A1IOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.32Å | |
| C2 | O3 | sing | 1.34Å | 1.35Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | O7 | sing | 1.34Å | 1.28Å | |
| C6 | O8 | doub | 1.21Å | 1.27Å | |
| C5 | N9 | sing | 1.47Å | 1.45Å | |
| N9 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.76Å | |
| S18 | O19 | doub | 1.42Å | 1.43Å | |
| S18 | N20 | sing | 1.66Å | 1.59Å | |
| S18 | O21 | doub | 1.42Å | 1.45Å | |
| C17 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.35Å | |
| C14 | C26 | doub | 1.40Å | 1.43Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.39Å | |
| C26 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| C28 | C29 | sing | 1.48Å | 1.47Å | |
| C29 | N30 | doub | 1.31Å | 1.33Å | Aromatic |
| N30 | C31 | sing | 1.35Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.36Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.40Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.48Å | 1.48Å | |
| C35 | N36 | sing | 1.38Å | 1.33Å | |
| C35 | N37 | doub | 1.30Å | 1.25Å | |
| C34 | C38 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | N40 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C41 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | O42 | doub | 1.21Å | 1.23Å | |
| C41 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| N40 | C29 | sing | 1.37Å | 1.37Å | Aromatic |
| C39 | C31 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | H20B | sing | 0.97Å | 1.00Å | |
| N20 | H20A | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N36 | H36A | sing | 0.97Å | 1.00Å | |
| N36 | H36B | sing | 0.97Å | 1.00Å | |
| N37 | H37 | sing | 0.97Å | 1.00Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| N40 | H40 | sing | 0.97Å | 1.00Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 125.8° | 120.0° |
| O1 | C2 | C4 | 119.3° | 120.0° |
| O3 | C2 | C4 | 114.8° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | C5 | 120.6° | 109.5° |
| C2 | C4 | H4A | 106.6° | 109.5° |
| C2 | C4 | H4B | 106.6° | 109.5° |
| C4 | C5 | C6 | 112.3° | 109.5° |
| C4 | C5 | N9 | 111.2° | 109.5° |
| C5 | C4 | H4A | 106.6° | 109.5° |
| C5 | C4 | H4B | 106.6° | 109.5° |
| C4 | C5 | H5 | 106.6° | 109.5° |
| C5 | C6 | O7 | 115.9° | 120.0° |
| C5 | C6 | O8 | 117.9° | 120.0° |
| C6 | C5 | N9 | 112.0° | 109.4° |
| C6 | C5 | H5 | 106.7° | 109.5° |
| O7 | C6 | O8 | 126.2° | 120.0° |
| C6 | O7 | H2 | 109.5° | 117.0° |
| C5 | N9 | C10 | 123.9° | 120.0° |
| N9 | C5 | H5 | 107.7° | 109.5° |
| C5 | N9 | H9 | 118.0° | 120.0° |
| N9 | C10 | C11 | 116.0° | 120.0° |
| N9 | C10 | O42 | 122.1° | 120.0° |
| C10 | N9 | H9 | 118.1° | 120.0° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C11 | C10 | O42 | 121.9° | 120.0° |
| C10 | C11 | H11B | 108.6° | 109.5° |
| C10 | C11 | H11A | 108.6° | 109.4° |
| C11 | C12 | C13 | 120.9° | 119.8° |
| C11 | C12 | C41 | 119.5° | 119.8° |
| C12 | C11 | H11B | 108.6° | 109.5° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C12 | C13 | C14 | 122.0° | 120.2° |
