S11
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.43Å | Aromatic |
| N1 | C5 | doub | 1.30Å | 1.26Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | sing | 1.37Å | 1.32Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.79Å | |
| N4 | C5 | sing | 1.36Å | 1.31Å | Aromatic |
| N4 | C15 | sing | 1.46Å | 1.47Å | |
| C5 | CA | sing | 1.51Å | 1.51Å | |
| C6 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | CL1 | sing | 1.74Å | 1.75Å | |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | CL2 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | N19 | doub | 1.32Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| N19 | C18 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| CA | O22 | sing | 1.45Å | 1.44Å | |
| CA | HA1 | sing | 1.09Å | 1.12Å | |
| CA | HA2 | sing | 1.09Å | 1.12Å | |
| O22 | C23 | sing | 1.35Å | 1.36Å | |
| C23 | N24 | sing | 1.35Å | 1.35Å | |
| C23 | O25 | doub | 1.21Å | 1.22Å | |
| N24 | H241 | sing | 0.97Å | 1.02Å | |
| N24 | H242 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 109.8° | 109.4° |
| N1 | C2 | C3 | 101.7° | 108.1° |
| N1 | C2 | C12 | 126.0° | 125.9° |
| N1 | C5 | N4 | 110.0° | 108.7° |
| N1 | C5 | CA | 122.3° | 125.6° |
| C3 | C2 | C12 | 132.2° | 126.0° |
| C2 | C3 | N4 | 110.1° | 106.7° |
| C2 | C3 | S1 | 125.5° | 126.7° |
| C2 | C12 | C13 | 109.7° | 109.5° |
| C2 | C12 | C14 | 109.1° | 109.5° |
| C2 | C12 | H12 | 110.1° | 109.4° |
| N4 | C3 | S1 | 124.4° | 126.6° |
| C3 | N4 | C5 | 108.4° | 107.1° |
| C3 | N4 | C15 | 124.9° | 126.4° |
| C3 | S1 | C6 | 106.0° | 100.0° |
| C5 | N4 | C15 | 126.6° | 126.5° |
| N4 | C5 | CA | 127.7° | 125.7° |
| N4 | C15 | C16 | 113.0° | 109.5° |
| N4 | C15 | H151 | 110.9° | 109.5° |
| N4 | C15 | H152 | 110.9° | 109.5° |
| C5 | CA | O22 | 108.6° | 109.5° |
| C5 | CA | HA1 | 112.6° | 109.5° |
| C5 | CA | HA2 | 112.6° | 109.4° |
| S1 | C6 | C7 | 117.3° | 120.1° |
| S1 | C6 | C11 | 123.2° | 120.0° |
| C7 | C6 | C11 | 119.5° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C6 | C11 | C10 | 119.8° | 119.9° |
| C6 | C11 | H11 | 120.0° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | CL1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| CL1 | C8 | C9 | 120.2° | 119.9° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | CL2 | 119.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.1° |
| CL2 | C10 | C11 | 121.1° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C13 | C12 | C14 | 111.2° | 109.5° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C12 | C13 | H131 | 109.7° | 109.5° |
| C12 | C13 | H132 | 112.1° | 109.4° |
| C12 | C13 | H133 | 112.1° | 109.4° |
