3MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | N16 | sing | 1.42Å | 1.43Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N26 | C23 | sing | 1.39Å | 1.33Å | |
| C21 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C14 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.48Å | |
| N13 | C18 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | sing | 1.48Å | 1.39Å | |
| C19 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C03 | sing | 1.51Å | 1.40Å | |
| C11 | C10 | doub | 1.35Å | 1.33Å | Aromatic |
| C11 | N07 | sing | 1.35Å | 1.33Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | O20 | doub | 1.22Å | 1.23Å | |
| C06 | N07 | sing | 1.40Å | 1.33Å | |
| C06 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.33Å | Aromatic |
| N07 | N08 | sing | 1.40Å | 1.22Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | N08 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| N26 | H5 | sing | 0.97Å | 1.00Å | |
| N26 | H6 | sing | 0.97Å | 1.00Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| O17 | H11 | sing | 0.97Å | 0.95Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C02 | H14 | sing | 1.08Å | 1.08Å | |
| C01 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | N16 | C14 | 116.3° | 120.0° |
| O17 | N16 | H10 | 121.8° | 120.0° |
| N16 | O17 | H11 | 109.5° | 114.0° |
| C21 | C22 | C23 | 120.6° | 120.0° |
| C22 | C21 | C19 | 119.4° | 120.0° |
| C22 | C21 | H2 | 120.3° | 120.0° |
| C21 | C22 | H3 | 119.7° | 120.0° |
| C22 | C23 | N26 | 120.6° | 119.9° |
| C22 | C23 | C24 | 119.8° | 120.1° |
| C23 | C22 | H3 | 119.7° | 120.0° |
| N26 | C23 | C24 | 119.6° | 119.9° |
| C23 | N26 | H5 | 109.5° | 120.0° |
| C23 | N26 | H6 | 109.5° | 120.0° |
| C21 | C19 | C18 | 122.4° | 120.1° |
| C21 | C19 | C25 | 119.7° | 119.8° |
| C19 | C21 | H2 | 120.3° | 120.0° |
| N16 | C14 | O15 | 123.9° | 120.0° |
| N16 | C14 | C12 | 115.0° | 120.0° |
| C14 | N16 | H10 | 121.8° | 120.0° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C23 | C24 | H4 | 120.3° | 119.9° |
| O15 | C14 | C12 | 121.1° | 120.1° |
| C14 | C12 | N13 | 110.1° | 109.5° |
| C14 | C12 | C03 | 108.8° | 109.5° |
| C14 | C12 | H9 | 105.5° | 109.5° |
| C05 | C04 | C03 | 119.2° | 120.1° |
| C04 | C05 | C06 | 120.2° | 119.9° |
| C05 | C04 | H12 | 120.4° | 119.9° |
| C04 | C05 | H13 | 119.9° | 120.1° |
| C04 | C03 | C12 | 124.9° | 119.9° |
| C04 | C03 | C02 | 120.0° | 120.1° |
| C03 | C04 | H12 | 120.4° | 120.0° |
| C05 | C06 | N07 | 122.5° | 120.1° |
| C05 | C06 | C01 | 120.1° | 119.8° |
| C06 | C05 | H13 | 119.9° | 120.0° |
| C12 | N13 | C18 | 120.2° | 120.0° |
| N13 | C12 | C03 | 118.4° | 109.5° |
| C12 | N13 | H8 | 119.9° | 119.9° |
| N13 | C12 | H9 | 106.1° | 109.5° |
| N13 | C18 | C19 | 116.7° | 120.0° |
| N13 | C18 | O20 | 123.1° | 120.1° |
| C18 | N13 | H8 | 119.9° | 120.1° |
| C18 | C19 | C25 | 117.8° | 120.0° |
| C19 | C18 | O20 | 120.0° | 119.9° |
| C19 | C25 | C24 | 120.9° | 119.9° |
| C19 | C25 | H7 | 119.6° | 120.0° |
| C12 | C03 | C02 | 115.1° | 119.9° |
| C03 | C12 | H9 | 107.1° | 109.5° |
| C10 | C11 | N07 | 107.2° | 107.7° |
| C11 | C10 | C09 | 106.1° | 107.9° |