| C13 | C12 | C41 | 119.3° | 120.4° |
| C12 | C13 | H13 | 119.0° | 119.9° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C13 | C14 | C26 | 118.1° | 119.8° |
| C14 | C13 | H13 | 119.0° | 119.9° |
| C14 | C15 | C16 | 121.2° | 120.1° |
| C15 | C14 | C26 | 123.6° | 120.1° |
| C14 | C15 | C24 | 120.7° | 120.2° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C24 | 117.6° | 119.7° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | S18 | 117.7° | 119.9° |
| C16 | C17 | C22 | 121.2° | 120.2° |
| C17 | C16 | H16 | 119.9° | 120.1° |
| C17 | S18 | O19 | 105.4° | 106.4° |
| C17 | S18 | N20 | 115.4° | 107.2° |
| C17 | S18 | O21 | 103.2° | 106.4° |
| S18 | C17 | C22 | 120.9° | 119.8° |
| O19 | S18 | N20 | 110.8° | 106.4° |
| O19 | S18 | O21 | 116.3° | 123.2° |
| N20 | S18 | O21 | 105.9° | 106.4° |
| S18 | N20 | H20B | 109.5° | 120.0° |
| S18 | N20 | H20A | 109.4° | 120.0° |
| C17 | C22 | C23 | 119.2° | 120.3° |
| C17 | C22 | H22 | 120.4° | 119.9° |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C23 | C22 | H22 | 120.4° | 119.8° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | O25 | 117.2° | 120.1° |
| C23 | C24 | C15 | 121.0° | 119.8° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| O25 | C24 | C15 | 121.5° | 120.1° |
| C24 | O25 | H25 | 109.5° | 113.9° |
| C14 | C26 | O27 | 120.5° | 120.2° |
| C14 | C26 | C28 | 119.5° | 119.6° |
| O27 | C26 | C28 | 119.2° | 120.2° |
| C26 | O27 | H27 | 109.5° | 114.1° |
| C26 | C28 | C29 | 120.5° | 120.1° |
| C26 | C28 | C41 | 119.8° | 119.8° |
| C28 | C29 | N30 | 121.8° | 125.2° |
| C29 | C28 | C41 | 119.6° | 120.2° |
| C28 | C29 | N40 | 125.7° | 125.1° |
| C29 | N30 | C31 | 105.2° | 109.8° |
| N30 | C29 | N40 | 112.4° | 109.7° |
| N30 | C31 | C32 | 130.3° | 133.2° |
| N30 | C31 | C39 | 109.8° | 107.2° |
| C31 | C32 | C33 | 119.0° | 120.1° |
| C32 | C31 | C39 | 119.8° | 119.6° |
| C31 | C32 | H32 | 120.5° | 119.9° |
| C32 | C33 | C34 | 121.2° | 120.5° |
| C33 | C32 | H32 | 120.5° | 120.0° |
| C32 | C33 | H33 | 119.4° | 119.7° |
| C33 | C34 | C35 | 120.6° | 119.9° |
| C33 | C34 | C38 | 119.8° | 120.2° |
| C34 | C33 | H33 | 119.4° | 119.8° |
| C34 | C35 | N36 | 118.3° | 120.0° |
| C34 | C35 | N37 | 121.4° | 120.1° |
| C35 | C34 | C38 | 119.5° | 119.9° |
| N36 | C35 | N37 | 120.1° | 119.9° |
| C35 | N36 | H36A | 120.0° | 120.0° |
| C35 | N36 | H36B | 120.0° | 120.0° |
| C35 | N37 | H37 | 112.0° | 120.0° |
| C34 | C38 | C39 | 118.9° | 119.6° |
| C34 | C38 | H38 | 120.6° | 120.2° |
| C38 | C39 | N40 | 132.9° | 133.9° |
| C38 | C39 | C31 | 121.4° | 120.0° |
| C39 | C38 | H38 | 120.6° | 120.2° |
| C39 | N40 | C29 | 107.0° | 107.1° |
| N40 | C39 | C31 | 105.6° | 106.1° |
| C39 | N40 | H40 | 126.5° | 126.4° |
| C28 | C41 | C12 | 121.2° | 120.2° |
| C28 | C41 | H41 | 119.4° | 119.9° |
| C12 | C41 | H41 | 119.4° | 119.9° |
| C29 | N40 | H40 | 126.5° | 126.5° |
