MUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | sing | 1.36Å | 1.35Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.51Å | 1.43Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| C19 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| N16 | C15 | sing | 1.46Å | 1.47Å | |
| O29 | C28 | doub | 1.21Å | 1.28Å | |
| C15 | C28 | sing | 1.51Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C28 | N13 | sing | 1.36Å | 1.35Å | |
| N13 | C14 | sing | 1.47Å | 1.52Å | |
| N13 | C05 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| O10 | C09 | sing | 1.36Å | 1.36Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.44Å | |
| C05 | P03 | sing | 1.82Å | 1.81Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| P03 | O04 | sing | 1.61Å | 1.50Å | |
| P03 | O02 | doub | 1.48Å | 1.49Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N16 | H3A | sing | 0.97Å | 1.00Å | |
| N20 | H29 | sing | 1.01Å | 1.00Å | |
| N20 | H28 | sing | 1.01Å | 1.00Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| P03 | C1 | sing | 1.82Å | 1.59Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | C23 | 120.4° | 120.0° |
| O25 | C24 | C26 | 119.0° | 120.0° |
| C24 | O25 | H25 | 109.5° | 114.0° |
| C23 | C24 | C26 | 120.5° | 119.9° |
| C24 | C23 | C22 | 120.1° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C24 | C26 | C27 | 118.7° | 119.9° |
| C24 | C26 | H26 | 120.7° | 120.1° |
| C23 | C22 | C21 | 120.4° | 120.1° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| C23 | C22 | H22 | 119.8° | 119.9° |
| C26 | C27 | C21 | 121.1° | 120.1° |
| C26 | C27 | H27 | 119.5° | 120.0° |
| C27 | C26 | H26 | 120.6° | 120.0° |
| C22 | C21 | C27 | 119.3° | 120.1° |
| C22 | C21 | C19 | 120.4° | 119.9° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C27 | C21 | C19 | 120.4° | 120.0° |
| C21 | C27 | H27 | 119.5° | 120.0° |
| C21 | C19 | N20 | 109.9° | 109.5° |
| C21 | C19 | C17 | 116.2° | 109.5° |
| C21 | C19 | H19 | 109.5° | 109.4° |
| N20 | C19 | C17 | 104.5° | 109.5° |
| N20 | C19 | H19 | 108.7° | 109.5° |
| C19 | N20 | H29 | 109.5° | 111.0° |
| C19 | N20 | H28 | 109.4° | 111.0° |
| C19 | C17 | O18 | 121.1° | 120.0° |
| C19 | C17 | N16 | 116.7° | 120.0° |
| C17 | C19 | H19 | 107.9° | 109.5° |
| O18 | C17 | N16 | 122.1° | 120.0° |
| C17 | N16 | C15 | 123.2° | 120.0° |
| C17 | N16 | H3A | 118.4° | 119.9° |
| N16 | C15 | C28 | 121.2° | 113.3° |
| N16 | C15 | C14 | 116.7° | 113.3° |
