E41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.42Å | 1.40Å | |
| N1 | C | sing | 1.35Å | 1.31Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | S1 | sing | 1.66Å | 1.68Å | |
| N | C18 | sing | 1.46Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| CB | CG1 | sing | 1.53Å | 1.55Å | |
| CB | CG2 | sing | 1.53Å | 1.53Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | C6 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| O1 | H1O | sing | 0.97Å | 0.95Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| CG2 | HG21 | sing | 1.09Å | 1.10Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CG2 | HG23 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | C | 116.9° | 120.0° |
| N1 | O1 | H1O | 109.5° | 114.0° |
| O1 | N1 | H1 | 121.6° | 120.0° |
| N1 | C | CA | 116.5° | 120.0° |
| N1 | C | O | 121.5° | 120.0° |
| C | N1 | H1 | 121.6° | 120.0° |
| CA | N | S1 | 116.4° | 120.0° |
| CA | N | C18 | 120.3° | 120.0° |
| N | CA | C | 112.9° | 109.4° |
| N | CA | CB | 108.3° | 109.5° |
| N | CA | HA | 109.0° | 109.5° |
| S1 | N | C18 | 115.9° | 120.0° |
| N | S1 | O3 | 105.3° | 106.4° |
| N | S1 | O4 | 107.2° | 106.4° |
| N | S1 | C6 | 108.0° | 107.2° |
| N | C18 | C16 | 111.9° | 109.5° |
| N | C18 | H181 | 108.8° | 109.5° |
| N | C18 | H182 | 108.9° | 109.5° |
| C | CA | CB | 110.1° | 109.5° |
| CA | C | O | 121.7° | 120.0° |
| C | CA | HA | 108.4° | 109.5° |
| CA | CB | CG1 | 109.8° | 109.5° |
| CA | CB | CG2 | 111.7° | 109.5° |
| CB | CA | HA | 108.0° | 109.5° |
| CA | CB | HB | 108.4° | 109.5° |
| CG1 | CB | CG2 | 110.0° | 109.5° |
| CG1 | CB | HB | 108.3° | 109.5° |
| CB | CG1 | HG11 | 109.5° | 109.5° |
| CB | CG1 | HG12 | 109.5° | 109.5° |
| CB | CG1 | HG13 | 109.5° | 109.5° |
| CG2 | CB | HB | 108.5° | 109.5° |
| CB | CG2 | HG21 | 109.5° | 109.5° |
| CB | CG2 | HG22 | 109.4° | 109.5° |
| CB | CG2 | HG23 | 109.5° | 109.5° |
| O3 | S1 | O4 | 120.1° | 123.1° |
| O3 | S1 | C6 | 107.4° | 106.4° |
| O4 | S1 | C6 | 108.3° | 106.4° |
| S1 | C6 | C7 | 118.8° | 119.5° |
| S1 | C6 | C9 | 117.7° | 119.5° |
| C7 | C6 | C9 | 123.4° | 120.9° |
| C6 | C7 | C8 | 120.6° | 121.0° |
| C6 | C7 | H7 | 119.7° | 119.5° |
| C6 | C9 | C10 | 116.4° | 119.7° |
| C6 | C9 | H9 | 121.8° | 120.1° |
| C7 | C8 | C11 | 118.3° | 119.6° |
| C8 | C7 | H7 | 119.7° | 119.5° |
| C7 | C8 | H8 | 120.9° | 120.2° |
| C8 | C11 | C10 | 120.1° | 119.4° |
| C8 | C11 | C12 | 119.9° | 121.3° |
| C11 | C8 | H8 | 120.8° | 120.2° |
| C9 | C10 | C11 | 121.2° | 119.3° |
| C9 | C10 | C15 | 119.9° | 121.3° |
| C10 | C9 | H9 | 121.8° | 120.2° |
| C11 | C10 | C15 | 118.9° | 119.4° |
| C10 | C11 | C12 | 120.0° | 119.4° |
| C10 | C15 | C14 | 119.7° | 119.7° |
| C10 | C15 | H15 | 120.2° | 120.2° |
| C11 | C12 | C13 | 120.3° | 119.7° |
| C11 | C12 | H12 | 119.8° | 120.2° |
| C12 | C13 | C14 | 119.7° | 121.0° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C12 | C13 | H13 | 120.1° | 119.6° |
| C13 | C14 | C15 | 121.4° | 121.0° |
| C14 | C13 | H13 | 120.2° | 119.5° |
