9DN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | C1 | sing | 1.76Å | 1.82Å | |
| S1 | N | sing | 1.66Å | 1.64Å | |
| OXT | C | sing | 1.34Å | 1.30Å | |
| N1 | C10 | sing | 1.39Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.49Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.48Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.47Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CG | OD1 | doub | 1.21Å | 1.24Å | |
| CG | ND2 | sing | 1.35Å | 1.34Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| 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 | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| ND2 | HD21 | sing | 0.97Å | 1.00Å | |
| ND2 | HD22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 116.6° | 123.1° |
| O2 | S1 | C1 | 111.5° | 106.4° |
| O2 | S1 | N | 108.0° | 106.4° |
| O3 | S1 | C1 | 107.0° | 106.4° |
| O3 | S1 | N | 105.5° | 106.4° |
| C1 | S1 | N | 107.8° | 107.2° |
| S1 | C1 | C2 | 116.9° | 120.2° |
| S1 | C1 | C6 | 122.3° | 120.2° |
| S1 | N | CA | 122.3° | 120.0° |
| S1 | N | H | 105.4° | 120.1° |
| OXT | C | CA | 118.1° | 120.0° |
| OXT | C | O | 119.8° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C10 | N1 | C11 | 112.7° | 111.0° |
| C10 | N1 | C12 | 113.8° | 111.0° |
| N1 | C10 | C5 | 118.8° | 120.3° |
| N1 | C10 | C9 | 124.6° | 120.3° |
| C11 | N1 | C12 | 106.2° | 111.0° |
| N1 | C11 | H111 | 109.5° | 109.5° |
| N1 | C11 | H112 | 109.5° | 109.5° |
| N1 | C11 | H113 | 109.5° | 109.5° |
| N1 | C12 | H121 | 109.5° | 109.4° |
| N1 | C12 | H122 | 109.5° | 109.5° |
| N1 | C12 | H123 | 109.5° | 109.4° |
| C2 | C1 | C6 | 120.8° | 119.7° |
| C1 | C2 | C3 | 121.7° | 120.9° |
| C1 | C2 | H2 | 119.1° | 119.6° |
| C1 | C6 | C5 | 116.1° | 119.4° |
| C1 | C6 | C7 | 126.1° | 121.2° |
| C2 | C3 | C4 | 120.2° | 121.0° |
| C3 | C2 | H2 | 119.1° | 119.5° |
| C2 | C3 | H3 | 119.9° | 119.5° |
| C3 | C4 | C5 | 122.4° | 119.7° |
| C4 | C3 | H3 | 119.9° | 119.5° |
| C3 | C4 | H4 | 118.8° | 120.2° |
| C4 | C5 | C6 | 118.8° | 119.4° |
| C4 | C5 | C10 | 119.2° | 121.3° |
| C5 | C4 | H4 | 118.8° | 120.1° |
| C6 | C5 | C10 | 122.0° | 119.4° |
| C5 | C6 | C7 | 117.8° | 119.4° |
| C5 | C10 | C9 | 116.6° | 119.4° |
| C6 | C7 | C8 | 121.6° | 120.0° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C7 | C8 | C9 | 121.0° | 121.1° |
| C8 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | H8 | 119.5° | 119.4° |
| C8 | C9 | C10 | 121.0° | 120.8° |
| C9 | C8 | H8 | 119.5° | 119.5° |
| C8 | C9 | H9 | 119.5° | 119.6° |
| C10 | C9 | H9 | 119.5° | 119.6° |
| N | CA | C | 117.4° | 109.5° |
| N | CA | CB | 107.2° | 109.5° |
| CA | N | H | 105.4° | 120.0° |
| N | CA | HA | 105.9° | 109.4° |