| H4A | C4 | H4B | 109.5° | 109.4° |
| H11B | C11 | H11A | 109.5° | 109.5° |
| H20B | N20 | H20A | 109.4° | 120.0° |
| H36A | N36 | H36B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 175.1° | 179.8° |
| O1 | C2 | C4 | C5 | 108.6° | 0.0° |
| O1 | C2 | C4 | H4A | 129.9° | 120.0° |
| O1 | C2 | C4 | H4B | 13.0° | 120.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.0° |
| O3 | C2 | C4 | C5 | 66.9° | 179.7° |
| O3 | C2 | C4 | H4A | 54.7° | 59.7° |
| O3 | C2 | C4 | H4B | 171.5° | 60.3° |
| C2 | C4 | C5 | H4A | 121.6° | 120.0° |
| C2 | C4 | C5 | H4B | 121.6° | 120.0° |
| C2 | C4 | C5 | C6 | 85.8° | 175.0° |
| C2 | C4 | C5 | N9 | 40.6° | 65.0° |
| C2 | C4 | H4A | H4B | 115.0° | 120.1° |
| C2 | C4 | C5 | H5 | 157.7° | 55.0° |
| C4 | C2 | O3 | H1 | 175.2° | 179.8° |
| C4 | C5 | C6 | N9 | 125.9° | 119.9° |
| C4 | C5 | C6 | H5 | 116.5° | 120.0° |
| C4 | C5 | C6 | O7 | 96.0° | 60.0° |
| C4 | C5 | C6 | O8 | 83.9° | 120.0° |
| C4 | C5 | N9 | H5 | 116.5° | 120.0° |
| C4 | C5 | N9 | C10 | 144.3° | 155.0° |
| C5 | C4 | H4A | H4B | 115.0° | 120.0° |
| C4 | C5 | N9 | H9 | 35.7° | 25.0° |
| C5 | C6 | O7 | O8 | 179.9° | 180.0° |
| C6 | C5 | N9 | H5 | 117.0° | 120.0° |
| C6 | C5 | N9 | C10 | 89.2° | 85.0° |
| C6 | C5 | C4 | H4A | 152.6° | 55.0° |
| C6 | C5 | C4 | H4B | 35.7° | 65.0° |
| C5 | C6 | O7 | H2 | 179.9° | 179.9° |
| C6 | C5 | N9 | H9 | 90.8° | 95.0° |
| O7 | C6 | C5 | N9 | 138.0° | 180.0° |
| O7 | C6 | C5 | H5 | 20.5° | 60.0° |
| O8 | C6 | C5 | N9 | 42.1° | 0.1° |
| O8 | C6 | C5 | H5 | 159.7° | 120.0° |
| O8 | C6 | O7 | H2 | 0.0° | 0.1° |
| C5 | N9 | C10 | H9 | 180.0° | 180.0° |
| C5 | N9 | C10 | C11 | 9.5° | 180.0° |
| C5 | N9 | C10 | O42 | 169.2° | 0.0° |
| N9 | C5 | C4 | H4A | 81.0° | 175.0° |
| N9 | C5 | C4 | H4B | 162.1° | 55.0° |
| N9 | C10 | C11 | O42 | 178.7° | 180.0° |
| N9 | C10 | C11 | C12 | 125.3° | 180.0° |
| C10 | N9 | C5 | H5 | 27.8° | 35.0° |
| N9 | C10 | C11 | H11B | 4.8° | 60.0° |
| N9 | C10 | C11 | H11A | 114.2° | 60.0° |
| C10 | C11 | C12 | H11B | 120.5° | 120.0° |
| C10 | C11 | C12 | H11A | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 130.9° | 90.0° |
| C10 | C11 | C12 | C41 | 43.2° | 90.3° |
| C11 | C10 | N9 | H9 | 170.6° | 0.0° |
| C10 | C11 | H11B | H11A | 118.4° | 120.0° |
| C11 | C12 | C13 | C41 | 174.1° | 179.7° |
| C11 | C12 | C13 | C14 | 173.6° | 180.0° |
| C11 | C12 | C41 | C28 | 172.7° | 179.7° |
| C12 | C11 | C10 | O42 | 53.4° | 0.0° |
| C12 | C11 | H11B | H11A | 118.5° | 120.0° |
| C11 | C12 | C13 | H13 | 6.4° | 0.0° |
| C11 | C12 | C41 | H41 | 7.3° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.0° | 180.0° |
| C12 | C13 | C14 | C26 | 1.7° | 0.1° |
| C13 | C12 | C41 | C28 | 1.5° | 0.6° |
| C13 | C12 | C11 | H11B | 108.6° | 30.0° |
| C13 | C12 | C11 | H11A | 10.4° | 150.0° |
| C13 | C12 | C41 | H41 | 178.5° | 180.0° |
| C13 | C14 | C15 | C26 | 178.6° | 179.9° |
| C13 | C14 | C15 | C16 | 40.2° | 65.1° |
| C13 | C14 | C26 | O27 | 166.9° | 180.0° |
