34M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.83Å | |
| S1 | C25 | sing | 1.76Å | 1.76Å | |
| C2 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | N6 | doub | 1.31Å | 1.25Å | Aromatic |
| C5 | O9 | sing | 1.34Å | 1.35Å | Aromatic |
| N6 | C7 | sing | 1.35Å | 1.42Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.28Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.50Å | |
| N8 | O9 | sing | 1.21Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | O20 | sing | 1.36Å | 1.41Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.45Å | |
| C25 | N26 | sing | 1.37Å | 1.32Å | Aromatic |
| C25 | N29 | doub | 1.31Å | 1.27Å | Aromatic |
| N26 | C27 | sing | 1.37Å | 1.31Å | Aromatic |
| N26 | C34 | sing | 1.40Å | 1.36Å | |
| C27 | N28 | doub | 1.30Å | 1.27Å | Aromatic |
| C27 | C30 | sing | 1.51Å | 1.51Å | |
| N28 | N29 | sing | 1.29Å | 1.43Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.41Å | Aromatic |
| C34 | C42 | sing | 1.39Å | 1.41Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C39 | doub | 1.39Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.39Å | 1.42Å | Aromatic |
| C39 | O44 | sing | 1.36Å | 1.40Å | |
| C40 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| O44 | C45 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C25 | 96.2° | 100.0° |
| S1 | C2 | C5 | 112.4° | 109.5° |
| S1 | C2 | H2 | 108.5° | 109.5° |
| S1 | C2 | H2A | 108.5° | 109.4° |
| S1 | C25 | N26 | 124.5° | 126.5° |
| S1 | C25 | N29 | 123.2° | 126.5° |
| C2 | C5 | N6 | 131.1° | 126.4° |
| C2 | C5 | O9 | 121.4° | 126.5° |
| C5 | C2 | H2 | 108.5° | 109.5° |
| C5 | C2 | H2A | 108.5° | 109.5° |
| N6 | C5 | O9 | 107.5° | 107.1° |
| C5 | N6 | C7 | 110.0° | 105.6° |
| C5 | O9 | N8 | 108.8° | 110.1° |
| N6 | C7 | N8 | 108.2° | 107.2° |
| N6 | C7 | C10 | 125.2° | 126.4° |
| N8 | C7 | C10 | 126.0° | 126.4° |
| C7 | N8 | O9 | 105.4° | 110.1° |
| C7 | C10 | C11 | 119.4° | 120.1° |
| C7 | C10 | C18 | 118.9° | 120.1° |
| C11 | C10 | C18 | 121.2° | 119.9° |
| C10 | C11 | C13 | 119.5° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C10 | C18 | C16 | 118.8° | 120.0° |
| C10 | C18 | H18 | 120.6° | 120.0° |
| C11 | C13 | C15 | 120.2° | 120.0° |
| C13 | C11 | H11 | 120.2° | 120.0° |
| C11 | C13 | H13 | 119.9° | 120.0° |
| C13 | C15 | C16 | 119.4° | 120.2° |
| C13 | C15 | O20 | 117.5° | 119.9° |
| C15 | C13 | H13 | 119.9° | 120.0° |
| C16 | C15 | O20 | 123.1° | 119.9° |
| C15 | C16 | C18 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C15 | O20 | C21 | 122.3° | 117.0° |
