XSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | C31 | sing | 1.46Å | 1.47Å | |
| N1 | C35 | sing | 1.45Å | 1.46Å | |
| C2 | O3 | doub | 1.22Å | 1.26Å | |
| C2 | N4 | sing | 1.35Å | 1.38Å | |
| N4 | C5 | sing | 1.47Å | 1.49Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.30Å | 1.35Å | |
| C6 | C11 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C7 | C9 | sing | 1.51Å | 1.47Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.47Å | 1.52Å | |
| N10 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | O13 | doub | 1.21Å | 1.20Å | |
| C12 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.34Å | |
| C16 | N25 | doub | 1.32Å | 1.30Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | O22 | sing | 1.43Å | 1.40Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| N25 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.49Å | |
| C26 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.51Å | 1.46Å | |
| C32 | N33 | sing | 1.38Å | 1.36Å | |
| C32 | N38 | doub | 1.29Å | 1.30Å | |
| N33 | C34 | sing | 1.46Å | 1.50Å | |
| N33 | C36 | sing | 1.35Å | 1.48Å | |
| C34 | C35 | sing | 1.52Å | 1.57Å | |
| C36 | N37 | sing | 1.35Å | 1.30Å | |
| C36 | O39 | doub | 1.22Å | 1.22Å | |
| N37 | N38 | sing | 1.40Å | 1.42Å | |
| C11 | H46 | sing | 1.09Å | 1.10Å | |
| C11 | H47 | sing | 1.09Å | 1.10Å | |
| C15 | H48 | sing | 1.08Å | 1.08Å | |
| C18 | H50 | sing | 1.09Å | 1.10Å | |
| C18 | H49 | sing | 1.09Å | 1.10Å | |
| C19 | H51 | sing | 1.09Å | 1.10Å | |
| C20 | H53 | sing | 1.09Å | 1.10Å | |
| C20 | H52 | sing | 1.09Å | 1.10Å | |
| C21 | H54 | sing | 1.09Å | 1.10Å | |
| C21 | H55 | sing | 1.09Å | 1.10Å | |
| C23 | H57 | sing | 1.09Å | 1.10Å | |
| C23 | H56 | sing | 1.09Å | 1.10Å | |
| C24 | H59 | sing | 1.09Å | 1.10Å | |
| C24 | H58 | sing | 1.09Å | 1.10Å | |
| C27 | H60 | sing | 1.09Å | 1.10Å | |
| C28 | H62 | sing | 1.09Å | 1.10Å | |
| C28 | H61 | sing | 1.09Å | 1.10Å | |
| C5 | H40 | sing | 1.09Å | 1.10Å | |
| C5 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H43 | sing | 1.09Å | 1.10Å | |
| C8 | H42 | sing | 1.09Å | 1.10Å | |
| C9 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H64 | sing | 1.09Å | 1.10Å | |
| C29 | H63 | sing | 1.09Å | 1.10Å | |
| C30 | H65 | sing | 1.08Å | 1.08Å | |
| C31 | H66 | sing | 1.09Å | 1.10Å | |
| C31 | H67 | sing | 1.09Å | 1.10Å | |
| C34 | H68 | sing | 1.09Å | 1.10Å | |
| C34 | H69 | sing | 1.09Å | 1.10Å | |
| C35 | H71 | sing | 1.09Å | 1.10Å | |
| C35 | H70 | sing | 1.09Å | 1.10Å | |
| N37 | H72 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C31 | 122.7° | 118.9° |
