E1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C14 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C35 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.47Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C35 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C13 | N3 | sing | 1.35Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O7 | C5 | doub | 1.21Å | 1.27Å | |
| C5 | O6 | sing | 1.34Å | 1.27Å | |
| O5 | C13 | doub | 1.21Å | 1.21Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C13 | C35 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | C15 | doub | 1.38Å | 1.49Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.51Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.35Å | 1.43Å | Aromatic |
| C30 | C19 | sing | 1.48Å | 1.51Å | |
| C19 | S23 | sing | 1.76Å | 1.75Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C27 | doub | 1.34Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | S23 | sing | 1.76Å | 1.73Å | Aromatic |
| C27 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C31 | C30 | doub | 1.40Å | 1.46Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 107.8° | 109.5° |
| C2 | C1 | H1 | 110.0° | 109.5° |
| C2 | C1 | H1A | 110.1° | 109.5° |
| C1 | C2 | N1 | 119.6° | 120.0° |
| C1 | C2 | O2 | 120.6° | 120.0° |
| C14 | C1 | H1 | 110.0° | 109.5° |
| C14 | C1 | H1A | 110.0° | 109.5° |
| C1 | C14 | C15 | 111.6° | 109.5° |
| C1 | C14 | H14 | 108.8° | 109.5° |
| C1 | C14 | H14A | 108.8° | 109.5° |
| H1 | C1 | H1A | 108.9° | 109.5° |
| C35 | N1 | C2 | 123.4° | 120.0° |
| C35 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C35 | C3 | 109.6° | 109.5° |
| N1 | C35 | C13 | 107.4° | 109.5° |
| N1 | C35 | H35 | 111.9° | 109.5° |
| C2 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C2 | O2 | 119.6° | 120.0° |
| C4 | C3 | C35 | 108.0° | 109.5° |
| C4 | C3 | H3 | 110.0° | 109.5° |
| C4 | C3 | H3A | 110.0° | 109.5° |
| C3 | C4 | C5 | 116.1° | 109.5° |
| C3 | C4 | H4 | 107.3° | 109.5° |
| C3 | C4 | H4A | 107.3° | 109.5° |
| C35 | C3 | H3 | 110.0° | 109.5° |
| C35 | C3 | H3A | 110.0° | 109.5° |
| C3 | C35 | C13 | 112.6° | 109.5° |
| C3 | C35 | H35 | 106.6° | 109.5° |
| H3 | C3 | H3A | 109.0° | 109.5° |
| C13 | N3 | HN3 | 120.0° | 120.0° |
| C13 | N3 | HN3A | 120.0° | 120.0° |
| N3 | C13 | O5 | 117.7° | 120.0° |
| N3 | C13 | C35 | 121.8° | 120.0° |
| HN3 | N3 | HN3A | 120.0° | 120.0° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C5 | C4 | H4A | 107.3° | 109.5° |
| C4 | C5 | O7 | 121.2° | 120.0° |
| C4 | C5 | O6 | 120.0° | 120.0° |
| H4 | C4 | H4A | 111.5° | 109.5° |
| O7 | C5 | O6 | 118.8° | 120.0° |
| C5 | O6 | HO6 | 109.5° | 117.0° |