| C13 | C14 | H14 | 119.3° | 119.5° |
| C14 | C15 | H15 | 120.2° | 120.1° |
| C15 | C14 | H14 | 119.3° | 119.5° |
| C17 | C16 | C18 | 112.6° | 109.5° |
| C16 | C17 | C19 | 111.6° | 109.5° |
| C16 | C17 | C20 | 109.9° | 109.5° |
| C17 | C16 | H161 | 108.7° | 109.5° |
| C17 | C16 | H162 | 108.7° | 109.4° |
| C16 | C17 | H17 | 108.8° | 109.4° |
| C16 | C18 | H181 | 108.9° | 109.5° |
| C16 | C18 | H182 | 108.9° | 109.5° |
| C18 | C16 | H161 | 108.7° | 109.5° |
| C18 | C16 | H162 | 108.7° | 109.5° |
| C19 | C17 | C20 | 108.7° | 109.4° |
| C19 | C17 | H17 | 108.9° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.4° |
| C17 | C19 | H192 | 109.5° | 109.4° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| C20 | C17 | H17 | 109.0° | 109.5° |
| C17 | C20 | H201 | 109.5° | 109.5° |
| C17 | C20 | H202 | 109.5° | 109.5° |
| C17 | C20 | H203 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| HG11 | CG1 | HG12 | 109.5° | 109.5° |
| HG11 | CG1 | HG13 | 109.4° | 109.5° |
| HG12 | CG1 | HG13 | 109.5° | 109.5° |
| HG21 | CG2 | HG22 | 109.5° | 109.4° |
| HG21 | CG2 | HG23 | 109.4° | 109.4° |
| HG22 | CG2 | HG23 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C | H1 | 180.0° | 179.9° |
| O1 | N1 | C | CA | 177.3° | 174.9° |
| O1 | N1 | C | O | 3.6° | 5.1° |
| N1 | C | CA | N | 131.8° | 162.7° |
| N1 | C | CA | O | 173.6° | 180.0° |
| N1 | C | CA | CB | 107.0° | 77.3° |
| C | N1 | O1 | H1O | 1.7° | 180.0° |
| N1 | C | CA | HA | 11.0° | 42.7° |
| CA | N | S1 | C18 | 150.3° | 179.9° |
| N | CA | C | CB | 121.2° | 120.0° |
| N | CA | C | HA | 120.9° | 120.0° |
| N | CA | CB | HA | 117.9° | 120.0° |
| N | CA | C | O | 54.6° | 17.3° |
| N | CA | CB | CG1 | 67.8° | 54.3° |
| N | CA | CB | CG2 | 169.8° | 174.2° |
| CA | N | S1 | O3 | 38.1° | 135.5° |
| CA | N | S1 | O4 | 167.0° | 2.7° |
| CA | N | S1 | C6 | 76.4° | 110.9° |
| CA | N | C18 | C16 | 113.9° | 84.0° |
| CA | N | C18 | H181 | 6.5° | 156.0° |
| CA | N | C18 | H182 | 125.7° | 36.0° |
| N | CA | CB | HB | 50.3° | 65.7° |
| S1 | N | CA | C | 87.0° | 66.2° |
| S1 | N | CA | CB | 150.8° | 53.8° |
| N | S1 | O3 | O4 | 120.9° | 122.9° |
| N | S1 | O3 | C6 | 115.0° | 114.1° |
| N | S1 | O4 | C6 | 116.3° | 114.1° |
| N | S1 | C6 | C7 | 89.7° | 82.4° |
| N | S1 | C6 | C9 | 90.1° | 97.9° |
| S1 | N | C18 | C16 | 97.0° | 95.9° |
| S1 | N | CA | HA | 33.6° | 173.8° |
| S1 | N | C18 | H181 | 142.6° | 24.1° |
| S1 | N | C18 | H182 | 23.4° | 144.0° |
| C18 | N | CA | C | 62.0° | 113.8° |
| C18 | N | CA | CB | 60.2° | 126.2° |
| C18 | N | S1 | O3 | 171.6° | 44.4° |
| C18 | N | S1 | O4 | 42.6° | 177.3° |
| C18 | N | S1 | C6 | 73.9° | 69.2° |
| N | C18 | C16 | C17 | 177.1° | 178.0° |
| N | C18 | C16 | H181 | 120.3° | 120.0° |
| N | C18 | C16 | H182 | 120.4° | 120.0° |
| C18 | N | CA | HA | 177.5° | 6.2° |
| N | C18 | H181 | H182 | 118.9° | 120.0° |
| N | C18 | C16 | H161 | 62.4° | 62.0° |
| N | C18 | C16 | H162 | 56.7° | 58.0° |
| C | CA | CB | HA | 118.2° | 120.0° |
| C | CA | CB | CG1 | 168.3° | 174.2° |