| C18 | C16 | H16 | 119.7° | 120.0° |
| C16 | C18 | H18 | 120.6° | 120.0° |
| O20 | C21 | H21 | 109.5° | 109.4° |
| O20 | C21 | H21A | 109.5° | 109.5° |
| O20 | C21 | H21B | 109.5° | 109.5° |
| N26 | C25 | N29 | 112.1° | 107.0° |
| C25 | N26 | C27 | 104.4° | 105.7° |
| C25 | N26 | C34 | 127.2° | 127.1° |
| C25 | N29 | N28 | 105.6° | 110.0° |
| C27 | N26 | C34 | 128.4° | 127.2° |
| N26 | C27 | N28 | 113.5° | 107.3° |
| N26 | C27 | C30 | 127.0° | 126.4° |
| N26 | C34 | C35 | 121.2° | 120.0° |
| N26 | C34 | C42 | 119.2° | 120.0° |
| N28 | C27 | C30 | 119.4° | 126.3° |
| C27 | N28 | N29 | 104.3° | 110.1° |
| C27 | C30 | H30 | 109.5° | 109.5° |
| C27 | C30 | H30A | 109.5° | 109.5° |
| C27 | C30 | H30B | 109.4° | 109.4° |
| C35 | C34 | C42 | 119.6° | 120.0° |
| C34 | C35 | C37 | 120.2° | 120.0° |
| C34 | C35 | H35 | 119.9° | 120.0° |
| C34 | C42 | C40 | 120.4° | 120.0° |
| C34 | C42 | H42 | 119.8° | 120.0° |
| C35 | C37 | C39 | 120.3° | 120.0° |
| C37 | C35 | H35 | 119.9° | 120.0° |
| C35 | C37 | H37 | 119.8° | 120.0° |
| C37 | C39 | C40 | 119.5° | 120.0° |
| C37 | C39 | O44 | 117.3° | 120.0° |
| C39 | C37 | H37 | 119.8° | 120.0° |
| C40 | C39 | O44 | 123.1° | 120.0° |
| C39 | C40 | C42 | 120.0° | 120.0° |
| C39 | C40 | H40 | 120.0° | 120.0° |
| C39 | O44 | C45 | 124.8° | 117.0° |
| C42 | C40 | H40 | 120.0° | 120.0° |
| C40 | C42 | H42 | 119.8° | 120.0° |
| O44 | C45 | H45 | 109.5° | 109.4° |
| O44 | C45 | H45A | 109.5° | 109.4° |
| O44 | C45 | H45B | 109.5° | 109.5° |
| H2 | C2 | H2A | 110.4° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| H45 | C45 | H45A | 109.5° | 109.5° |
| H45 | C45 | H45B | 109.4° | 109.5° |
| H45A | C45 | H45B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C5 | H2 | 120.0° | 120.0° |
| S1 | C2 | C5 | H2A | 120.0° | 120.0° |
| S1 | C2 | C5 | N6 | 0.1° | 90.0° |
| S1 | C2 | C5 | O9 | 178.1° | 90.3° |
| C2 | S1 | C25 | N26 | 172.8° | 179.9° |
| C2 | S1 | C25 | N29 | 1.9° | 0.4° |
| S1 | C2 | H2 | H2A | 118.8° | 120.0° |
| C25 | S1 | C2 | C5 | 179.3° | 180.0° |
| S1 | C25 | N26 | N29 | 175.2° | 179.7° |
| S1 | C25 | N26 | C27 | 178.5° | 180.0° |
| S1 | C25 | N26 | C34 | 3.5° | 0.1° |
| S1 | C25 | N29 | N28 | 178.0° | 179.9° |
| C25 | S1 | C2 | H2 | 60.7° | 60.0° |
| C25 | S1 | C2 | H2A | 59.3° | 60.0° |
| C2 | C5 | N6 | O9 | 178.2° | 179.7° |
| C2 | C5 | N6 | C7 | 178.3° | 180.0° |
| C2 | C5 | O9 | N8 | 179.8° | 179.9° |
| C5 | C2 | H2 | H2A | 118.8° | 120.0° |
| C5 | N6 | C7 | N8 | 4.0° | 0.0° |