| C2 | N1 | C35 | 116.9° | 118.9° |
| N1 | C2 | O3 | 119.1° | 120.0° |
| N1 | C2 | N4 | 120.5° | 120.0° |
| C31 | N1 | C35 | 112.1° | 122.2° |
| N1 | C31 | C32 | 112.1° | 108.4° |
| N1 | C31 | H66 | 108.8° | 109.7° |
| N1 | C31 | H67 | 108.8° | 109.7° |
| N1 | C35 | C34 | 110.8° | 112.9° |
| N1 | C35 | H71 | 109.1° | 108.9° |
| N1 | C35 | H70 | 109.2° | 108.9° |
| O3 | C2 | N4 | 120.3° | 120.0° |
| C2 | N4 | C5 | 118.5° | 127.3° |
| C2 | N4 | C8 | 125.3° | 127.3° |
| C5 | N4 | C8 | 114.3° | 105.5° |
| N4 | C5 | C6 | 98.7° | 107.3° |
| N4 | C5 | H40 | 112.1° | 109.9° |
| N4 | C5 | H41 | 112.1° | 109.9° |
| N4 | C8 | C7 | 101.9° | 107.3° |
| N4 | C8 | H43 | 111.3° | 109.9° |
| N4 | C8 | H42 | 111.3° | 109.8° |
| C5 | C6 | C7 | 112.8° | 110.0° |
| C5 | C6 | C11 | 136.9° | 140.0° |
| C6 | C5 | H40 | 112.1° | 109.9° |
| C6 | C5 | H41 | 112.1° | 109.9° |
| C7 | C6 | C11 | 110.2° | 110.0° |
| C6 | C7 | C8 | 112.2° | 110.0° |
| C6 | C7 | C9 | 114.8° | 110.0° |
| C6 | C11 | N10 | 99.1° | 107.4° |
| C6 | C11 | H46 | 112.0° | 109.9° |
| C6 | C11 | H47 | 112.0° | 109.9° |
| C8 | C7 | C9 | 132.9° | 140.0° |
| C7 | C8 | H43 | 111.3° | 109.9° |
| C7 | C8 | H42 | 111.3° | 109.9° |
| C7 | C9 | N10 | 99.1° | 107.3° |
| C7 | C9 | H45 | 112.0° | 109.9° |
| C7 | C9 | H44 | 112.0° | 109.9° |
| C9 | N10 | C11 | 111.9° | 105.3° |
| C9 | N10 | C12 | 120.4° | 127.2° |
| N10 | C9 | H45 | 112.0° | 109.8° |
| N10 | C9 | H44 | 112.0° | 110.0° |
| C11 | N10 | C12 | 123.9° | 127.4° |
| N10 | C11 | H46 | 112.0° | 109.8° |
| N10 | C11 | H47 | 112.0° | 109.9° |
| N10 | C12 | O13 | 120.1° | 120.0° |
| N10 | C12 | C14 | 119.4° | 120.0° |
| O13 | C12 | C14 | 120.4° | 120.0° |
| C12 | C14 | C15 | 122.6° | 120.8° |
| C12 | C14 | C30 | 116.2° | 120.9° |
| C15 | C14 | C30 | 121.2° | 118.3° |
| C14 | C15 | C16 | 115.4° | 118.9° |
| C14 | C15 | H48 | 122.3° | 120.5° |
| C14 | C30 | C26 | 118.0° | 119.1° |
| C14 | C30 | H65 | 121.0° | 120.5° |
| C15 | C16 | O17 | 116.1° | 119.6° |
| C15 | C16 | N25 | 124.8° | 120.8° |
| C16 | C15 | H48 | 122.3° | 120.5° |
| O17 | C16 | N25 | 119.1° | 119.6° |
| C16 | O17 | C18 | 117.4° | 117.0° |
| C16 | N25 | C26 | 118.6° | 121.9° |
| O17 | C18 | C19 | 106.4° | 109.4° |
| O17 | C18 | H50 | 110.3° | 109.4° |
| O17 | C18 | H49 | 110.3° | 109.5° |
| C18 | C19 | C20 | 107.3° | 109.5° |
| C18 | C19 | C24 | 112.2° | 109.6° |
| C19 | C18 | H50 | 110.2° | 109.4° |
| C19 | C18 | H49 | 110.2° | 109.5° |
| C18 | C19 | H51 | 109.2° | 109.5° |
| C20 | C19 | C24 | 109.4° | 109.1° |
| C19 | C20 | C21 | 110.6° | 109.2° |
