IBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | N3 | sing | 1.47Å | 1.49Å | |
| C2 | N4 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N3 | sing | 1.47Å | 1.49Å | |
| C6 | N4 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.55Å | |
| C15 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | O37 | sing | 1.36Å | 1.37Å | |
| C16 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C39 | sing | 1.48Å | 1.52Å | |
| C21 | C31 | sing | 1.53Å | 1.56Å | |
| C21 | N23 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| N22 | C24 | sing | 1.40Å | 1.44Å | |
| N22 | C36 | sing | 1.47Å | 1.48Å | |
| N22 | C20 | sing | 1.35Å | 1.39Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C33 | N23 | sing | 1.47Å | 1.51Å | |
| C38 | O37 | sing | 1.43Å | 1.42Å | |
| C39 | O40 | doub | 1.22Å | 1.20Å | |
| C39 | N41 | sing | 1.35Å | 1.40Å | |
| C14 | N19 | sing | 1.39Å | 1.43Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C26 | sing | 1.39Å | 1.42Å | |
| C26 | N27 | doub | 1.33Å | 1.38Å | Aromatic |
| C26 | N28 | sing | 1.32Å | 1.37Å | Aromatic |
| N27 | C25 | sing | 1.33Å | 1.38Å | Aromatic |
| C25 | N23 | sing | 1.38Å | 1.44Å | |
| N28 | C29 | doub | 1.33Å | 1.38Å | Aromatic |
| C20 | O30 | doub | 1.21Å | 1.22Å | |
| N41 | C9 | sing | 1.47Å | 1.50Å | |
| C10 | N3 | sing | 1.47Å | 1.51Å | |
| N4 | C42 | sing | 1.47Å | 1.47Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C43 | C45 | sing | 1.53Å | 1.51Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| C45 | C44 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 111.9° | 109.4° |
| C1 | C2 | N4 | 112.5° | 109.4° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C2 | C1 | H1A | 108.1° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.6° |
| C1 | C2 | H2A | 107.8° | 109.5° |
| C1 | N3 | C5 | 106.9° | 110.8° |
| C1 | N3 | C10 | 115.9° | 111.0° |
| N3 | C1 | H1 | 108.7° | 109.5° |
| N3 | C1 | H1A | 108.1° | 109.5° |
| C2 | N4 | C6 | 110.6° | 110.8° |
| C2 | N4 | C42 | 113.1° | 111.0° |
| N4 | C2 | H2 | 108.5° | 109.5° |
| N4 | C2 | H2A | 107.8° | 109.4° |
| C6 | C5 | N3 | 112.2° | 109.4° |
| C5 | C6 | N4 | 112.3° | 109.4° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C6 | C5 | H5A | 108.0° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H6A | 107.9° | 109.5° |
| C5 | N3 | C10 | 114.1° | 111.0° |
| N3 | C5 | H5 | 108.6° | 109.5° |
| N3 | C5 | H5A | 107.9° | 109.5° |
| C6 | N4 | C42 | 112.2° | 111.0° |
| N4 | C6 | H6 | 108.6° | 109.5° |
| N4 | C6 | H6A | 107.9° | 109.5° |
| C8 | C7 | C9 | 113.9° | 109.5° |
| C7 | C8 | C10 | 116.2° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.5° |