| C11 | C10 | H1 | 126.9° | 126.1° |
| C10 | C11 | H17 | 126.4° | 126.1° |
| C11 | N07 | C06 | 126.9° | 126.1° |
| C11 | N07 | N08 | 109.5° | 107.9° |
| N07 | C11 | H17 | 126.4° | 126.1° |
| C03 | C02 | C01 | 120.9° | 120.1° |
| C03 | C02 | H14 | 119.6° | 120.0° |
| C25 | C24 | H4 | 120.2° | 120.0° |
| C24 | C25 | H7 | 119.5° | 120.1° |
| N07 | C06 | C01 | 117.3° | 120.1° |
| C06 | N07 | N08 | 123.6° | 126.0° |
| C06 | C01 | C02 | 119.6° | 120.0° |
| C06 | C01 | H15 | 120.2° | 120.0° |
| C10 | C09 | N08 | 107.0° | 108.2° |
| C09 | C10 | H1 | 126.9° | 126.0° |
| C10 | C09 | H16 | 126.5° | 125.9° |
| N07 | N08 | C09 | 110.2° | 108.3° |
| C01 | C02 | H14 | 119.5° | 120.0° |
| C02 | C01 | H15 | 120.2° | 120.0° |
| N08 | C09 | H16 | 126.5° | 125.9° |
| H5 | N26 | H6 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | N16 | C14 | H10 | 180.0° | 179.9° |
| O17 | N16 | C14 | O15 | 0.7° | 0.0° |
| O17 | N16 | C14 | C12 | 179.4° | 180.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | N26 | 180.0° | 180.0° |
| C22 | C21 | C19 | H2 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C19 | C18 | 178.8° | 179.7° |
| C22 | C21 | C19 | C25 | 1.5° | 0.3° |
| C22 | C23 | N26 | C24 | 180.0° | 180.0° |
| C23 | C22 | C21 | C19 | 0.9° | 0.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C23 | C22 | C21 | H2 | 179.2° | 179.7° |
| C22 | C23 | C24 | H4 | 179.9° | 179.7° |
| C22 | C23 | N26 | H5 | 180.0° | 0.0° |
| C22 | C23 | N26 | H6 | 60.0° | 180.0° |
| N26 | C23 | C24 | C25 | 179.9° | 179.7° |
| N26 | C23 | C22 | H3 | 0.0° | 0.0° |
| N26 | C23 | C24 | H4 | 0.1° | 0.3° |
| C23 | N26 | H5 | H6 | 120.0° | 179.9° |
| C21 | C19 | C18 | N13 | 15.7° | 180.0° |
| C21 | C19 | C18 | C25 | 177.3° | 180.0° |
| C21 | C19 | C25 | C24 | 1.4° | 0.5° |
| C21 | C19 | C18 | O20 | 168.1° | 0.0° |
| C19 | C21 | C22 | H3 | 179.2° | 180.0° |
| C21 | C19 | C25 | H7 | 178.6° | 179.4° |
| N16 | C14 | O15 | C12 | 178.6° | 180.0° |
| N16 | C14 | C12 | N13 | 31.9° | 180.0° |
| N16 | C14 | C12 | C03 | 163.2° | 60.0° |
| N16 | C14 | C12 | H9 | 82.2° | 60.0° |
| C14 | N16 | O17 | H11 | 0.3° | 180.0° |
| C23 | C24 | C25 | C19 | 0.6° | 0.5° |
| C23 | C24 | C25 | H4 | 180.0° | 179.4° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| C24 | C23 | N26 | H5 | 0.0° | 179.9° |
| C24 | C23 | N26 | H6 | 119.9° | 0.0° |
| C23 | C24 | C25 | H7 | 179.4° | 179.4° |
| O15 | C14 | C12 | N13 | 149.3° | 0.0° |
| O15 | C14 | C12 | C03 | 18.1° | 120.0° |
| O15 | C14 | C12 | H9 | 96.6° | 120.0° |
| O15 | C14 | N16 | H10 | 179.3° | 179.9° |
| C14 | C12 | C03 | C04 | 90.8° | 80.2° |
| C14 | C12 | N13 | C03 | 126.0° | 120.0° |
| C14 | C12 | N13 | H9 | 113.7° | 120.0° |
| C14 | C12 | N13 | C18 | 140.4° | 85.0° |
| C14 | C12 | C03 | H9 | 113.6° | 120.0° |
| C14 | C12 | C03 | C02 | 87.0° | 100.0° |
| C14 | C12 | N13 | H8 | 39.6° | 95.0° |
| C12 | C14 | N16 | H10 | 0.6° | 0.0° |
| C05 | C04 | C03 | H12 | 180.0° | 180.0° |
| C04 | C05 | C06 | H13 | 180.0° | 180.0° |
| C05 | C04 | C03 | C12 | 178.8° | 180.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.3° |
| C04 | C05 | C06 | N07 | 179.7° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.3° |