| C20 | C19 | H51 | 109.5° | 109.5° |
| C19 | C20 | H53 | 109.2° | 109.5° |
| C19 | C20 | H52 | 109.2° | 109.5° |
| C19 | C24 | C23 | 110.1° | 109.2° |
| C24 | C19 | H51 | 109.3° | 109.6° |
| C19 | C24 | H59 | 109.3° | 109.5° |
| C19 | C24 | H58 | 109.3° | 109.5° |
| C20 | C21 | O22 | 113.8° | 109.4° |
| C21 | C20 | H53 | 109.2° | 109.5° |
| C21 | C20 | H52 | 109.2° | 109.5° |
| C20 | C21 | H54 | 108.4° | 109.5° |
| C20 | C21 | H55 | 108.4° | 109.5° |
| C21 | O22 | C23 | 112.4° | 114.1° |
| O22 | C21 | H54 | 108.4° | 109.5° |
| O22 | C21 | H55 | 108.4° | 109.5° |
| O22 | C23 | C24 | 109.2° | 109.4° |
| O22 | C23 | H57 | 109.5° | 109.4° |
| O22 | C23 | H56 | 109.5° | 109.5° |
| C24 | C23 | H57 | 109.5° | 109.5° |
| C24 | C23 | H56 | 109.6° | 109.5° |
| C23 | C24 | H59 | 109.3° | 109.5° |
| C23 | C24 | H58 | 109.3° | 109.5° |
| N25 | C26 | C27 | 114.7° | 119.5° |
| N25 | C26 | C30 | 122.0° | 121.0° |
| C27 | C26 | C30 | 123.2° | 119.5° |
| C26 | C27 | C28 | 119.6° | 117.5° |
| C26 | C27 | C29 | 120.2° | 117.5° |
| C26 | C27 | H60 | 115.6° | 115.6° |
| C26 | C30 | H65 | 121.0° | 120.4° |
| C28 | C27 | C29 | 59.9° | 60.0° |
| C27 | C28 | C29 | 60.5° | 60.0° |
| C28 | C27 | H60 | 115.2° | 117.5° |
| C27 | C28 | H62 | 119.9° | 117.4° |
| C27 | C28 | H61 | 119.9° | 117.5° |
| C27 | C29 | C28 | 59.6° | 60.0° |
| C29 | C27 | H60 | 115.0° | 117.5° |
| C27 | C29 | H64 | 120.0° | 117.5° |
| C27 | C29 | H63 | 120.1° | 117.5° |
| C29 | C28 | H62 | 119.9° | 117.5° |
| C29 | C28 | H61 | 119.9° | 117.5° |
| C28 | C29 | H64 | 120.0° | 117.5° |
| C28 | C29 | H63 | 120.1° | 117.5° |
| C31 | C32 | N33 | 121.8° | 123.5° |
| C31 | C32 | N38 | 127.0° | 127.6° |
| C32 | C31 | H66 | 108.8° | 109.7° |
| C32 | C31 | H67 | 108.8° | 109.6° |
| N33 | C32 | N38 | 110.8° | 109.0° |
| C32 | N33 | C34 | 118.8° | 124.8° |
| C32 | N33 | C36 | 107.0° | 108.1° |
| C32 | N38 | N37 | 106.2° | 108.1° |
| C34 | N33 | C36 | 128.2° | 127.1° |
| N33 | C34 | C35 | 109.0° | 111.1° |
| N33 | C34 | H68 | 109.6° | 109.1° |
| N33 | C34 | H69 | 109.6° | 109.1° |
| N33 | C36 | N37 | 103.3° | 107.4° |
| N33 | C36 | O39 | 130.4° | 126.3° |
| C35 | C34 | H68 | 109.6° | 109.3° |
| C35 | C34 | H69 | 109.6° | 109.0° |
| C34 | C35 | H71 | 109.2° | 108.7° |
| C34 | C35 | H70 | 109.1° | 108.6° |
| N37 | C36 | O39 | 126.3° | 126.3° |
| C36 | N37 | N38 | 112.6° | 107.4° |
| C36 | N37 | H72 | 123.7° | 126.3° |
| N38 | N37 | H72 | 123.7° | 126.3° |
| H46 | C11 | H47 | 109.5° | 109.9° |
| H50 | C18 | H49 | 109.5° | 109.5° |
| H53 | C20 | H52 | 109.5° | 109.6° |