| C13 | C14 | C26 | C28 | 3.0° | 0.1° |
| C14 | C13 | C12 | C41 | 0.5° | 0.2° |
| C13 | C14 | C15 | C24 | 131.6° | 115.3° |
| C14 | C15 | C16 | C24 | 172.1° | 179.7° |
| C14 | C15 | C16 | C17 | 171.1° | 179.9° |
| C14 | C15 | C24 | C23 | 171.3° | 179.8° |
| C14 | C15 | C24 | O25 | 2.6° | 0.3° |
| C15 | C14 | C26 | O27 | 14.4° | 0.1° |
| C15 | C14 | C26 | C28 | 175.7° | 180.0° |
| C15 | C14 | C13 | H13 | 3.0° | 0.0° |
| C14 | C15 | C16 | H16 | 8.9° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | S18 | 174.0° | 180.0° |
| C15 | C16 | C17 | C22 | 0.8° | 0.0° |
| C16 | C15 | C24 | C23 | 0.8° | 0.6° |
| C16 | C15 | C24 | O25 | 174.7° | 180.0° |
| C16 | C15 | C14 | C26 | 138.4° | 115.0° |
| C16 | C17 | S18 | C22 | 174.7° | 180.0° |
| C16 | C17 | S18 | O19 | 78.4° | 23.5° |
| C16 | C17 | S18 | N20 | 159.1° | 90.0° |
| C16 | C17 | S18 | O21 | 44.1° | 156.4° |
| C16 | C17 | C22 | C23 | 0.3° | 0.0° |
| C17 | C16 | C15 | C24 | 1.0° | 0.3° |
| C16 | C17 | C22 | H22 | 179.7° | 180.0° |
| C17 | S18 | O19 | N20 | 125.5° | 114.1° |
| C17 | S18 | O19 | O21 | 113.5° | 122.9° |
| C17 | S18 | N20 | O21 | 113.4° | 113.5° |
| S18 | C17 | C22 | C23 | 174.3° | 180.0° |
| S18 | C17 | C16 | H16 | 6.1° | 0.1° |
| C17 | S18 | N20 | H20B | 180.0° | 150.0° |
| C17 | S18 | N20 | H20A | 60.0° | 30.0° |
| S18 | C17 | C22 | H22 | 5.8° | 0.0° |
| O19 | S18 | N20 | O21 | 126.9° | 133.0° |
| O19 | S18 | C17 | C22 | 96.4° | 156.5° |
| O19 | S18 | N20 | H20B | 60.3° | 96.5° |
| O19 | S18 | N20 | H20A | 59.6° | 83.5° |
| N20 | S18 | C17 | C22 | 26.2° | 90.0° |
| S18 | N20 | H20B | H20A | 120.0° | 180.0° |
| O21 | S18 | C17 | C22 | 141.2° | 23.6° |
| O21 | S18 | N20 | H20B | 66.6° | 36.5° |
| O21 | S18 | N20 | H20A | 173.4° | 143.5° |
| C17 | C22 | C23 | H22 | 180.0° | 180.0° |
| C17 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C17 | C16 | H16 | 179.2° | 180.0° |
| C17 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | O25 | 174.5° | 180.0° |
| C22 | C23 | C24 | C15 | 0.4° | 0.5° |
| C23 | C24 | O25 | C15 | 174.2° | 179.5° |
| C24 | C23 | C22 | H22 | 179.9° | 179.7° |
| C23 | C24 | O25 | H25 | 180.0° | 90.0° |
| O25 | C24 | C23 | H23 | 5.5° | 0.3° |
| C14 | C26 | O27 | C28 | 169.9° | 179.9° |
| C14 | C26 | C28 | C29 | 177.0° | 179.9° |
| C14 | C26 | C28 | C41 | 2.1° | 0.2° |
| C26 | C14 | C15 | C24 | 49.7° | 64.7° |
| C26 | C14 | C13 | H13 | 178.3° | 179.9° |
| C14 | C26 | O27 | H27 | 180.0° | 89.9° |
| O27 | C26 | C28 | C29 | 7.0° | 0.1° |
| O27 | C26 | C28 | C41 | 167.9° | 179.7° |
| C26 | C28 | C29 | C41 | 174.9° | 179.7° |
| C26 | C28 | C29 | N30 | 166.8° | 0.0° |
| C26 | C28 | C41 | C12 | 0.2° | 0.5° |
| C26 | C28 | C29 | N40 | 10.2° | 179.8° |
| C28 | C26 | O27 | H27 | 10.1° | 90.0° |
| C26 | C28 | C41 | H41 | 179.8° | 180.0° |
| C28 | C29 | N30 | N40 | 177.4° | 179.8° |
| C28 | C29 | N30 | C31 | 177.4° | 179.9° |
| C28 | C29 | N40 | C39 | 177.3° | 179.9° |