| C14 | C12 | H12 | 108.7° | 109.4° |
| C12 | C14 | H141 | 109.1° | 109.5° |
| C12 | C14 | H142 | 112.3° | 109.5° |
| C12 | C14 | H143 | 112.3° | 109.5° |
| H131 | C13 | H132 | 112.2° | 109.4° |
| H131 | C13 | H133 | 112.2° | 109.5° |
| H132 | C13 | H133 | 98.3° | 109.5° |
| H141 | C14 | H142 | 112.4° | 109.4° |
| H141 | C14 | H143 | 112.4° | 109.4° |
| H142 | C14 | H143 | 98.0° | 109.5° |
| C16 | C15 | H151 | 110.9° | 109.4° |
| C16 | C15 | H152 | 110.9° | 109.4° |
| C15 | C16 | C21 | 119.6° | 120.7° |
| C15 | C16 | C17 | 122.1° | 120.8° |
| H151 | C15 | H152 | 99.4° | 109.5° |
| C21 | C16 | C17 | 118.3° | 118.4° |
| C16 | C21 | C20 | 119.9° | 119.1° |
| C16 | C21 | H21 | 120.2° | 120.4° |
| C16 | C17 | C18 | 119.7° | 119.1° |
| C16 | C17 | H17 | 120.4° | 120.4° |
| C20 | C21 | H21 | 119.9° | 120.4° |
| C21 | C20 | N19 | 120.2° | 120.8° |
| C21 | C20 | H20 | 121.7° | 119.6° |
| N19 | C20 | H20 | 118.1° | 119.7° |
| C20 | N19 | C18 | 121.8° | 121.8° |
| N19 | C18 | C17 | 120.2° | 120.8° |
| N19 | C18 | H18 | 118.3° | 119.6° |
| C17 | C18 | H18 | 121.5° | 119.6° |
| C18 | C17 | H17 | 119.9° | 120.4° |
| O22 | CA | HA1 | 112.5° | 109.5° |
| O22 | CA | HA2 | 112.5° | 109.5° |
| CA | O22 | C23 | 116.8° | 120.0° |
| HA1 | CA | HA2 | 97.9° | 109.5° |
| O22 | C23 | N24 | 112.7° | 120.0° |
| O22 | C23 | O25 | 124.2° | 120.0° |
| N24 | C23 | O25 | 123.1° | 120.0° |
| C23 | N24 | H241 | 123.1° | 120.0° |
| C23 | N24 | H242 | 112.7° | 120.0° |
| H241 | N24 | H242 | 124.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C12 | 179.3° | 179.7° |
| N1 | C2 | C3 | N4 | 0.3° | 0.4° |
| N1 | C2 | C3 | S1 | 179.4° | 180.0° |
| C2 | N1 | C5 | N4 | 0.1° | 0.0° |
| C2 | N1 | C5 | CA | 179.6° | 179.9° |
| N1 | C2 | C12 | C13 | 69.3° | 60.0° |
| N1 | C2 | C12 | C14 | 52.7° | 60.0° |
| N1 | C2 | C12 | H12 | 171.9° | 180.0° |
| C5 | N1 | C2 | C3 | 0.3° | 0.3° |
| C5 | N1 | C2 | C12 | 179.1° | 180.0° |
| N1 | C5 | N4 | C3 | 0.1° | 0.3° |
| N1 | C5 | N4 | CA | 179.7° | 179.9° |
| N1 | C5 | N4 | C15 | 176.5° | 180.0° |
| N1 | C5 | CA | O22 | 131.1° | 89.9° |
| N1 | C5 | CA | HA1 | 103.7° | 150.1° |
| N1 | C5 | CA | HA2 | 5.9° | 30.1° |
| C2 | C3 | N4 | S1 | 179.1° | 179.5° |
| C2 | C3 | N4 | C5 | 0.3° | 0.4° |
| C2 | C3 | N4 | C15 | 176.8° | 179.8° |
| C2 | C3 | S1 | C6 | 89.7° | 60.5° |
| C3 | C2 | C12 | C13 | 109.8° | 119.7° |
| C3 | C2 | C12 | C14 | 128.2° | 120.3° |
| C3 | C2 | C12 | H12 | 9.0° | 0.3° |
| C12 | C2 | C3 | N4 | 178.9° | 179.8° |
| C12 | C2 | C3 | S1 | 0.2° | 0.3° |
| C2 | C12 | C13 | C14 | 120.8° | 120.1° |
| C2 | C12 | C13 | H12 | 120.1° | 120.0° |
| C2 | C12 | C14 | H12 | 120.1° | 120.0° |