| H54 | C21 | H55 | 109.5° | 109.4° |
| H57 | C23 | H56 | 109.5° | 109.5° |
| H59 | C24 | H58 | 109.5° | 109.6° |
| H62 | C28 | H61 | 109.5° | 115.6° |
| H40 | C5 | H41 | 109.5° | 110.0° |
| H43 | C8 | H42 | 109.5° | 110.0° |
| H45 | C9 | H44 | 109.5° | 110.0° |
| H64 | C29 | H63 | 109.5° | 115.5° |
| H66 | C31 | H67 | 109.5° | 109.7° |
| H68 | C34 | H69 | 109.4° | 109.1° |
| H71 | C35 | H70 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C31 | C35 | 147.3° | 179.8° |
| N1 | C2 | O3 | N4 | 179.1° | 179.9° |
| N1 | C2 | N4 | C5 | 162.3° | 176.0° |
| N1 | C2 | N4 | C8 | 34.8° | 3.9° |
| C2 | N1 | C31 | C32 | 163.2° | 145.0° |
| C2 | N1 | C35 | C34 | 151.4° | 128.8° |
| C2 | N1 | C31 | H66 | 42.8° | 95.3° |
| C2 | N1 | C31 | H67 | 76.3° | 25.3° |
| C2 | N1 | C35 | H71 | 88.4° | 7.9° |
| C2 | N1 | C35 | H70 | 31.2° | 110.4° |
| C31 | N1 | C2 | O3 | 159.4° | 177.3° |
| C31 | N1 | C2 | N4 | 19.7° | 2.7° |
| N1 | C31 | C32 | H66 | 120.4° | 119.8° |
| N1 | C31 | C32 | H67 | 120.4° | 119.7° |
| N1 | C31 | C32 | N33 | 35.7° | 10.2° |
| N1 | C31 | C32 | N38 | 151.5° | 170.1° |
| C31 | N1 | C35 | C34 | 59.3° | 50.9° |
| N1 | C31 | H66 | H67 | 118.7° | 120.6° |
| C31 | N1 | C35 | H71 | 60.9° | 171.8° |
| C31 | N1 | C35 | H70 | 179.5° | 69.8° |
| C35 | N1 | C2 | O3 | 54.8° | 2.9° |
| C35 | N1 | C2 | N4 | 126.2° | 177.1° |
| C35 | N1 | C31 | C32 | 49.5° | 34.8° |
| N1 | C35 | C34 | N33 | 51.2° | 37.5° |
| N1 | C35 | C34 | H71 | 120.2° | 121.0° |
| N1 | C35 | C34 | H70 | 120.2° | 120.9° |
| C35 | N1 | C31 | H66 | 169.9° | 85.0° |
| C35 | N1 | C31 | H67 | 70.9° | 154.5° |
| N1 | C35 | C34 | H68 | 68.7° | 157.9° |
| N1 | C35 | C34 | H69 | 171.2° | 82.9° |
| N1 | C35 | H71 | H70 | 119.4° | 118.5° |
| O3 | C2 | N4 | C5 | 16.8° | 4.0° |
| O3 | C2 | N4 | C8 | 146.2° | 176.0° |
| C2 | N4 | C5 | C8 | 164.8° | 180.0° |
| C2 | N4 | C5 | C6 | 165.6° | 180.0° |
| C2 | N4 | C8 | C7 | 163.7° | 180.0° |
| C2 | N4 | C5 | H40 | 76.2° | 60.5° |
| C2 | N4 | C5 | H41 | 47.4° | 60.6° |
| C2 | N4 | C8 | H43 | 44.9° | 60.6° |
| C2 | N4 | C8 | H42 | 77.6° | 60.6° |
| N4 | C5 | C6 | H40 | 118.2° | 119.4° |
| N4 | C5 | C6 | H41 | 118.2° | 119.4° |
| N4 | C5 | C6 | C7 | 1.4° | 0.0° |
| N4 | C5 | C6 | C11 | 173.9° | 179.9° |
| C5 | N4 | C8 | C7 | 0.1° | 0.0° |
| N4 | C5 | H40 | H41 | 125.0° | 121.1° |
| C5 | N4 | C8 | H43 | 118.7° | 119.5° |
| C5 | N4 | C8 | H42 | 118.8° | 119.4° |
| C8 | N4 | C5 | C6 | 0.8° | 0.0° |
| N4 | C8 | C7 | C6 | 0.8° | 0.0° |
| N4 | C8 | C7 | H43 | 118.8° | 119.5° |
| N4 | C8 | C7 | H42 | 118.8° | 119.4° |