| N16 | C15 | H16 | 109.8° | 112.7° |
| C15 | N16 | H3A | 118.4° | 120.1° |
| O29 | C28 | C15 | 135.2° | 135.6° |
| O29 | C28 | N13 | 129.9° | 135.5° |
| C28 | C15 | C14 | 88.5° | 89.0° |
| C15 | C28 | N13 | 94.9° | 88.9° |
| C28 | C15 | H16 | 110.2° | 113.3° |
| C15 | C14 | N13 | 83.5° | 84.1° |
| C15 | C14 | H15 | 115.5° | 114.1° |
| C15 | C14 | H14 | 115.5° | 114.1° |
| C14 | C15 | H16 | 108.5° | 113.2° |
| C28 | N13 | C14 | 93.2° | 98.0° |
| C28 | N13 | C05 | 131.3° | 130.9° |
| C14 | N13 | C05 | 135.5° | 131.1° |
| N13 | C14 | H15 | 115.5° | 114.2° |
| N13 | C14 | H14 | 115.5° | 114.1° |
| N13 | C05 | C06 | 113.9° | 109.5° |
| N13 | C05 | P03 | 105.7° | 109.4° |
| N13 | C05 | H05 | 110.1° | 109.5° |
| C12 | C11 | C09 | 119.3° | 120.0° |
| C11 | C12 | C06 | 123.0° | 120.0° |
| C11 | C12 | H12 | 118.5° | 119.9° |
| C12 | C11 | H11 | 120.3° | 120.1° |
| C11 | C09 | O10 | 120.1° | 120.1° |
| C11 | C09 | C08 | 119.6° | 119.9° |
| C09 | C11 | H11 | 120.3° | 120.0° |
| C12 | C06 | C05 | 117.8° | 119.9° |
| C12 | C06 | C07 | 116.8° | 120.1° |
| C06 | C12 | H12 | 118.5° | 120.0° |
| O10 | C09 | C08 | 120.3° | 120.1° |
| C09 | O10 | H10 | 109.5° | 114.0° |
| C09 | C08 | C07 | 119.7° | 119.9° |
| C09 | C08 | H08 | 120.1° | 120.0° |
| C06 | C05 | P03 | 110.7° | 109.4° |
| C05 | C06 | C07 | 125.4° | 120.0° |
| C06 | C05 | H05 | 110.2° | 109.5° |
| C05 | P03 | O04 | 114.0° | 109.5° |
| C05 | P03 | O02 | 116.2° | 109.5° |
| P03 | C05 | H05 | 105.9° | 109.5° |
| C05 | P03 | C1 | 102.7° | 109.5° |
| C06 | C07 | C08 | 121.6° | 120.1° |
| C06 | C07 | H07 | 119.2° | 120.0° |
| C08 | C07 | H07 | 119.2° | 120.0° |
| C07 | C08 | H08 | 120.1° | 120.1° |
| O04 | P03 | O02 | 113.3° | 109.5° |
| P03 | O04 | H2 | 109.5° | 114.0° |
| O04 | P03 | C1 | 104.7° | 109.5° |
| O02 | P03 | C1 | 104.0° | 109.5° |
| H15 | C14 | H14 | 109.5° | 113.3° |
| H29 | N20 | H28 | 109.5° | 110.9° |
| P03 | C1 | H1 | 109.5° | 109.5° |
| P03 | C1 | H3 | 109.4° | 109.5° |
| P03 | C1 | H4 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H4 | 109.4° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | C23 | C26 | 179.9° | 179.9° |
| O25 | C24 | C23 | C22 | 179.7° | 180.0° |
| O25 | C24 | C26 | C27 | 179.6° | 180.0° |
| O25 | C24 | C23 | H23 | 0.3° | 0.3° |
| O25 | C24 | C26 | H26 | 0.4° | 0.1° |
| C24 | C23 | C22 | H23 | 180.0° | 179.7° |
| C23 | C24 | C26 | C27 | 0.3° | 0.0° |