| C29 | C28 | C41 | C12 | 174.8° | 179.7° |
| C28 | C29 | N40 | H40 | 2.7° | 0.0° |
| C29 | C28 | C41 | H41 | 5.2° | 0.3° |
| C29 | N30 | C31 | C32 | 176.3° | 180.0° |
| N30 | C29 | N40 | C39 | 0.0° | 0.4° |
| N30 | C29 | C28 | C41 | 8.1° | 179.7° |
| C29 | N30 | C31 | C39 | 0.1° | 0.1° |
| N30 | C29 | N40 | H40 | 179.9° | 179.7° |
| N30 | C31 | C32 | C39 | 175.9° | 179.9° |
| N30 | C31 | C32 | C33 | 175.8° | 180.0° |
| N30 | C31 | C39 | C38 | 176.5° | 180.0° |
| N30 | C31 | C39 | N40 | 0.1° | 0.3° |
| C31 | N30 | C29 | N40 | 0.0° | 0.2° |
| N30 | C31 | C32 | H32 | 4.2° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.1° |
| C32 | C31 | C39 | C38 | 0.1° | 0.1° |
| C32 | C31 | C39 | N40 | 176.8° | 179.8° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 176.7° | 180.0° |
| C32 | C33 | C34 | C38 | 0.3° | 0.1° |
| C33 | C32 | C31 | C39 | 0.1° | 0.1° |
| C33 | C34 | C35 | C38 | 176.5° | 179.9° |
| C33 | C34 | C35 | N36 | 176.1° | 0.0° |
| C33 | C34 | C35 | N37 | 9.2° | 180.0° |
| C33 | C34 | C38 | C39 | 0.3° | 0.1° |
| C34 | C33 | C32 | H32 | 179.9° | 179.9° |
| C33 | C34 | C38 | H38 | 179.8° | 180.0° |
| C34 | C35 | N36 | N37 | 174.8° | 180.0° |
| C35 | C34 | C38 | C39 | 176.8° | 180.0° |
| C35 | C34 | C33 | H33 | 3.3° | 0.1° |
| C34 | C35 | N36 | H36A | 174.8° | 0.0° |
| C34 | C35 | N36 | H36B | 5.2° | 180.0° |
| C34 | C35 | N37 | H37 | 174.6° | 180.0° |
| C35 | C34 | C38 | H38 | 3.3° | 0.0° |
| N36 | C35 | C34 | C38 | 7.4° | 180.0° |
| C35 | N36 | H36A | H36B | 180.0° | 180.0° |
| N36 | C35 | N37 | H37 | 0.0° | 0.0° |
| N37 | C35 | C34 | C38 | 167.3° | 0.0° |
| N37 | C35 | N36 | H36A | 0.0° | 180.0° |
| N37 | C35 | N36 | H36B | 180.0° | 0.0° |
| C34 | C38 | C39 | H38 | 180.0° | 180.0° |
| C34 | C38 | C39 | N40 | 175.5° | 179.7° |
| C34 | C38 | C39 | C31 | 0.1° | 0.0° |
| C38 | C34 | C33 | H33 | 179.8° | 180.0° |
| C38 | C39 | N40 | C31 | 176.1° | 179.7° |
| C38 | C39 | N40 | C29 | 176.0° | 179.9° |
| C38 | C39 | N40 | H40 | 4.0° | 0.0° |
| C39 | N40 | C29 | H40 | 180.0° | 179.9° |
| N40 | C39 | C38 | H38 | 4.5° | 0.3° |
| C28 | C41 | C12 | H41 | 180.0° | 179.4° |
| C41 | C28 | C29 | N40 | 174.8° | 0.0° |
| O42 | C10 | N9 | H9 | 10.8° | 180.0° |
| O42 | C10 | C11 | H11B | 173.9° | 120.0° |
| O42 | C10 | C11 | H11A | 67.1° | 120.0° |
| C41 | C12 | C11 | H11B | 77.3° | 149.7° |
| C41 | C12 | C11 | H11A | 163.7° | 29.7° |
| C41 | C12 | C13 | H13 | 179.5° | 179.8° |
| C24 | C15 | C16 | H16 | 179.0° | 179.8° |
| C15 | C24 | C23 | H23 | 179.7° | 179.8° |
| C15 | C24 | O25 | H25 | 5.9° | 90.5° |
| C29 | N40 | C39 | C31 | 0.1° | 0.4° |
| C39 | C31 | C32 | H32 | 179.9° | 179.9° |
| C31 | C39 | C38 | H38 | 179.9° | 180.0° |
| C31 | C39 | N40 | H40 | 179.9° | 179.7° |
| H4A | C4 | C5 | H5 | 36.1° | 65.0° |
| H4B | C4 | C5 | H5 | 80.8° | 175.0° |
| H5 | C5 | N9 | H9 | 152.2° | 145.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H32 | C32 | C33 | H33 | 0.1° | 0.0° |