| O5 | C13 | C35 | 120.5° | 120.0° |
| C13 | C35 | H35 | 108.8° | 109.4° |
| C15 | C14 | H14 | 108.8° | 109.5° |
| C15 | C14 | H14A | 108.8° | 109.4° |
| C14 | C15 | C18 | 119.7° | 119.8° |
| C14 | C15 | C16 | 119.3° | 119.9° |
| H14 | C14 | H14A | 110.1° | 109.5° |
| C18 | C15 | C16 | 121.0° | 120.3° |
| C15 | C18 | C31 | 119.6° | 120.1° |
| C15 | C18 | H18 | 120.2° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.2° |
| C15 | C16 | H16 | 120.8° | 119.9° |
| C17 | C16 | H16 | 120.7° | 120.0° |
| C16 | C17 | C30 | 119.4° | 119.9° |
| C16 | C17 | H17 | 120.3° | 120.1° |
| C30 | C17 | H17 | 120.3° | 120.1° |
| C17 | C30 | C19 | 119.2° | 120.2° |
| C17 | C30 | C31 | 120.8° | 119.7° |
| C31 | C18 | H18 | 120.2° | 119.9° |
| C18 | C31 | C30 | 120.5° | 119.9° |
| C18 | C31 | H31 | 119.7° | 120.0° |
| C20 | C19 | C30 | 128.0° | 125.3° |
| C20 | C19 | S23 | 111.8° | 109.5° |
| C19 | C20 | C21 | 111.4° | 114.7° |
| C19 | C20 | H20 | 124.3° | 122.6° |
| C30 | C19 | S23 | 120.1° | 125.2° |
| C19 | C30 | C31 | 119.9° | 120.1° |
| C19 | S23 | C27 | 91.0° | 91.0° |
| C21 | C20 | H20 | 124.3° | 122.7° |
| C20 | C21 | C27 | 111.5° | 115.1° |
| C20 | C21 | H21 | 124.3° | 122.4° |
| C27 | C21 | H21 | 124.2° | 122.5° |
| C21 | C27 | S23 | 114.3° | 109.7° |
| C21 | C27 | C24 | 126.8° | 125.1° |
| S23 | C27 | C24 | 118.9° | 125.1° |
| C27 | C24 | H24 | 109.5° | 109.5° |
| C27 | C24 | H24A | 109.4° | 109.4° |
| C27 | C24 | H24B | 109.5° | 109.4° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.6° |
| C30 | C31 | H31 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | H1 | 120.0° | 120.0° |
| C2 | C1 | C14 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1A | 120.7° | 120.0° |
| C1 | C2 | N1 | C35 | 178.3° | 180.0° |
| C1 | C2 | N1 | O2 | 175.7° | 180.0° |
| C1 | C2 | N1 | HN1 | 1.7° | 0.0° |
| C2 | C1 | C14 | C15 | 176.2° | 180.0° |
| C2 | C1 | C14 | H14 | 56.2° | 60.0° |
| C2 | C1 | C14 | H14A | 63.8° | 60.0° |
| C14 | C1 | H1 | H1A | 120.7° | 120.0° |
| C14 | C1 | C2 | N1 | 101.3° | 180.0° |
| C14 | C1 | C2 | O2 | 74.4° | 0.0° |
| C1 | C14 | C15 | H14 | 120.0° | 120.0° |
| C1 | C14 | C15 | H14A | 120.0° | 120.0° |
| C1 | C14 | H14 | H14A | 119.1° | 120.0° |
| C1 | C14 | C15 | C18 | 61.2° | 90.2° |
| C1 | C14 | C15 | C16 | 116.8° | 90.0° |
| H1 | C1 | C2 | N1 | 138.7° | 60.0° |
| H1 | C1 | C2 | O2 | 45.6° | 120.0° |
| H1 | C1 | C14 | C15 | 63.8° | 60.0° |
| H1 | C1 | C14 | H14 | 176.2° | 180.0° |
| H1 | C1 | C14 | H14A | 56.2° | 60.0° |
| H1A | C1 | C2 | N1 | 18.7° | 60.0° |
| H1A | C1 | C2 | O2 | 165.6° | 120.0° |
| H1A | C1 | C14 | C15 | 56.2° | 60.0° |
| H1A | C1 | C14 | H14 | 63.8° | 60.0° |
| H1A | C1 | C14 | H14A | 176.2° | 180.0° |