| C24 | C23 | C22 | C21 | 0.5° | 0.3° |
| C24 | C23 | C22 | H22 | 179.5° | 179.8° |
| C23 | C24 | C26 | H26 | 179.7° | 180.0° |
| C23 | C24 | O25 | H25 | 180.0° | 90.0° |
| C26 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C26 | C27 | H26 | 180.0° | 180.0° |
| C24 | C26 | C27 | C21 | 0.6° | 0.3° |
| C26 | C24 | C23 | H23 | 179.8° | 179.7° |
| C24 | C26 | C27 | H27 | 179.4° | 179.7° |
| C26 | C24 | O25 | H25 | 0.1° | 90.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C27 | 0.8° | 0.7° |
| C23 | C22 | C21 | C19 | 179.8° | 179.5° |
| C26 | C27 | C21 | C22 | 0.9° | 0.7° |
| C26 | C27 | C21 | H27 | 180.0° | 179.3° |
| C26 | C27 | C21 | C19 | 179.8° | 179.5° |
| C22 | C21 | C27 | C19 | 179.0° | 179.9° |
| C22 | C21 | C19 | N20 | 110.5° | 40.1° |
| C22 | C21 | C19 | C17 | 131.3° | 79.9° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C22 | C21 | C19 | H19 | 8.8° | 160.1° |
| C22 | C21 | C27 | H27 | 179.1° | 180.0° |
| C27 | C21 | C19 | N20 | 70.6° | 140.0° |
| C27 | C21 | C19 | C17 | 47.7° | 99.9° |
| C27 | C21 | C19 | H19 | 170.1° | 20.0° |
| C27 | C21 | C22 | H22 | 179.2° | 179.5° |
| C21 | C27 | C26 | H26 | 179.4° | 179.7° |
| C21 | C19 | N20 | C17 | 125.3° | 120.0° |
| C21 | C19 | N20 | H19 | 119.8° | 119.9° |
| C21 | C19 | C17 | H19 | 123.3° | 119.9° |
| C21 | C19 | C17 | O18 | 88.5° | 100.0° |
| C21 | C19 | C17 | N16 | 89.2° | 80.0° |
| C19 | C21 | C27 | H27 | 0.2° | 0.1° |
| C19 | C21 | C22 | H22 | 0.2° | 0.4° |
| C21 | C19 | N20 | H29 | 180.0° | 60.1° |
| C21 | C19 | N20 | H28 | 60.0° | 176.0° |
| N20 | C19 | C17 | H19 | 115.5° | 120.1° |
| N20 | C19 | C17 | O18 | 32.7° | 20.0° |
| N20 | C19 | C17 | N16 | 149.6° | 160.0° |
| C19 | N20 | H29 | H28 | 120.0° | 123.9° |
| C19 | C17 | O18 | N16 | 177.5° | 179.9° |
| C19 | C17 | N16 | C15 | 179.4° | 180.0° |
| C19 | C17 | N16 | H3A | 0.6° | 0.0° |
| C17 | C19 | N20 | H29 | 54.7° | 59.9° |
| C17 | C19 | N20 | H28 | 174.8° | 63.9° |
| O18 | C17 | N16 | C15 | 1.8° | 0.1° |
| O18 | C17 | C19 | H19 | 148.2° | 140.1° |
| O18 | C17 | N16 | H3A | 178.2° | 179.9° |
| C17 | N16 | C15 | H3A | 180.0° | 180.0° |
| C17 | N16 | C15 | C28 | 41.8° | 104.5° |
| C17 | N16 | C15 | C14 | 63.9° | 156.0° |
| N16 | C17 | C19 | H19 | 34.1° | 40.0° |
| C17 | N16 | C15 | H16 | 172.1° | 25.8° |
| N16 | C15 | C28 | O29 | 62.8° | 64.9° |
| N16 | C15 | C28 | C14 | 120.6° | 115.1° |
| N16 | C15 | C28 | H16 | 130.1° | 130.0° |