| C5 | N6 | C7 | C10 | 176.2° | 180.0° |
| N6 | C5 | O9 | N8 | 1.8° | 0.4° |
| N6 | C5 | C2 | H2 | 119.9° | 30.0° |
| N6 | C5 | C2 | H2A | 120.1° | 150.0° |
| O9 | C5 | N6 | C7 | 3.5° | 0.2° |
| C5 | O9 | N8 | C7 | 0.7° | 0.4° |
| O9 | C5 | C2 | H2 | 58.1° | 149.7° |
| O9 | C5 | C2 | H2A | 61.9° | 29.7° |
| N6 | C7 | N8 | C10 | 172.1° | 180.0° |
| N6 | C7 | N8 | O9 | 2.7° | 0.2° |
| N6 | C7 | C10 | C11 | 178.8° | 180.0° |
| N6 | C7 | C10 | C18 | 9.2° | 0.3° |
| N8 | C7 | C10 | C11 | 10.4° | 0.0° |
| N8 | C7 | C10 | C18 | 161.5° | 179.7° |
| C10 | C7 | N8 | O9 | 174.7° | 179.8° |
| C7 | C10 | C11 | C18 | 171.7° | 179.7° |
| C7 | C10 | C11 | C13 | 176.7° | 180.0° |
| C7 | C10 | C18 | C16 | 176.8° | 179.7° |
| C7 | C10 | C11 | H11 | 3.2° | 0.1° |
| C7 | C10 | C18 | H18 | 3.2° | 0.1° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C13 | C15 | 3.4° | 0.0° |
| C11 | C10 | C18 | C16 | 5.0° | 0.6° |
| C10 | C11 | C13 | H13 | 176.6° | 180.0° |
| C11 | C10 | C18 | H18 | 175.0° | 179.8° |
| C18 | C10 | C11 | C13 | 5.0° | 0.3° |
| C10 | C18 | C16 | C15 | 3.5° | 0.6° |
| C10 | C18 | C16 | H18 | 180.0° | 179.6° |
| C18 | C10 | C11 | H11 | 175.0° | 179.8° |
| C10 | C18 | C16 | H16 | 176.5° | 179.7° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 1.9° | 0.0° |
| C11 | C13 | C15 | O20 | 179.7° | 180.0° |
| C13 | C15 | C16 | O20 | 177.6° | 179.9° |
| C13 | C15 | C16 | C18 | 2.0° | 0.3° |
| C13 | C15 | O20 | C21 | 174.2° | 180.0° |
| C15 | C13 | C11 | H11 | 176.6° | 180.0° |
| C13 | C15 | C16 | H16 | 178.0° | 180.0° |
| C15 | C16 | C18 | H16 | 180.0° | 179.7° |
| C16 | C15 | O20 | C21 | 8.2° | 0.1° |
| C16 | C15 | C13 | H13 | 178.1° | 180.0° |
| C15 | C16 | C18 | H18 | 176.5° | 179.8° |
| O20 | C15 | C16 | C18 | 179.6° | 179.8° |
| O20 | C15 | C13 | H13 | 0.4° | 0.1° |
| O20 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | O20 | C21 | H21 | 180.0° | 60.0° |
| C15 | O20 | C21 | H21A | 60.0° | 180.0° |
| C15 | O20 | C21 | H21B | 60.0° | 60.0° |
| O20 | C21 | H21 | H21A | 120.0° | 120.0° |
| O20 | C21 | H21 | H21B | 120.0° | 120.0° |
| O20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C25 | N26 | C27 | C34 | 178.0° | 179.9° |
| C25 | N26 | C27 | N28 | 2.5° | 0.1° |
| C25 | N26 | C27 | C30 | 178.4° | 180.0° |
| N26 | C25 | N29 | N28 | 2.7° | 0.5° |
| C25 | N26 | C34 | C35 | 115.0° | 65.1° |
| C25 | N26 | C34 | C42 | 64.9° | 115.2° |
| N29 | C25 | N26 | C27 | 3.2° | 0.3° |
| N29 | C25 | N26 | C34 | 178.7° | 179.8° |
| C25 | N29 | N28 | C27 | 1.1° | 0.4° |