| C35 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C35 | N1 | C2 | O2 | 2.6° | 0.0° |
| N1 | C35 | C3 | C4 | 67.4° | 65.0° |
| N1 | C35 | C3 | C13 | 119.5° | 120.0° |
| N1 | C35 | C3 | H35 | 121.3° | 120.0° |
| N1 | C35 | C3 | H3 | 172.5° | 175.0° |
| N1 | C35 | C3 | H3A | 52.6° | 55.0° |
| N1 | C35 | C13 | N3 | 39.3° | 180.0° |
| N1 | C35 | C13 | O5 | 139.8° | 0.0° |
| N1 | C35 | C13 | H35 | 121.3° | 120.0° |
| C2 | N1 | C35 | C3 | 126.3° | 155.0° |
| C2 | N1 | C35 | C13 | 111.1° | 85.0° |
| C2 | N1 | C35 | H35 | 8.2° | 35.0° |
| HN1 | N1 | C2 | O2 | 177.4° | 180.0° |
| HN1 | N1 | C35 | C3 | 53.7° | 25.0° |
| HN1 | N1 | C35 | C13 | 68.9° | 95.0° |
| HN1 | N1 | C35 | H35 | 171.7° | 145.1° |
| C4 | C3 | C35 | H3 | 120.0° | 120.0° |
| C4 | C3 | C35 | H3A | 120.0° | 120.0° |
| C4 | C3 | H3 | H3A | 120.6° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.2° | 120.0° |
| C3 | C4 | C5 | O7 | 18.8° | 0.1° |
| C3 | C4 | C5 | O6 | 160.8° | 180.0° |
| C4 | C3 | C35 | C13 | 173.1° | 175.0° |
| C4 | C3 | C35 | H35 | 53.8° | 55.0° |
| C35 | C3 | H3 | H3A | 120.6° | 120.0° |
| C3 | C35 | C13 | N3 | 160.1° | 60.0° |
| C35 | C3 | C4 | C5 | 99.9° | 180.0° |
| C35 | C3 | C4 | H4 | 140.1° | 60.0° |
| C35 | C3 | C4 | H4A | 20.1° | 60.0° |
| C3 | C35 | C13 | O5 | 19.1° | 120.0° |
| C3 | C35 | C13 | H35 | 117.9° | 120.0° |
| H3 | C3 | C4 | C5 | 140.0° | 60.0° |
| H3 | C3 | C4 | H4 | 20.0° | 60.0° |
| H3 | C3 | C4 | H4A | 99.9° | 180.0° |
| H3 | C3 | C35 | C13 | 53.1° | 55.0° |
| H3 | C3 | C35 | H35 | 66.2° | 65.0° |
| H3A | C3 | C4 | C5 | 20.0° | 60.0° |
| H3A | C3 | C4 | H4 | 100.0° | 180.0° |
| H3A | C3 | C4 | H4A | 140.1° | 60.0° |
| H3A | C3 | C35 | C13 | 66.9° | 65.0° |
| H3A | C3 | C35 | H35 | 173.8° | 175.0° |
| C13 | N3 | HN3 | HN3A | 179.9° | 180.0° |
| N3 | C13 | O5 | C35 | 179.2° | 180.0° |
| N3 | C13 | C35 | H35 | 82.0° | 60.0° |
| HN3 | N3 | C13 | O5 | 0.0° | 0.0° |
| HN3 | N3 | C13 | C35 | 179.1° | 180.0° |
| HN3A | N3 | C13 | O5 | 180.0° | 180.0° |
| HN3A | N3 | C13 | C35 | 0.8° | 0.0° |
| C5 | C4 | H4 | H4A | 117.3° | 120.0° |
| C4 | C5 | O7 | O6 | 179.6° | 180.0° |
| C4 | C5 | O6 | HO6 | 179.6° | 180.0° |
| H4 | C4 | C5 | O7 | 101.2° | 120.0° |
| H4 | C4 | C5 | O6 | 79.2° | 60.0° |
| H4A | C4 | C5 | O7 | 138.8° | 120.0° |
| H4A | C4 | C5 | O6 | 40.8° | 60.0° |
| O7 | C5 | O6 | HO6 | 0.0° | 0.0° |
| O5 | C13 | C35 | H35 | 98.8° | 120.0° |
| C15 | C14 | H14 | H14A | 119.1° | 120.0° |
| C14 | C15 | C18 | C16 | 178.0° | 179.8° |
| C14 | C15 | C16 | C17 | 178.0° | 180.0° |
| C14 | C15 | C16 | H16 | 2.0° | 0.0° |
| C14 | C15 | C18 | C31 | 177.8° | 180.0° |
| C14 | C15 | C18 | H18 | 2.2° | 0.1° |