| N4 | C8 | C7 | C9 | 179.8° | 180.0° |
| C8 | N4 | C5 | H40 | 119.0° | 119.4° |
| C8 | N4 | C5 | H41 | 117.4° | 119.4° |
| N4 | C8 | H43 | H42 | 123.5° | 121.0° |
| C5 | C6 | C7 | C11 | 176.5° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.0° |
| C5 | C6 | C7 | C9 | 179.0° | 180.0° |
| C5 | C6 | C11 | N10 | 168.9° | 179.9° |
| C5 | C6 | C11 | H46 | 72.8° | 60.7° |
| C5 | C6 | C11 | H47 | 50.7° | 60.4° |
| C6 | C5 | H40 | H41 | 125.0° | 121.1° |
| C6 | C7 | C8 | C9 | 179.4° | 179.9° |
| C6 | C7 | C9 | N10 | 9.5° | 0.1° |
| C7 | C6 | C11 | N10 | 15.7° | 0.1° |
| C7 | C6 | C11 | H46 | 102.6° | 119.4° |
| C7 | C6 | C11 | H47 | 134.0° | 119.6° |
| C7 | C6 | C5 | H40 | 119.6° | 119.4° |
| C7 | C6 | C5 | H41 | 116.9° | 119.4° |
| C6 | C7 | C8 | H43 | 119.7° | 119.4° |
| C6 | C7 | C8 | H42 | 117.9° | 119.4° |
| C6 | C7 | C9 | H45 | 127.8° | 119.4° |
| C6 | C7 | C9 | H44 | 108.8° | 119.4° |
| C11 | C6 | C7 | C8 | 175.1° | 179.9° |
| C11 | C6 | C7 | C9 | 4.4° | 0.0° |
| C6 | C11 | N10 | C9 | 22.5° | 0.1° |
| C6 | C11 | N10 | H46 | 118.3° | 119.5° |
| C6 | C11 | N10 | H47 | 118.3° | 119.5° |
| C6 | C11 | N10 | C12 | 179.5° | 179.9° |
| C6 | C11 | H46 | H47 | 124.8° | 121.1° |
| C11 | C6 | C5 | H40 | 55.7° | 60.6° |
| C11 | C6 | C5 | H41 | 67.9° | 60.5° |
| C8 | C7 | C9 | N10 | 171.1° | 179.8° |
| C7 | C8 | H43 | H42 | 123.5° | 121.1° |
| C8 | C7 | C9 | H45 | 52.9° | 60.5° |
| C8 | C7 | C9 | H44 | 70.6° | 60.6° |
| C7 | C9 | N10 | H45 | 118.3° | 119.4° |
| C7 | C9 | N10 | H44 | 118.3° | 119.5° |
| C7 | C9 | N10 | C11 | 20.0° | 0.1° |
| C7 | C9 | N10 | C12 | 178.9° | 179.9° |
| C9 | C7 | C8 | H43 | 60.9° | 60.5° |
| C9 | C7 | C8 | H42 | 61.5° | 60.7° |
| C7 | C9 | H45 | H44 | 124.9° | 121.0° |
| C9 | N10 | C11 | C12 | 158.0° | 179.8° |
| C9 | N10 | C12 | O13 | 158.8° | 5.1° |
| C9 | N10 | C12 | C14 | 23.3° | 174.9° |
| C9 | N10 | C11 | H46 | 95.8° | 119.4° |
| C9 | N10 | C11 | H47 | 140.8° | 119.7° |
| N10 | C9 | H45 | H44 | 124.8° | 121.2° |
| C11 | N10 | C12 | O13 | 2.6° | 174.7° |
| C11 | N10 | C12 | C14 | 179.6° | 5.4° |
| N10 | C11 | H46 | H47 | 124.8° | 121.0° |
| C11 | N10 | C9 | H45 | 138.3° | 119.5° |
| C11 | N10 | C9 | H44 | 98.3° | 119.3° |
| N10 | C12 | O13 | C14 | 177.8° | 179.9° |
| N10 | C12 | C14 | C15 | 125.6° | 6.8° |
| N10 | C12 | C14 | C30 | 58.3° | 173.3° |
| C12 | N10 | C11 | H46 | 62.2° | 60.4° |
| C12 | N10 | C11 | H47 | 61.2° | 60.5° |
| C12 | N10 | C9 | H45 | 62.8° | 60.7° |
| C12 | N10 | C9 | H44 | 60.6° | 60.5° |
| O13 | C12 | C14 | C15 | 56.6° | 173.3° |