| C | CA | CB | 110.5° | 109.5° |
| CA | C | O | 122.1° | 120.0° |
| C | CA | HA | 102.3° | 109.5° |
| CA | CB | CG | 112.8° | 109.5° |
| CB | CA | HA | 113.5° | 109.5° |
| CA | CB | HB1C | 108.4° | 109.5° |
| CA | CB | HB2C | 107.6° | 109.5° |
| CB | CG | OD1 | 119.5° | 120.0° |
| CB | CG | ND2 | 118.2° | 120.0° |
| CG | CB | HB1C | 108.4° | 109.4° |
| CG | CB | HB2C | 107.6° | 109.4° |
| OD1 | CG | ND2 | 122.4° | 120.0° |
| CG | ND2 | HD21 | 109.3° | 120.0° |
| CG | ND2 | HD22 | 125.3° | 120.0° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| HB1C | CB | HB2C | 112.1° | 109.4° |
| HD21 | ND2 | HD22 | 125.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | C1 | 125.6° | 123.0° |
| O2 | S1 | O3 | N | 119.8° | 122.9° |
| O2 | S1 | C1 | N | 118.4° | 113.5° |
| O2 | S1 | C1 | C2 | 9.3° | 1.1° |
| O2 | S1 | C1 | C6 | 170.7° | 178.6° |
| O2 | S1 | N | CA | 22.4° | 47.3° |
| O2 | S1 | N | H | 142.4° | 132.7° |
| O3 | S1 | C1 | N | 113.1° | 113.5° |
| O3 | S1 | C1 | C2 | 119.3° | 131.8° |
| O3 | S1 | C1 | C6 | 60.7° | 48.4° |
| O3 | S1 | N | CA | 147.7° | 179.8° |
| O3 | S1 | N | H | 92.3° | 0.2° |
| S1 | C1 | C2 | C6 | 180.0° | 179.7° |
| S1 | C1 | C2 | C3 | 179.7° | 180.0° |
| S1 | C1 | C6 | C5 | 179.7° | 179.7° |
| S1 | C1 | C6 | C7 | 0.2° | 0.0° |
| C1 | S1 | N | CA | 98.2° | 66.2° |
| C1 | S1 | N | H | 21.7° | 113.7° |
| S1 | C1 | C2 | H2 | 0.3° | 0.0° |
| N | S1 | C1 | C2 | 127.7° | 114.6° |
| N | S1 | C1 | C6 | 52.3° | 65.1° |
| S1 | N | CA | H | 120.0° | 180.0° |
| S1 | N | CA | C | 76.2° | 97.3° |
| S1 | N | CA | CB | 158.8° | 142.7° |
| S1 | N | CA | HA | 37.3° | 22.7° |
| OXT | C | CA | N | 147.1° | 180.0° |
| OXT | C | CA | O | 179.6° | 180.0° |
| OXT | C | CA | CB | 89.6° | 60.0° |
| OXT | C | CA | HA | 31.6° | 60.0° |
| C10 | N1 | C11 | C12 | 125.2° | 124.0° |
| N1 | C10 | C5 | C4 | 0.3° | 0.1° |
| N1 | C10 | C5 | C6 | 179.8° | 179.8° |
| N1 | C10 | C5 | C9 | 179.7° | 179.2° |
| N1 | C10 | C9 | C8 | 179.9° | 179.9° |
| C10 | N1 | C11 | H111 | 74.0° | 60.0° |
| C10 | N1 | C11 | H112 | 166.0° | 180.0° |
| C10 | N1 | C11 | H113 | 46.0° | 60.0° |
| C10 | N1 | C12 | H121 | 165.5° | 60.0° |
| C10 | N1 | C12 | H122 | 74.5° | 180.0° |
| C10 | N1 | C12 | H123 | 45.5° | 60.0° |
| N1 | C10 | C9 | H9 | 0.1° | 0.6° |
| C11 | N1 | C10 | C5 | 137.2° | 120.0° |
| C11 | N1 | C10 | C9 | 42.5° | 59.1° |
| N1 | C11 | H111 | H112 | 120.0° | 120.0° |
| N1 | C11 | H111 | H113 | 120.0° | 120.0° |
| N1 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | N1 | C12 | H121 | 70.0° | 176.1° |
| C11 | N1 | C12 | H122 | 50.0° | 56.0° |
| C11 | N1 | C12 | H123 | 170.0° | 64.0° |
| C12 | N1 | C10 | C5 | 101.9° | 116.0° |