| N16 | C15 | C14 | H16 | 124.6° | 130.0° |
| N16 | C15 | C28 | N13 | 119.9° | 115.0° |
| N16 | C15 | C14 | N13 | 123.9° | 114.9° |
| N16 | C15 | C14 | H15 | 120.9° | 131.3° |
| N16 | C15 | C14 | H14 | 8.7° | 1.1° |
| O29 | C28 | C15 | N13 | 177.3° | 179.9° |
| O29 | C28 | C15 | C14 | 176.6° | 180.0° |
| O29 | C28 | N13 | C14 | 176.8° | 180.0° |
| O29 | C28 | N13 | C05 | 0.3° | 0.2° |
| O29 | C28 | C15 | H16 | 67.3° | 65.1° |
| C28 | C15 | C14 | H16 | 110.8° | 115.0° |
| C28 | C15 | C14 | N13 | 0.6° | 0.1° |
| C15 | C28 | N13 | C05 | 177.2° | 179.9° |
| C28 | C15 | C14 | H15 | 114.6° | 113.7° |
| C28 | C15 | C14 | H14 | 115.9° | 113.9° |
| C28 | C15 | N16 | H3A | 138.2° | 75.5° |
| C15 | C14 | N13 | H15 | 115.2° | 113.8° |
| C15 | C14 | N13 | H14 | 115.2° | 113.8° |
| C15 | C14 | N13 | C05 | 176.9° | 179.9° |
| C15 | C14 | H15 | H14 | 132.5° | 132.8° |
| C14 | C15 | N16 | H3A | 116.1° | 24.0° |
| C28 | N13 | C14 | C05 | 176.2° | 179.8° |
| C28 | N13 | C05 | C06 | 107.3° | 89.9° |
| C28 | N13 | C05 | P03 | 130.9° | 30.0° |
| C28 | N13 | C14 | H15 | 114.5° | 113.7° |
| C28 | N13 | C14 | H14 | 115.9° | 113.9° |
| C28 | N13 | C05 | H05 | 17.0° | 150.0° |
| N13 | C28 | C15 | H16 | 109.9° | 115.0° |
| C14 | N13 | C05 | C06 | 77.7° | 89.8° |
| C14 | N13 | C05 | P03 | 44.0° | 150.2° |
| N13 | C14 | H15 | H14 | 132.5° | 132.8° |
| C14 | N13 | C05 | H05 | 157.9° | 30.2° |
| N13 | C14 | C15 | H16 | 111.5° | 115.2° |
| N13 | C05 | C06 | C12 | 105.4° | 145.0° |
| N13 | C05 | C06 | P03 | 118.9° | 120.0° |
| N13 | C05 | C06 | H05 | 124.3° | 120.1° |
| N13 | C05 | P03 | H05 | 116.8° | 120.0° |
| N13 | C05 | C06 | C07 | 75.4° | 34.9° |
| N13 | C05 | P03 | O04 | 53.1° | 60.0° |
| N13 | C05 | P03 | O02 | 81.5° | 60.0° |
| C05 | N13 | C14 | H15 | 61.6° | 66.1° |
| C05 | N13 | C14 | H14 | 68.0° | 66.3° |
| N13 | C05 | P03 | C1 | 165.7° | 180.0° |
| C12 | C11 | C09 | H11 | 180.0° | 179.5° |
| C11 | C12 | C06 | H12 | 180.0° | 179.8° |
| C12 | C11 | C09 | O10 | 179.8° | 179.8° |
| C12 | C11 | C09 | C08 | 0.0° | 0.5° |
| C11 | C12 | C06 | C05 | 179.9° | 179.7° |
| C11 | C12 | C06 | C07 | 0.8° | 0.2° |
| C09 | C11 | C12 | C06 | 0.4° | 0.5° |
| C11 | C09 | O10 | C08 | 179.8° | 179.7° |
| C11 | C09 | C08 | C07 | 0.0° | 0.2° |
| C11 | C09 | O10 | H10 | 180.0° | 89.8° |
| C09 | C11 | C12 | H12 | 179.6° | 179.7° |
| C11 | C09 | C08 | H08 | 180.0° | 179.7° |
| C12 | C06 | C05 | C07 | 179.2° | 179.9° |