| C2 | C12 | C13 | H131 | 180.0° | 179.9° |
| C2 | C12 | C13 | H132 | 54.7° | 60.0° |
| C2 | C12 | C13 | H133 | 54.7° | 60.0° |
| C2 | C12 | C14 | H141 | 180.0° | 60.0° |
| C2 | C12 | C14 | H142 | 54.7° | 60.0° |
| C2 | C12 | C14 | H143 | 54.7° | 180.0° |
| C3 | N4 | C5 | C15 | 176.4° | 179.7° |
| C3 | N4 | C5 | CA | 179.8° | 179.7° |
| N4 | C3 | S1 | C6 | 91.3° | 120.1° |
| C3 | N4 | C15 | C16 | 78.8° | 89.7° |
| C3 | N4 | C15 | H151 | 46.5° | 30.3° |
| C3 | N4 | C15 | H152 | 155.9° | 150.4° |
| S1 | C3 | N4 | C5 | 179.4° | 180.0° |
| S1 | C3 | N4 | C15 | 4.1° | 0.3° |
| C3 | S1 | C6 | C7 | 170.7° | 180.0° |
| C3 | S1 | C6 | C11 | 11.0° | 0.3° |
| C5 | N4 | C15 | C16 | 105.3° | 90.0° |
| C5 | N4 | C15 | H151 | 129.4° | 150.0° |
| C5 | N4 | C15 | H152 | 20.0° | 29.9° |
| N4 | C5 | CA | O22 | 48.6° | 90.0° |
| N4 | C5 | CA | HA1 | 76.6° | 30.0° |
| N4 | C5 | CA | HA2 | 173.8° | 150.0° |
| C15 | N4 | C5 | CA | 3.7° | 0.1° |
| N4 | C15 | C16 | H151 | 125.3° | 120.0° |
| N4 | C15 | C16 | H152 | 125.3° | 119.9° |
| N4 | C15 | H151 | H152 | 116.8° | 120.1° |
| N4 | C15 | C16 | C21 | 149.8° | 90.0° |
| N4 | C15 | C16 | C17 | 31.9° | 90.3° |
| C5 | CA | O22 | HA1 | 125.3° | 120.0° |
| C5 | CA | O22 | HA2 | 125.3° | 120.0° |
| C5 | CA | HA1 | HA2 | 118.5° | 120.0° |
| C5 | CA | O22 | C23 | 98.1° | 180.0° |
| S1 | C6 | C7 | C11 | 178.4° | 179.7° |
| S1 | C6 | C7 | C8 | 176.1° | 180.0° |
| S1 | C6 | C7 | H7 | 3.9° | 0.1° |
| S1 | C6 | C11 | C10 | 176.0° | 179.8° |
| S1 | C6 | C11 | H11 | 4.1° | 0.4° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL1 | 177.8° | 179.9° |
| C6 | C7 | C8 | C9 | 2.2° | 0.0° |
| C7 | C6 | C11 | C10 | 2.3° | 0.6° |
| C7 | C6 | C11 | H11 | 177.6° | 180.0° |
| C11 | C6 | C7 | C8 | 2.3° | 0.3° |
| C11 | C6 | C7 | H7 | 177.7° | 179.7° |
| C6 | C11 | C10 | C9 | 2.2° | 0.5° |
| C6 | C11 | C10 | CL2 | 177.5° | 179.7° |
| C6 | C11 | C10 | H11 | 179.9° | 179.4° |
| C7 | C8 | CL1 | C9 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 2.2° | 0.0° |
| C7 | C8 | C9 | H9 | 177.8° | 180.0° |
| H7 | C7 | C8 | CL1 | 2.2° | 0.1° |
| H7 | C7 | C8 | C9 | 177.7° | 180.0° |
| CL1 | C8 | C9 | C10 | 177.9° | 179.9° |
| CL1 | C8 | C9 | H9 | 2.2° | 0.1° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | CL2 | 177.6° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.2° |
| C9 | C10 | CL2 | C11 | 179.8° | 179.8° |
| C9 | C10 | C11 | H11 | 177.7° | 179.9° |
| H9 | C9 | C10 | CL2 | 2.5° | 0.1° |
| H9 | C9 | C10 | C11 | 177.8° | 179.8° |
| CL2 | C10 | C11 | H11 | 2.5° | 0.3° |
| C13 | C12 | C14 | H12 | 118.8° | 120.0° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.3° | 120.0° |