| C12 | N1 | C10 | C9 | 78.4° | 64.8° |
| C12 | N1 | C11 | H111 | 51.2° | 64.0° |
| C12 | N1 | C11 | H112 | 68.8° | 56.0° |
| C12 | N1 | C11 | H113 | 171.1° | 176.1° |
| N1 | C12 | H121 | H122 | 120.0° | 120.1° |
| N1 | C12 | H121 | H123 | 120.0° | 119.9° |
| N1 | C12 | H122 | H123 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.6° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C1 | C6 | C5 | C7 | 179.5° | 179.7° |
| C1 | C6 | C5 | C10 | 179.9° | 179.7° |
| C1 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C7 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C5 | C6 | C10 | 179.6° | 179.6° |
| C4 | C5 | C6 | C7 | 179.8° | 179.7° |
| C4 | C5 | C10 | C9 | 180.0° | 179.1° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.3° |
| C6 | C5 | C10 | C9 | 0.5° | 0.6° |
| C6 | C5 | C4 | H4 | 179.6° | 179.8° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| C10 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.9° |
| C10 | C5 | C4 | H4 | 0.0° | 0.1° |
| C5 | C10 | C9 | H9 | 179.8° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.4° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 179.4° |
| N | CA | C | CB | 123.3° | 120.0° |
| N | CA | C | HA | 115.5° | 120.0° |
| N | CA | CB | HA | 116.6° | 120.0° |
| N | CA | C | O | 33.3° | 0.0° |
| N | CA | CB | CG | 131.4° | 65.0° |
| N | CA | CB | HB1C | 11.4° | 55.0° |
| N | CA | CB | HB2C | 110.1° | 175.0° |
| C | CA | CB | HA | 114.3° | 120.0° |
| C | CA | CB | CG | 99.6° | 175.0° |
| C | CA | N | H | 163.8° | 82.7° |
| CA | C | OXT | HXT | 179.6° | 180.0° |
| C | CA | CB | HB1C | 140.4° | 65.0° |
| C | CA | CB | HB2C | 19.0° | 55.0° |
| CB | CA | C | O | 90.0° | 120.0° |
| CA | CB | CG | HB1C | 120.0° | 120.1° |
| CA | CB | CG | HB2C | 118.6° | 120.0° |
| CA | CB | CG | OD1 | 155.1° | 0.0° |
| CA | CB | CG | ND2 | 25.3° | 180.0° |
| CB | CA | N | H | 38.8° | 37.3° |
| CA | CB | HB1C | HB2C | 118.6° | 120.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O | C | CA | HA | 148.8° | 120.0° |
| CB | CG | OD1 | ND2 | 179.6° | 179.9° |
| CG | CB | CA | HA | 14.7° | 55.0° |
| CG | CB | HB1C | HB2C | 118.6° | 119.9° |
| CB | CG | ND2 | HD21 | 0.2° | 0.1° |
| CB | CG | ND2 | HD22 | 179.8° | 180.0° |
| OD1 | CG | CB | HB1C | 84.9° | 120.0° |
| OD1 | CG | CB | HB2C | 36.5° | 120.1° |
| OD1 | CG | ND2 | HD21 | 179.8° | 180.0° |
| OD1 | CG | ND2 | HD22 | 0.2° | 0.1° |
| ND2 | CG | CB | HB1C | 94.7° | 59.9° |
| ND2 | CG | CB | HB2C | 143.9° | 60.0° |
| CG | ND2 | HD21 | HD22 | 180.0° | 179.9° |
| H | N | CA | HA | 82.7° | 157.3° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| HA | CA | CB | HB1C | 105.3° | 175.0° |
| HA | CA | CB | HB2C | 133.3° | 65.0° |
