60.0° |
| N1 | C10 | C9 | H9 | 0.5° | 0.6° |
| C11 | N1 | C10 | C5 | 118.0° | 120.0° |
| C11 | N1 | C10 | C9 | 62.0° | 59.1° |
| N1 | C11 | H111 | H112 | 120.0° | 120.0° |
| N1 | C11 | H111 | H113 | 120.0° | 120.0° |
| N1 | C11 | H112 | H113 | 120.0° | 119.9° |
| C11 | N1 | C12 | H121 | 143.5° | 176.1° |
| C11 | N1 | C12 | H122 | 96.5° | 56.0° |
| C11 | N1 | C12 | H123 | 23.5° | 63.9° |
| C12 | N1 | C10 | C5 | 122.9° | 116.1° |
| C12 | N1 | C10 | C9 | 57.2° | 64.8° |
| C12 | N1 | C11 | H111 | 85.6° | 63.9° |
| C12 | N1 | C11 | H112 | 34.4° | 56.1° |
| C12 | N1 | C11 | H113 | 154.4° | 176.0° |
| N1 | C12 | H121 | H122 | 120.0° | 120.0° |
| N1 | C12 | H121 | H123 | 120.0° | 120.0° |
| N1 | C12 | H122 | H123 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | C6 | C5 | C4 | 0.8° | 0.6° |
| C1 | C6 | C5 | C7 | 179.3° | 179.7° |
| C1 | C6 | C5 | C10 | 179.6° | 179.7° |
| C1 | C6 | C7 | C8 | 179.5° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C6 | C7 | H7 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C10 | 179.6° | 179.7° |
| C4 | C5 | C6 | C7 | 180.0° | 179.7° |
| C4 | C5 | C10 | C9 | 180.0° | 179.1° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C10 | C9 | 0.5° | 0.6° |
| C6 | C5 | C4 | H4 | 179.5° | 179.8° |
| C5 | C6 | C7 | H7 | 179.7° | 179.7° |
| C10 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.9° |
| C10 | C5 | C4 | H4 | 0.1° | 0.1° |
| C5 | C10 | C9 | H9 | 179.6° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.6° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.4° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C10 | C9 | C8 | H8 | 179.7° | 179.5° |
| H | N | CA | HA | 114.7° | 173.8° |
| HA | CA | CB | HB1C | 57.3° | 175.0° |
| HA | CA | CB | HB2C | 177.4° | 65.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.0° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.0° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.2° | 0.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