| C8 | C7 | H7A | 107.0° | 109.5° |
| C7 | C8 | H8 | 107.3° | 109.5° |
| C7 | C8 | H8A | 105.8° | 109.5° |
| C7 | C9 | C11 | 105.2° | 109.5° |
| C7 | C9 | N41 | 108.7° | 109.5° |
| C9 | C7 | H7 | 108.0° | 109.5° |
| C9 | C7 | H7A | 107.1° | 109.5° |
| C7 | C9 | H9 | 114.0° | 109.5° |
| C8 | C10 | C12 | 108.2° | 109.5° |
| C8 | C10 | N3 | 111.9° | 109.5° |
| C10 | C8 | H8 | 107.3° | 109.5° |
| C10 | C8 | H8A | 105.8° | 109.5° |
| C8 | C10 | H10 | 109.1° | 109.5° |
| C12 | C11 | C9 | 113.5° | 109.5° |
| C11 | C12 | C10 | 115.0° | 109.5° |
| C12 | C11 | H11 | 108.2° | 109.5° |
| C12 | C11 | H11A | 107.3° | 109.4° |
| C11 | C12 | H12 | 107.7° | 109.5° |
| C11 | C12 | H12A | 106.4° | 109.4° |
| C11 | C9 | N41 | 113.2° | 109.4° |
| C9 | C11 | H11 | 108.1° | 109.5° |
| C9 | C11 | H11A | 107.2° | 109.5° |
| C11 | C9 | H9 | 109.6° | 109.5° |
| C12 | C10 | N3 | 110.7° | 109.5° |
| C10 | C12 | H12 | 107.7° | 109.5° |
| C10 | C12 | H12A | 106.4° | 109.5° |
| C12 | C10 | H10 | 110.4° | 109.4° |
| C17 | C15 | C13 | 121.5° | 120.0° |
| C15 | C17 | C18 | 117.7° | 119.9° |
| C15 | C17 | C39 | 121.7° | 120.0° |
| C17 | C15 | H15 | 119.3° | 120.0° |
| C15 | C13 | C14 | 120.0° | 120.1° |
| C13 | C15 | H15 | 119.3° | 120.0° |
| C15 | C13 | H13 | 120.0° | 119.9° |
| C18 | C16 | O37 | 122.9° | 120.0° |
| C18 | C16 | C14 | 120.9° | 120.0° |
| C16 | C18 | C17 | 120.9° | 119.9° |
| C16 | C18 | H18 | 119.5° | 120.1° |
| O37 | C16 | C14 | 116.3° | 120.0° |
| C16 | O37 | C38 | 123.9° | 117.0° |
| C16 | C14 | N19 | 114.9° | 119.9° |
| C16 | C14 | C13 | 118.9° | 120.1° |
| C18 | C17 | C39 | 120.6° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.1° |
| C17 | C39 | O40 | 117.9° | 120.0° |
| C17 | C39 | N41 | 122.9° | 120.0° |
| C31 | C21 | N23 | 105.9° | 109.3° |
| C31 | C21 | C20 | 100.5° | 109.4° |
| C21 | C31 | C32 | 114.8° | 109.5° |
| C31 | C21 | H21 | 119.7° | 109.4° |
| C21 | C31 | H31 | 107.8° | 109.5° |
| C21 | C31 | H31A | 106.5° | 109.5° |
| N23 | C21 | C20 | 116.2° | 110.3° |
| C21 | N23 | C33 | 108.5° | 111.0° |
| C21 | N23 | C25 | 120.2° | 112.3° |
| N23 | C21 | H21 | 105.0° | 109.3° |
| C21 | C20 | N22 | 120.8° | 119.4° |
| C21 | C20 | O30 | 116.9° | 120.3° |
| C20 | C21 | H21 | 110.1° | 109.2° |
| C24 | N22 | C36 | 121.8° | 120.7° |
| C24 | N22 | C20 | 120.7° | 118.6° |
| N22 | C24 | C25 | 121.2° | 119.9° |
| N22 | C24 | C29 | 119.6° | 121.1° |
| C36 | N22 | C20 | 117.5° | 120.8° |
| N22 | C36 | H36 | 109.5° | 109.4° |
| N22 | C36 | H36A | 109.5° | 109.4° |
| N22 | C36 | H36B | 109.4° | 109.5° |
| N22 | C20 | O30 | 122.2° | 120.3° |
| C25 | C24 | C29 | 119.3° | 118.9° |