| H14 | C14 | C15 | C18 | 58.8° | 149.8° |
| H14 | C14 | C15 | C16 | 123.2° | 30.0° |
| H14A | C14 | C15 | C18 | 178.8° | 29.8° |
| H14A | C14 | C15 | C16 | 3.2° | 150.0° |
| C18 | C15 | C16 | C17 | 0.0° | 0.2° |
| C18 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C18 | C31 | H18 | 180.0° | 179.9° |
| C15 | C18 | C31 | C30 | 2.1° | 0.0° |
| C15 | C18 | C31 | H31 | 177.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C30 | 1.9° | 0.0° |
| C15 | C16 | C17 | H17 | 178.1° | 180.0° |
| C16 | C15 | C18 | C31 | 0.2° | 0.2° |
| C16 | C15 | C18 | H18 | 179.9° | 179.7° |
| C16 | C17 | C30 | H17 | 180.0° | 179.9° |
| C16 | C17 | C30 | C19 | 179.3° | 180.0° |
| C16 | C17 | C30 | C31 | 3.9° | 0.3° |
| H16 | C16 | C17 | C30 | 178.1° | 180.0° |
| H16 | C16 | C17 | H17 | 1.9° | 0.0° |
| C17 | C30 | C31 | C18 | 4.1° | 0.3° |
| C17 | C30 | C19 | C20 | 163.6° | 179.7° |
| C17 | C30 | C19 | C31 | 176.9° | 179.7° |
| C17 | C30 | C19 | S23 | 14.3° | 0.0° |
| C17 | C30 | C31 | H31 | 175.9° | 179.7° |
| H17 | C17 | C30 | C19 | 0.7° | 0.0° |
| H17 | C17 | C30 | C31 | 176.1° | 179.8° |
| C18 | C31 | C30 | C19 | 179.1° | 180.0° |
| C18 | C31 | C30 | H31 | 180.0° | 180.0° |
| H18 | C18 | C31 | C30 | 177.9° | 180.0° |
| H18 | C18 | C31 | H31 | 2.1° | 0.1° |
| C20 | C19 | C30 | S23 | 177.9° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C27 | 1.0° | 0.0° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| C20 | C19 | S23 | C27 | 0.5° | 0.0° |
| C20 | C19 | C30 | C31 | 19.5° | 0.6° |
| C30 | C19 | C20 | C21 | 179.0° | 179.8° |
| C30 | C19 | C20 | H20 | 1.1° | 0.3° |
| C30 | C19 | S23 | C27 | 178.7° | 179.7° |
| C19 | C30 | C31 | H31 | 0.9° | 0.0° |
| S23 | C19 | C20 | C21 | 0.9° | 0.0° |
| S23 | C19 | C20 | H20 | 179.1° | 180.0° |
| C19 | S23 | C27 | C21 | 0.1° | 0.0° |
| C19 | S23 | C27 | C24 | 177.7° | 180.0° |
| S23 | C19 | C30 | C31 | 162.5° | 179.7° |
| C20 | C21 | C27 | H21 | 180.0° | 180.0° |
| C20 | C21 | C27 | S23 | 0.6° | 0.0° |
| C20 | C21 | C27 | C24 | 178.0° | 180.0° |
| H20 | C20 | C21 | C27 | 179.1° | 180.0° |
| H20 | C20 | C21 | H21 | 0.9° | 0.1° |
| C21 | C27 | S23 | C24 | 177.6° | 179.9° |
| C21 | C27 | C24 | H24 | 177.3° | 90.0° |
| C21 | C27 | C24 | H24A | 57.3° | 150.0° |
| C21 | C27 | C24 | H24B | 62.7° | 29.9° |
| H21 | C21 | C27 | S23 | 179.4° | 180.0° |
| H21 | C21 | C27 | C24 | 2.0° | 0.1° |
| S23 | C27 | C24 | H24 | 0.0° | 90.0° |
| S23 | C27 | C24 | H24A | 120.0° | 29.9° |
| S23 | C27 | C24 | H24B | 120.0° | 150.0° |
| C27 | C24 | H24 | H24A | 120.0° | 120.0° |
| C27 | C24 | H24 | H24B | 120.0° | 120.0° |
| C27 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