| N26 | C27 | N28 | C30 | 179.2° | 180.0° |
| N26 | C27 | N28 | N29 | 0.9° | 0.2° |
| C27 | N26 | C34 | C35 | 67.5° | 115.0° |
| C27 | N26 | C34 | C42 | 112.6° | 64.7° |
| N26 | C27 | C30 | H30 | 179.0° | 89.9° |
| N26 | C27 | C30 | H30A | 61.0° | 150.0° |
| N26 | C27 | C30 | H30B | 59.0° | 30.1° |
| C34 | N26 | C27 | N28 | 179.5° | 179.9° |
| C34 | N26 | C27 | C30 | 0.4° | 0.1° |
| N26 | C34 | C35 | C42 | 179.9° | 179.7° |
| N26 | C34 | C35 | C37 | 178.8° | 179.9° |
| N26 | C34 | C42 | C40 | 177.6° | 179.8° |
| N26 | C34 | C35 | H35 | 1.2° | 0.0° |
| N26 | C34 | C42 | H42 | 2.4° | 0.0° |
| N28 | C27 | C30 | H30 | 0.0° | 90.0° |
| N28 | C27 | C30 | H30A | 120.0° | 30.0° |
| N28 | C27 | C30 | H30B | 120.0° | 150.0° |
| C30 | C27 | N28 | N29 | 179.9° | 179.7° |
| C27 | C30 | H30 | H30A | 120.0° | 120.0° |
| C27 | C30 | H30 | H30B | 120.0° | 120.0° |
| C27 | C30 | H30A | H30B | 120.0° | 120.0° |
| C34 | C35 | C37 | H35 | 180.0° | 180.0° |
| C34 | C35 | C37 | C39 | 0.4° | 0.1° |
| C35 | C34 | C42 | C40 | 2.3° | 0.6° |
| C34 | C35 | C37 | H37 | 179.6° | 180.0° |
| C35 | C34 | C42 | H42 | 177.7° | 179.7° |
| C42 | C34 | C35 | C37 | 1.1° | 0.3° |
| C34 | C42 | C40 | C39 | 2.8° | 0.5° |
| C34 | C42 | C40 | H42 | 180.0° | 179.8° |
| C42 | C34 | C35 | H35 | 178.9° | 179.7° |
| C34 | C42 | C40 | H40 | 177.2° | 179.6° |
| C35 | C37 | C39 | H37 | 180.0° | 180.0° |
| C35 | C37 | C39 | C40 | 0.9° | 0.1° |
| C35 | C37 | C39 | O44 | 177.1° | 179.9° |
| C37 | C39 | C40 | O44 | 176.0° | 180.0° |
| C37 | C39 | C40 | C42 | 2.1° | 0.2° |
| C37 | C39 | O44 | C45 | 167.5° | 180.0° |
| C39 | C37 | C35 | H35 | 179.6° | 180.0° |
| C37 | C39 | C40 | H40 | 177.9° | 179.9° |
| C39 | C40 | C42 | H40 | 180.0° | 179.8° |
| C40 | C39 | O44 | C45 | 8.6° | 0.0° |
| C40 | C39 | C37 | H37 | 179.1° | 180.0° |
| C39 | C40 | C42 | H42 | 177.2° | 179.7° |
| O44 | C39 | C40 | C42 | 178.1° | 179.8° |
| O44 | C39 | C37 | H37 | 2.9° | 0.0° |
| O44 | C39 | C40 | H40 | 1.9° | 0.0° |
| C39 | O44 | C45 | H45 | 180.0° | 180.0° |
| C39 | O44 | C45 | H45A | 60.0° | 60.0° |
| C39 | O44 | C45 | H45B | 60.0° | 60.0° |
| O44 | C45 | H45 | H45A | 120.0° | 120.0° |
| O44 | C45 | H45 | H45B | 120.0° | 120.0° |
| O44 | C45 | H45A | H45B | 120.0° | 120.0° |
| H11 | C11 | C13 | H13 | 3.4° | 0.1° |
| H16 | C16 | C18 | H18 | 3.5° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H35 | C35 | C37 | H37 | 0.4° | 0.0° |
| H40 | C40 | C42 | H42 | 2.8° | 0.1° |
| H45 | C45 | H45A | H45B | 120.0° | 120.1° |