| C24 | C25 | N27 | 118.0° | 118.9° |
| C24 | C25 | N23 | 120.4° | 120.6° |
| C24 | C29 | N28 | 121.9° | 118.8° |
| C24 | C29 | H29 | 119.0° | 120.6° |
| C32 | C31 | H31 | 107.7° | 109.4° |
| C32 | C31 | H31A | 106.5° | 109.5° |
| C31 | C32 | H32 | 109.5° | 109.5° |
| C31 | C32 | H32A | 109.5° | 109.5° |
| C31 | C32 | H32B | 109.5° | 109.5° |
| C34 | C33 | C35 | 111.7° | 109.5° |
| C34 | C33 | N23 | 113.1° | 109.5° |
| C34 | C33 | H33 | 107.4° | 109.5° |
| C33 | C34 | H34 | 109.5° | 109.5° |
| C33 | C34 | H34A | 109.4° | 109.5° |
| C33 | C34 | H34B | 109.4° | 109.4° |
| C35 | C33 | N23 | 114.9° | 109.5° |
| C35 | C33 | H33 | 105.2° | 109.4° |
| C33 | C35 | H35 | 109.5° | 109.4° |
| C33 | C35 | H35A | 109.4° | 109.5° |
| C33 | C35 | H35B | 109.4° | 109.5° |
| C33 | N23 | C25 | 130.8° | 111.0° |
| N23 | C33 | H33 | 103.6° | 109.5° |
| O37 | C38 | H38 | 109.5° | 109.5° |
| O37 | C38 | H38A | 109.5° | 109.4° |
| O37 | C38 | H38B | 109.5° | 109.4° |
| O40 | C39 | N41 | 119.3° | 120.0° |
| C39 | N41 | C9 | 129.7° | 120.0° |
| C39 | N41 | HN41 | 115.1° | 120.0° |
| N19 | C14 | C13 | 126.1° | 119.9° |
| C14 | N19 | C26 | 130.0° | 120.0° |
| C14 | N19 | HN19 | 115.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| N19 | C26 | N27 | 120.9° | 119.0° |
| N19 | C26 | N28 | 119.5° | 119.0° |
| C26 | N19 | HN19 | 115.0° | 120.1° |
| N27 | C26 | N28 | 119.6° | 122.0° |
| C26 | N27 | C25 | 122.2° | 120.4° |
| C26 | N28 | C29 | 119.0° | 121.0° |
| N27 | C25 | N23 | 121.6° | 120.6° |
| N28 | C29 | H29 | 119.1° | 120.6° |
| C9 | N41 | HN41 | 115.2° | 120.0° |
| N41 | C9 | H9 | 106.2° | 109.5° |
| N3 | C10 | H10 | 106.5° | 109.5° |
| N4 | C42 | C43 | 114.4° | 109.5° |
| N4 | C42 | H42 | 107.8° | 109.5° |
| N4 | C42 | H42A | 106.7° | 109.5° |
| C42 | C43 | C45 | 126.6° | 117.5° |
| C42 | C43 | C44 | 116.3° | 117.5° |
| C43 | C42 | H42 | 107.9° | 109.5° |
| C43 | C42 | H42A | 106.7° | 109.4° |
| C42 | C43 | H43 | 88.4° | 115.5° |
| C45 | C43 | C44 | 58.3° | 60.0° |
| C43 | C45 | C44 | 62.1° | 60.0° |
| C45 | C43 | H43 | 131.4° | 117.5° |
| C43 | C45 | H45 | 129.7° | 117.5° |
| C43 | C45 | H45A | 134.9° | 117.5° |
| C43 | C44 | C45 | 59.6° | 60.0° |
| C44 | C43 | H43 | 140.4° | 117.5° |
| C43 | C44 | H44 | 131.1° | 117.5° |
| C43 | C44 | H44A | 136.2° | 117.5° |
| C44 | C45 | H45 | 129.7° | 117.5° |
| C44 | C45 | H45A | 134.9° | 117.5° |
| C45 | C44 | H44 | 131.1° | 117.5° |
| C45 | C44 | H44A | 136.2° | 117.5° |
| H1 | C1 | H1A | 111.4° | 109.5° |
| H2 | C2 | H2A | 111.8° | 109.5° |
| H5 | C5 | H5A | 111.6° | 109.5° |
| H6 | C6 | H6A | 111.7° | 109.5° |