| C | CA | CB | CG2 | 46.0° | 65.8° |
| CA | C | N1 | H1 | 2.7° | 5.2° |
| C | CA | CB | HB | 73.5° | 54.2° |
| CB | CA | C | O | 66.6° | 102.7° |
| CA | CB | CG1 | CG2 | 123.4° | 120.0° |
| CA | CB | CG1 | HB | 118.2° | 120.0° |
| CA | CB | CG2 | HB | 119.4° | 120.0° |
| CA | CB | CG1 | HG11 | 180.0° | 62.8° |
| CA | CB | CG1 | HG12 | 60.0° | 177.2° |
| CA | CB | CG1 | HG13 | 60.0° | 57.2° |
| CA | CB | CG2 | HG21 | 180.0° | 65.2° |
| CA | CB | CG2 | HG22 | 60.0° | 174.8° |
| CA | CB | CG2 | HG23 | 60.0° | 54.8° |
| O | C | N1 | H1 | 176.4° | 174.8° |
| O | C | CA | HA | 175.4° | 137.3° |
| CG1 | CB | CG2 | HB | 118.4° | 120.0° |
| CG1 | CB | CA | HA | 50.1° | 65.8° |
| CB | CG1 | HG11 | HG12 | 120.0° | 120.0° |
| CB | CG1 | HG11 | HG13 | 120.0° | 120.0° |
| CB | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| CG1 | CB | CG2 | HG21 | 57.8° | 174.8° |
| CG1 | CB | CG2 | HG22 | 62.2° | 54.9° |
| CG1 | CB | CG2 | HG23 | 177.8° | 65.2° |
| CG2 | CB | CA | HA | 72.3° | 54.2° |
| CG2 | CB | CG1 | HG11 | 56.6° | 57.2° |
| CG2 | CB | CG1 | HG12 | 176.7° | 62.8° |
| CG2 | CB | CG1 | HG13 | 63.4° | 177.2° |
| CB | CG2 | HG21 | HG22 | 120.0° | 120.0° |
| CB | CG2 | HG21 | HG23 | 120.0° | 120.0° |
| CB | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| O3 | S1 | O4 | C6 | 123.7° | 123.0° |
| O3 | S1 | C6 | C7 | 23.5° | 31.2° |
| O3 | S1 | C6 | C9 | 156.7° | 148.5° |
| O4 | S1 | C6 | C7 | 154.5° | 164.1° |
| O4 | S1 | C6 | C9 | 25.7° | 15.6° |
| S1 | C6 | C7 | C9 | 179.8° | 179.7° |
| S1 | C6 | C7 | C8 | 179.4° | 180.0° |
| S1 | C6 | C9 | C10 | 179.0° | 180.0° |
| S1 | C6 | C7 | H7 | 0.6° | 0.0° |
| S1 | C6 | C9 | H9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C11 | 0.3° | 0.0° |
| C7 | C6 | C9 | C10 | 0.8° | 0.3° |
| C7 | C6 | C9 | H9 | 179.3° | 179.7° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C9 | C6 | C7 | C8 | 0.4° | 0.3° |
| C6 | C9 | C10 | H9 | 180.0° | 180.0° |
| C6 | C9 | C10 | C11 | 1.1° | 0.0° |
| C6 | C9 | C10 | C15 | 178.4° | 180.0° |
| C9 | C6 | C7 | H7 | 179.6° | 179.7° |
| C7 | C8 | C11 | H8 | 180.0° | 180.0° |
| C7 | C8 | C11 | C10 | 0.6° | 0.3° |
| C7 | C8 | C11 | C12 | 180.0° | 180.0° |
| C8 | C11 | C10 | C9 | 1.0° | 0.3° |
| C8 | C11 | C10 | C12 | 179.4° | 179.7° |
| C8 | C11 | C10 | C15 | 178.5° | 179.7° |
| C8 | C11 | C12 | C13 | 178.6° | 180.0° |
| C11 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C11 | C12 | H12 | 1.5° | 0.0° |
| C9 | C10 | C11 | C15 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C15 | C14 | 179.8° | 179.4° |
| C9 | C10 | C15 | H15 | 0.2° | 0.1° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C11 | C10 | C15 | C14 | 0.3° | 0.6° |
| C11 | C10 | C9 | H9 | 178.9° | 180.0° |
| C10 | C11 | C8 | H8 | 179.4° | 179.8° |
| C11 | C10 | C15 | H15 | 179.7° | 179.9° |
| C10 | C11 | C12 | H12 | 179.1° | 179.7° |
| C15 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C15 | C14 | C13 | 0.5° | 0.8° |
| C10 | C15 | C14 | H15 | 180.0° | 179.4° |
| C15 | C10 | C9 | H9 | 1.6° | 0.0° |