| C12 | C13 | H132 | H133 | 118.0° | 120.0° |
| C13 | C12 | C14 | H141 | 58.9° | 60.0° |
| C13 | C12 | C14 | H142 | 66.4° | 180.0° |
| C13 | C12 | C14 | H143 | 175.8° | 59.9° |
| C14 | C12 | C13 | H131 | 59.2° | 60.0° |
| C14 | C12 | C13 | H132 | 175.5° | 179.9° |
| C14 | C12 | C13 | H133 | 66.1° | 60.0° |
| C12 | C14 | H141 | H142 | 125.3° | 120.0° |
| C12 | C14 | H141 | H143 | 125.3° | 120.0° |
| C12 | C14 | H142 | H143 | 118.2° | 120.1° |
| H12 | C12 | C13 | H131 | 60.0° | 59.9° |
| H12 | C12 | C13 | H132 | 65.4° | 60.0° |
| H12 | C12 | C13 | H133 | 174.7° | 180.0° |
| H12 | C12 | C14 | H141 | 59.9° | 180.0° |
| H12 | C12 | C14 | H142 | 174.8° | 60.0° |
| H12 | C12 | C14 | H143 | 65.4° | 60.0° |
| H131 | C13 | H132 | H133 | 118.1° | 120.1° |
| H141 | C14 | H142 | H143 | 118.3° | 119.9° |
| C16 | C15 | H151 | H152 | 116.8° | 119.9° |
| C15 | C16 | C21 | C17 | 178.4° | 179.8° |
| C15 | C16 | C21 | C20 | 178.4° | 180.0° |
| C15 | C16 | C21 | H21 | 1.6° | 0.1° |
| C15 | C16 | C17 | C18 | 178.3° | 179.7° |
| C15 | C16 | C17 | H17 | 1.7° | 0.3° |
| H151 | C15 | C16 | C21 | 24.5° | 30.1° |
| H151 | C15 | C16 | C17 | 157.2° | 149.7° |
| H152 | C15 | C16 | C21 | 84.9° | 150.1° |
| H152 | C15 | C16 | C17 | 93.4° | 29.7° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | N19 | 0.2° | 0.0° |
| C16 | C21 | C20 | H20 | 179.8° | 179.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.5° |
| C21 | C16 | C17 | H17 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.2° |
| C17 | C16 | C21 | H21 | 180.0° | 179.7° |
| C16 | C17 | C18 | N19 | 0.0° | 0.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.4° |
| C16 | C17 | C18 | H18 | 180.0° | 179.7° |
| C21 | C20 | N19 | H20 | 180.0° | 179.9° |
| C21 | C20 | N19 | C18 | 0.2° | 0.0° |
| H21 | C21 | C20 | N19 | 179.8° | 179.9° |
| H21 | C21 | C20 | H20 | 0.2° | 0.0° |
| C20 | N19 | C18 | C17 | 0.2° | 0.3° |
| C20 | N19 | C18 | H18 | 179.9° | 179.9° |
| H20 | C20 | N19 | C18 | 179.8° | 180.0° |
| N19 | C18 | C17 | H18 | 179.9° | 179.7° |
| N19 | C18 | C17 | H17 | 179.9° | 180.0° |
| H18 | C18 | C17 | H17 | 0.0° | 0.2° |
| O22 | CA | HA1 | HA2 | 118.4° | 120.0° |
| CA | O22 | C23 | N24 | 151.3° | 180.0° |
| CA | O22 | C23 | O25 | 30.6° | 0.0° |
| HA1 | CA | O22 | C23 | 136.6° | 60.0° |
| HA2 | CA | O22 | C23 | 27.1° | 60.0° |
| O22 | C23 | N24 | O25 | 178.2° | 180.0° |
| O22 | C23 | N24 | H241 | 1.9° | 180.0° |
| O22 | C23 | N24 | H242 | 180.0° | 0.1° |
| C23 | N24 | H241 | H242 | 177.9° | 180.0° |
| O25 | C23 | N24 | H241 | 180.0° | 0.0° |
| O25 | C23 | N24 | H242 | 1.9° | 179.9° |