| O13 | C12 | C14 | C30 | 119.5° | 6.6° |
| C12 | C14 | C15 | C30 | 175.9° | 179.9° |
| C12 | C14 | C15 | C16 | 177.2° | 180.0° |
| C12 | C14 | C30 | C26 | 177.0° | 179.5° |
| C12 | C14 | C15 | H48 | 2.8° | 0.4° |
| C12 | C14 | C30 | H65 | 3.0° | 0.2° |
| C14 | C15 | C16 | H48 | 180.0° | 179.6° |
| C14 | C15 | C16 | O17 | 176.7° | 179.7° |
| C14 | C15 | C16 | N25 | 1.1° | 0.4° |
| C15 | C14 | C30 | C26 | 0.9° | 0.4° |
| C15 | C14 | C30 | H65 | 179.2° | 179.7° |
| C30 | C14 | C15 | C16 | 1.3° | 0.1° |
| C14 | C30 | C26 | N25 | 0.1° | 0.7° |
| C14 | C30 | C26 | C27 | 179.3° | 180.0° |
| C14 | C30 | C26 | H65 | 180.0° | 179.3° |
| C30 | C14 | C15 | H48 | 178.7° | 179.7° |
| C15 | C16 | O17 | N25 | 178.0° | 179.9° |
| C15 | C16 | O17 | C18 | 178.5° | 180.0° |
| C15 | C16 | N25 | C26 | 0.4° | 0.1° |
| C16 | O17 | C18 | C19 | 176.3° | 180.0° |
| O17 | C16 | N25 | C26 | 177.4° | 180.0° |
| O17 | C16 | C15 | H48 | 3.2° | 0.1° |
| C16 | O17 | C18 | H50 | 64.2° | 60.1° |
| C16 | O17 | C18 | H49 | 56.8° | 60.0° |
| N25 | C16 | O17 | C18 | 3.5° | 0.1° |
| C16 | N25 | C26 | C27 | 179.2° | 179.7° |
| C16 | N25 | C26 | C30 | 0.2° | 0.4° |
| N25 | C16 | C15 | H48 | 178.9° | 180.0° |
| O17 | C18 | C19 | H50 | 119.5° | 119.9° |
| O17 | C18 | C19 | H49 | 119.5° | 120.0° |
| O17 | C18 | C19 | C20 | 166.5° | 175.0° |
| O17 | C18 | C19 | C24 | 73.4° | 65.4° |
| O17 | C18 | H50 | H49 | 121.4° | 120.0° |
| O17 | C18 | C19 | H51 | 47.9° | 54.9° |
| C18 | C19 | C20 | C24 | 121.9° | 120.0° |
| C18 | C19 | C20 | H51 | 118.4° | 120.1° |
| C18 | C19 | C24 | H51 | 121.3° | 120.2° |
| C18 | C19 | C20 | C21 | 171.3° | 176.9° |
| C18 | C19 | C24 | C23 | 175.4° | 176.9° |
| C19 | C18 | H50 | H49 | 121.4° | 120.0° |
| C18 | C19 | C20 | H53 | 68.5° | 63.2° |
| C18 | C19 | C20 | H52 | 51.2° | 57.0° |
| C18 | C19 | C24 | H59 | 55.3° | 57.0° |
| C18 | C19 | C24 | H58 | 64.5° | 63.2° |
| C20 | C19 | C24 | H51 | 119.9° | 119.8° |
| C19 | C20 | C21 | H53 | 120.2° | 120.0° |
| C19 | C20 | C21 | H52 | 120.2° | 119.9° |
| C19 | C20 | C21 | O22 | 50.5° | 57.5° |
| C20 | C19 | C24 | C23 | 56.5° | 56.9° |
| C20 | C19 | C18 | H50 | 46.9° | 65.1° |
| C20 | C19 | C18 | H49 | 74.0° | 54.9° |
| C19 | C20 | H53 | H52 | 119.5° | 120.1° |
| C19 | C20 | C21 | H54 | 70.1° | 62.4° |
| C19 | C20 | C21 | H55 | 171.1° | 177.6° |
| C20 | C19 | C24 | H59 | 63.6° | 62.9° |
| C20 | C19 | C24 | H58 | 176.6° | 176.8° |
| C24 | C19 | C20 | C21 | 49.5° | 56.9° |
| C19 | C24 | C23 | O22 | 61.4° | 57.6° |
| C19 | C24 | C23 | H59 | 120.1° | 119.8° |
| C19 | C24 | C23 | H58 | 120.1° | 119.9° |