| C03 | C04 | C05 | C06 | 0.6° | 0.0° |
| C04 | C03 | C12 | N13 | 35.9° | 39.8° |
| C04 | C03 | C12 | C02 | 177.8° | 179.8° |
| C04 | C03 | C02 | C01 | 1.1° | 0.3° |
| C04 | C03 | C12 | H9 | 155.7° | 159.8° |
| C03 | C04 | C05 | H13 | 179.5° | 180.0° |
| C04 | C03 | C02 | H14 | 178.9° | 179.7° |
| C05 | C06 | N07 | C11 | 4.9° | 179.6° |
| C05 | C06 | N07 | C01 | 179.6° | 179.7° |
| C05 | C06 | N07 | N08 | 176.1° | 0.0° |
| C05 | C06 | C01 | C02 | 0.2° | 0.3° |
| C06 | C05 | C04 | H12 | 179.4° | 180.0° |
| C05 | C06 | C01 | H15 | 179.8° | 179.7° |
| C12 | N13 | C18 | H8 | 180.0° | 180.0° |
| C12 | N13 | C18 | C19 | 173.1° | 180.0° |
| N13 | C12 | C03 | H9 | 119.8° | 120.0° |
| N13 | C12 | C03 | C02 | 146.4° | 140.0° |
| C12 | N13 | C18 | O20 | 2.9° | 0.0° |
| N13 | C18 | C19 | O20 | 176.2° | 180.0° |
| N13 | C18 | C19 | C25 | 161.6° | 0.0° |
| C18 | N13 | C12 | C03 | 93.6° | 155.0° |
| C18 | N13 | C12 | H9 | 26.7° | 35.0° |
| C18 | C19 | C25 | C24 | 178.7° | 179.5° |
| C18 | C19 | C21 | H2 | 1.3° | 0.0° |
| C18 | C19 | C25 | H7 | 1.3° | 0.6° |
| C19 | C18 | N13 | H8 | 6.9° | 0.0° |
| C19 | C25 | C24 | H7 | 180.0° | 179.9° |
| C25 | C19 | C18 | O20 | 14.6° | 180.0° |
| C25 | C19 | C21 | H2 | 178.5° | 180.0° |
| C19 | C25 | C24 | H4 | 179.4° | 180.0° |
| C12 | C03 | C02 | C01 | 179.0° | 180.0° |
| C03 | C12 | N13 | H8 | 86.4° | 25.0° |
| C12 | C03 | C04 | H12 | 1.2° | 0.1° |
| C12 | C03 | C02 | H14 | 1.0° | 0.0° |
| C10 | C11 | N07 | H17 | 180.0° | 180.0° |
| C10 | C11 | N07 | C06 | 179.4° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | N07 | N08 | 0.4° | 0.2° |
| C11 | C10 | C09 | N08 | 0.1° | 0.2° |
| C11 | C10 | C09 | H16 | 180.0° | 179.8° |
| C11 | N07 | C06 | N08 | 179.0° | 179.6° |
| C11 | N07 | C06 | C01 | 174.7° | 0.1° |
| N07 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | N07 | N08 | C09 | 0.4° | 0.4° |
| N07 | C11 | C10 | H1 | 179.9° | 179.8° |
| C03 | C02 | C01 | C06 | 0.4° | 0.0° |
| C03 | C02 | C01 | H14 | 180.0° | 180.0° |
| C02 | C03 | C12 | H9 | 26.6° | 20.0° |
| C02 | C03 | C04 | H12 | 178.8° | 179.7° |
| C03 | C02 | C01 | H15 | 179.6° | 180.0° |
| O20 | C18 | N13 | H8 | 177.1° | 180.0° |
| N07 | C06 | C01 | C02 | 179.8° | 180.0° |
| C06 | N07 | N08 | C09 | 179.5° | 180.0° |
| N07 | C06 | C05 | H13 | 0.3° | 0.0° |
| N07 | C06 | C01 | H15 | 0.2° | 0.0° |
| C06 | N07 | C11 | H17 | 0.6° | 0.2° |
| C01 | C06 | N07 | N08 | 4.3° | 179.7° |
| C06 | C01 | C02 | H15 | 180.0° | 180.0° |
| C01 | C06 | C05 | H13 | 179.9° | 179.7° |
| C06 | C01 | C02 | H14 | 179.6° | 180.0° |
| C10 | C09 | N08 | N07 | 0.3° | 0.3° |
| C10 | C09 | N08 | H16 | 180.0° | 180.0° |
| C09 | C10 | C11 | H17 | 179.8° | 180.0° |
| N07 | N08 | C09 | H16 | 179.7° | 179.7° |
| N08 | N07 | C11 | H17 | 179.6° | 179.8° |
| N08 | C09 | C10 | H1 | 179.9° | 180.0° |
| H1 | C10 | C09 | H16 | 0.1° | 0.0° |
| H1 | C10 | C11 | H17 | 0.1° | 0.2° |
| H2 | C21 | C22 | H3 | 0.8° | 0.2° |
| H4 | C24 | C25 | H7 | 0.6° | 0.0° |
| H8 | N13 | C12 | H9 | 153.3° | 145.0° |
| H10 | N16 | O17 | H11 | 179.7° | 0.0° |
| H12 | C04 | C05 | H13 | 0.6° | 0.0° |
| H14 | C02 | C01 | H15 | 0.4° | 0.0° |