| C12 | C06 | C05 | P03 | 135.7° | 95.1° |
| C12 | C06 | C07 | C08 | 0.8° | 0.1° |
| C12 | C06 | C05 | H05 | 18.9° | 24.9° |
| C12 | C06 | C07 | H07 | 179.2° | 180.0° |
| C06 | C12 | C11 | H11 | 179.6° | 180.0° |
| O10 | C09 | C08 | C07 | 179.9° | 179.9° |
| O10 | C09 | C08 | H08 | 0.1° | 0.0° |
| O10 | C09 | C11 | H11 | 0.1° | 0.2° |
| C09 | C08 | C07 | C06 | 0.5° | 0.1° |
| C09 | C08 | C07 | H08 | 180.0° | 179.9° |
| C08 | C09 | O10 | H10 | 0.2° | 90.0° |
| C09 | C08 | C07 | H07 | 179.5° | 180.0° |
| C08 | C09 | C11 | H11 | 180.0° | 180.0° |
| C06 | C05 | P03 | H05 | 119.4° | 120.0° |
| C05 | C06 | C07 | C08 | 180.0° | 180.0° |
| C06 | C05 | P03 | O04 | 176.9° | 180.0° |
| C06 | C05 | P03 | O02 | 42.3° | 60.0° |
| C05 | C06 | C12 | H12 | 0.1° | 0.1° |
| C05 | C06 | C07 | H07 | 0.0° | 0.1° |
| C06 | C05 | P03 | C1 | 70.5° | 60.0° |
| P03 | C05 | C06 | C07 | 43.5° | 85.0° |
| C05 | P03 | O04 | O02 | 135.9° | 120.0° |
| C05 | P03 | O04 | C1 | 111.4° | 120.0° |
| C05 | P03 | O02 | C1 | 112.0° | 120.0° |
| C05 | P03 | O04 | H2 | 135.9° | 60.0° |
| C05 | P03 | C1 | H1 | 180.0° | 59.9° |
| C05 | P03 | C1 | H3 | 60.0° | 180.0° |
| C05 | P03 | C1 | H4 | 60.0° | 60.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C07 | C06 | C12 | H12 | 179.2° | 180.0° |
| C07 | C06 | C05 | H05 | 160.3° | 155.0° |
| C06 | C07 | C08 | H08 | 179.5° | 180.0° |
| O04 | P03 | O02 | C1 | 113.1° | 120.0° |
| O04 | P03 | C05 | H05 | 63.7° | 60.0° |
| O04 | P03 | C1 | H1 | 60.6° | 60.0° |
| O04 | P03 | C1 | H3 | 179.4° | 60.0° |
| O04 | P03 | C1 | H4 | 59.4° | 180.0° |
| O02 | P03 | C05 | H05 | 161.7° | 180.0° |
| O02 | P03 | O04 | H2 | 0.0° | 60.0° |
| O02 | P03 | C1 | H1 | 58.5° | 179.9° |
| O02 | P03 | C1 | H3 | 61.5° | 60.0° |
| O02 | P03 | C1 | H4 | 178.5° | 60.0° |
| H12 | C12 | C11 | H11 | 0.4° | 0.2° |
| H15 | C14 | C15 | H16 | 3.7° | 1.3° |
| H14 | C14 | C15 | H16 | 133.3° | 131.1° |
| H23 | C23 | C22 | H22 | 0.5° | 0.1° |
| H19 | C19 | N20 | H29 | 60.2° | 180.0° |
| H19 | C19 | N20 | H28 | 59.8° | 56.1° |
| H27 | C27 | C26 | H26 | 0.6° | 0.3° |
| H05 | C05 | P03 | C1 | 48.9° | 60.0° |
| H07 | C07 | C08 | H08 | 0.5° | 0.1° |
| H16 | C15 | N16 | H3A | 7.9° | 154.2° |
| H2 | O04 | P03 | C1 | 112.7° | 180.0° |
| P03 | C1 | H1 | H3 | 120.0° | 120.0° |
| P03 | C1 | H1 | H4 | 120.0° | 120.0° |
| P03 | C1 | H3 | H4 | 120.0° | 120.0° |
| H1 | C1 | H3 | H4 | 120.0° | 120.0° |