| C24 | C19 | C18 | H50 | 167.0° | 54.5° |
| C24 | C19 | C18 | H49 | 46.1° | 174.6° |
| C24 | C19 | C20 | H53 | 169.6° | 176.9° |
| C24 | C19 | C20 | H52 | 70.7° | 63.0° |
| C19 | C24 | C23 | H57 | 58.5° | 177.5° |
| C19 | C24 | C23 | H56 | 178.6° | 62.4° |
| C19 | C24 | H59 | H58 | 119.7° | 120.2° |
| C20 | C21 | O22 | H54 | 120.6° | 120.0° |
| C20 | C21 | O22 | H55 | 120.6° | 120.1° |
| C20 | C21 | O22 | C23 | 56.5° | 61.1° |
| C21 | C20 | C19 | H51 | 70.2° | 63.0° |
| C21 | C20 | H53 | H52 | 119.5° | 120.1° |
| C20 | C21 | H54 | H55 | 118.0° | 120.1° |
| C21 | O22 | C23 | C24 | 61.6° | 61.2° |
| O22 | C21 | C20 | H53 | 170.7° | 177.5° |
| O22 | C21 | C20 | H52 | 69.6° | 62.3° |
| O22 | C21 | H54 | H55 | 118.0° | 120.0° |
| C21 | O22 | C23 | H57 | 58.4° | 178.9° |
| C21 | O22 | C23 | H56 | 178.5° | 58.9° |
| O22 | C23 | C24 | H57 | 120.0° | 119.9° |
| O22 | C23 | C24 | H56 | 119.9° | 120.1° |
| C23 | O22 | C21 | H54 | 64.2° | 58.8° |
| C23 | O22 | C21 | H55 | 177.1° | 178.8° |
| O22 | C23 | H57 | H56 | 120.1° | 120.0° |
| O22 | C23 | C24 | H59 | 58.7° | 62.2° |
| O22 | C23 | C24 | H58 | 178.5° | 177.5° |
| C23 | C24 | C19 | H51 | 63.3° | 62.9° |
| C24 | C23 | H57 | H56 | 120.1° | 120.1° |
| C23 | C24 | H59 | H58 | 119.7° | 120.2° |
| N25 | C26 | C27 | C30 | 179.3° | 179.3° |
| N25 | C26 | C27 | C28 | 30.4° | 94.3° |
| N25 | C26 | C27 | C29 | 39.9° | 162.9° |
| N25 | C26 | C27 | H60 | 175.0° | 51.4° |
| N25 | C26 | C30 | H65 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 109.8° | 107.5° |
| C26 | C27 | C28 | H60 | 144.7° | 145.1° |
| C26 | C27 | C29 | H60 | 145.3° | 145.0° |
| C26 | C27 | C28 | H62 | 140.6° | 145.0° |
| C26 | C27 | C28 | H61 | 0.2° | 0.1° |
| C26 | C27 | C29 | H64 | 0.5° | 0.0° |
| C26 | C27 | C29 | H63 | 141.8° | 145.0° |
| C27 | C26 | C30 | H65 | 0.7° | 0.7° |
| C30 | C26 | C27 | C28 | 150.2° | 85.0° |
| C30 | C26 | C27 | C29 | 139.4° | 16.4° |
| C30 | C26 | C27 | H60 | 5.7° | 129.3° |
| C28 | C27 | C29 | H60 | 105.9° | 107.5° |
| C27 | C28 | C29 | H62 | 109.6° | 107.4° |
| C27 | C28 | C29 | H61 | 109.6° | 107.5° |
| C27 | C28 | H62 | H61 | 144.5° | 145.6° |
| C28 | C27 | C29 | H64 | 109.3° | 107.4° |
| C28 | C27 | C29 | H63 | 109.4° | 107.5° |
| C27 | C29 | H64 | H63 | 145.0° | 145.7° |
| C29 | C28 | H62 | H61 | 144.5° | 145.8° |
| C28 | C29 | H64 | H63 | 145.0° | 145.7° |
| C31 | C32 | N33 | N38 | 173.8° | 179.8° |
| C31 | C32 | N33 | C34 | 31.7° | 3.9° |
| C31 | C32 | N33 | C36 | 173.3° | 177.5° |
| C31 | C32 | N38 | N37 | 173.1° | 178.7° |