| C10 | C15 | C14 | H14 | 179.5° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C8 | H8 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.6° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.5° |
| C13 | C14 | C15 | H15 | 179.5° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.4° | 179.5° |
| C17 | C16 | C18 | H161 | 120.5° | 120.1° |
| C17 | C16 | C18 | H162 | 120.4° | 120.0° |
| C16 | C17 | C19 | C20 | 121.3° | 120.0° |
| C16 | C17 | C19 | H17 | 120.1° | 120.0° |
| C16 | C17 | C20 | H17 | 119.1° | 120.0° |
| C17 | C16 | C18 | H181 | 62.6° | 62.0° |
| C17 | C16 | C18 | H182 | 56.7° | 58.0° |
| C17 | C16 | H161 | H162 | 118.6° | 120.0° |
| C16 | C17 | C19 | H191 | 180.0° | 60.0° |
| C16 | C17 | C19 | H192 | 60.0° | 60.0° |
| C16 | C17 | C19 | H193 | 60.0° | 180.0° |
| C16 | C17 | C20 | H201 | 180.0° | 60.0° |
| C16 | C17 | C20 | H202 | 60.0° | 179.9° |
| C16 | C17 | C20 | H203 | 60.0° | 60.0° |
| C18 | C16 | C17 | C19 | 171.9° | 65.0° |
| C18 | C16 | C17 | C20 | 67.4° | 175.0° |
| C16 | C18 | H181 | H182 | 118.9° | 120.0° |
| C18 | C16 | H161 | H162 | 118.5° | 120.0° |
| C18 | C16 | C17 | H17 | 51.8° | 55.0° |
| C19 | C17 | C20 | H17 | 118.5° | 120.0° |
| C19 | C17 | C16 | H161 | 67.6° | 175.0° |
| C19 | C17 | C16 | H162 | 51.5° | 55.0° |
| C17 | C19 | H191 | H192 | 120.0° | 119.9° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C17 | C20 | H201 | 57.7° | 180.0° |
| C19 | C17 | C20 | H202 | 62.4° | 60.0° |
| C19 | C17 | C20 | H203 | 177.6° | 60.0° |
| C20 | C17 | C16 | H161 | 53.0° | 55.0° |
| C20 | C17 | C16 | H162 | 172.1° | 65.0° |
| C20 | C17 | C19 | H191 | 58.7° | 180.0° |
| C20 | C17 | C19 | H192 | 178.7° | 60.0° |
| C20 | C17 | C19 | H193 | 61.3° | 60.0° |
| C17 | C20 | H201 | H202 | 120.0° | 119.9° |
| C17 | C20 | H201 | H203 | 120.0° | 120.0° |
| C17 | C20 | H202 | H203 | 120.0° | 120.0° |
| H1O | O1 | N1 | H1 | 178.3° | 0.1° |
| HA | CA | CB | HB | 168.2° | 174.3° |
| H181 | C18 | C16 | H161 | 57.9° | 58.0° |
| H181 | C18 | C16 | H162 | 177.0° | 178.0° |
| H182 | C18 | C16 | H161 | 177.2° | 178.0° |
| H182 | C18 | C16 | H162 | 63.7° | 62.0° |
| HB | CB | CG1 | HG11 | 61.9° | 177.2° |
| HB | CB | CG1 | HG12 | 58.2° | 57.3° |
| HB | CB | CG1 | HG13 | 178.2° | 62.7° |
| HB | CB | CG2 | HG21 | 60.6° | 54.8° |
| HB | CB | CG2 | HG22 | 179.4° | 65.1° |
| HB | CB | CG2 | HG23 | 59.4° | 174.8° |
| HG11 | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| HG21 | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H15 | C15 | C14 | H14 | 0.5° | 0.3° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| H161 | C16 | C17 | H17 | 172.3° | 65.0° |
| H162 | C16 | C17 | H17 | 68.6° | 175.0° |
| H17 | C17 | C19 | H191 | 59.9° | 60.0° |
| H17 | C17 | C19 | H192 | 60.1° | 180.0° |
| H17 | C17 | C19 | H193 | 179.9° | 60.0° |
| H17 | C17 | C20 | H201 | 60.8° | 59.9° |
| H17 | C17 | C20 | H202 | 179.2° | 60.0° |
| H17 | C17 | C20 | H203 | 59.1° | 179.9° |
| H191 | C19 | H192 | H193 | 119.9° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