| C32 | C31 | H66 | H67 | 118.8° | 120.4° |
| C32 | N33 | C34 | C36 | 149.1° | 178.4° |
| C32 | N33 | C34 | C35 | 37.5° | 17.3° |
| C32 | N33 | C36 | N37 | 0.5° | 2.5° |
| C32 | N33 | C36 | O39 | 176.7° | 177.4° |
| N33 | C32 | N38 | N37 | 0.4° | 1.1° |
| N33 | C32 | C31 | H66 | 156.1° | 109.6° |
| N33 | C32 | C31 | H67 | 84.7° | 129.9° |
| C32 | N33 | C34 | H68 | 82.4° | 137.9° |
| C32 | N33 | C34 | H69 | 157.5° | 102.9° |
| N38 | C32 | N33 | C34 | 154.5° | 176.4° |
| N38 | C32 | N33 | C36 | 0.5° | 2.3° |
| C32 | N38 | N37 | C36 | 0.0° | 0.5° |
| N38 | C32 | C31 | H66 | 31.1° | 70.1° |
| N38 | C32 | C31 | H67 | 88.1° | 50.3° |
| C32 | N38 | N37 | H72 | 179.9° | 179.5° |
| N33 | C34 | C35 | H68 | 119.9° | 120.5° |
| N33 | C34 | C35 | H69 | 120.0° | 120.3° |
| C34 | N33 | C36 | N37 | 151.4° | 176.1° |
| C34 | N33 | C36 | O39 | 31.5° | 4.0° |
| N33 | C34 | H68 | H69 | 120.2° | 119.2° |
| N33 | C34 | C35 | H71 | 69.0° | 158.4° |
| N33 | C34 | C35 | H70 | 171.4° | 83.4° |
| C36 | N33 | C34 | C35 | 173.4° | 164.3° |
| N33 | C36 | N37 | O39 | 177.3° | 179.9° |
| N33 | C36 | N37 | N38 | 0.3° | 1.9° |
| C36 | N33 | C34 | H68 | 66.6° | 43.8° |
| C36 | N33 | C34 | H69 | 53.5° | 75.4° |
| N33 | C36 | N37 | H72 | 179.8° | 178.1° |
| C35 | C34 | H68 | H69 | 120.2° | 119.2° |
| C34 | C35 | H71 | H70 | 119.4° | 118.1° |
| C36 | N37 | N38 | H72 | 180.0° | 179.9° |
| O39 | C36 | N37 | N38 | 177.0° | 178.0° |
| O39 | C36 | N37 | H72 | 3.0° | 2.0° |
| H50 | C18 | C19 | H51 | 71.7° | 174.8° |
| H49 | C18 | C19 | H51 | 167.4° | 65.2° |
| H51 | C19 | C20 | H53 | 49.9° | 56.9° |
| H51 | C19 | C20 | H52 | 169.6° | 177.1° |
| H51 | C19 | C24 | H59 | 176.6° | 177.2° |
| H51 | C19 | C24 | H58 | 56.8° | 57.0° |
| H53 | C20 | C21 | H54 | 50.0° | 57.5° |
| H53 | C20 | C21 | H55 | 68.7° | 62.5° |
| H52 | C20 | C21 | H54 | 169.7° | 177.7° |
| H52 | C20 | C21 | H55 | 51.0° | 57.7° |
| H57 | C23 | C24 | H59 | 178.6° | 57.7° |
| H57 | C23 | C24 | H58 | 61.6° | 62.6° |
| H56 | C23 | C24 | H59 | 61.3° | 177.7° |
| H56 | C23 | C24 | H58 | 58.5° | 57.5° |
| H60 | C27 | C28 | H62 | 4.1° | 0.0° |
| H60 | C27 | C28 | H61 | 144.9° | 145.0° |
| H60 | C27 | C29 | H64 | 144.8° | 145.0° |
| H60 | C27 | C29 | H63 | 3.5° | 0.0° |
| H62 | C28 | C29 | H64 | 141.0° | 145.0° |
| H62 | C28 | C29 | H63 | 0.2° | 0.1° |
| H61 | C28 | C29 | H64 | 0.2° | 0.1° |
| H61 | C28 | C29 | H63 | 141.0° | 145.1° |
| H68 | C34 | C35 | H71 | 171.1° | 81.1° |
| H68 | C34 | C35 | H70 | 51.5° | 37.0° |
| H69 | C34 | C35 | H71 | 51.0° | 38.1° |
| H69 | C34 | C35 | H70 | 68.6° | 156.2° |