| H7 | C7 | H7A | 113.0° | 109.5° |
| H8 | C8 | H8A | 114.8° | 109.4° |
| H11 | C11 | H11A | 112.7° | 109.5° |
| H12 | C12 | H12A | 114.0° | 109.5° |
| H31 | C31 | H31A | 113.7° | 109.4° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H32 | C32 | H32B | 109.4° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.4° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.4° |
| H35 | C35 | H35A | 109.5° | 109.5° |
| H35 | C35 | H35B | 109.5° | 109.5° |
| H35A | C35 | H35B | 109.5° | 109.4° |
| H36 | C36 | H36A | 109.5° | 109.5° |
| H36 | C36 | H36B | 109.5° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.5° |
| H38 | C38 | H38A | 109.5° | 109.5° |
| H38 | C38 | H38B | 109.4° | 109.5° |
| H38A | C38 | H38B | 109.5° | 109.5° |
| H42 | C42 | H42A | 113.4° | 109.5° |
| H45 | C45 | H45A | 76.3° | 115.6° |
| H44 | C44 | H44A | 74.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | H1 | 120.0° | 120.0° |
| C2 | C1 | N3 | H1A | 119.0° | 120.0° |
| C1 | C2 | N4 | H2 | 120.0° | 120.0° |
| C1 | C2 | N4 | H2A | 118.7° | 120.0° |
| C2 | C1 | N3 | C5 | 58.2° | 59.3° |
| C1 | C2 | N4 | C6 | 52.3° | 59.3° |
| C2 | C1 | N3 | C10 | 173.4° | 176.8° |
| C1 | C2 | N4 | C42 | 179.1° | 176.8° |
| C2 | C1 | H1 | H1A | 119.0° | 120.1° |
| C1 | C2 | H2 | H2A | 118.8° | 120.1° |
| N3 | C1 | C2 | N4 | 57.3° | 58.4° |
| C1 | N3 | C5 | C6 | 58.1° | 59.3° |
| C1 | N3 | C5 | C10 | 129.5° | 123.9° |
| C1 | N3 | C10 | C8 | 44.6° | 175.0° |
| C1 | N3 | C10 | C12 | 165.4° | 65.0° |
| N3 | C1 | H1 | H1A | 119.0° | 120.0° |
| N3 | C1 | C2 | H2 | 62.7° | 61.5° |
| N3 | C1 | C2 | H2A | 176.0° | 178.3° |
| C1 | N3 | C5 | H5 | 178.1° | 179.3° |
| C1 | N3 | C5 | H5A | 60.8° | 60.6° |
| C1 | N3 | C10 | H10 | 74.6° | 55.0° |
| C2 | N4 | C6 | C5 | 51.9° | 59.3° |
| C2 | N4 | C6 | C42 | 127.3° | 123.9° |
| C2 | N4 | C42 | C43 | 87.4° | 170.0° |
| N4 | C2 | C1 | H1 | 62.7° | 61.5° |
| N4 | C2 | C1 | H1A | 176.3° | 178.4° |
| N4 | C2 | H2 | H2A | 118.8° | 120.0° |
| C2 | N4 | C6 | H6 | 171.9° | 179.3° |
| C2 | N4 | C6 | H6A | 66.9° | 60.7° |
| C2 | N4 | C42 | H42 | 152.6° | 70.0° |
| C2 | N4 | C42 | H42A | 30.4° | 50.1° |
| C6 | C5 | N3 | H5 | 120.0° | 119.9° |
| C6 | C5 | N3 | H5A | 118.8° | 120.0° |
| C5 | C6 | N4 | H6 | 120.0° | 120.0° |
| C5 | C6 | N4 | H6A | 118.8° | 120.0° |
| C6 | C5 | N3 | C10 | 172.4° | 176.8° |
| C5 | C6 | N4 | C42 | 179.2° | 176.8° |
| C6 | C5 | H5 | H5A | 118.9° | 120.1° |
| C5 | C6 | H6 | H6A | 118.8° | 120.1° |
| N3 | C5 | C6 | N4 | 56.8° | 58.4° |
| C5 | N3 | C10 | C8 | 169.4° | 61.2° |
| C5 | N3 | C10 | C12 | 69.7° | 58.8° |
| C5 | N3 | C1 | H1 | 61.8° | 60.7° |
| C5 | N3 | C1 | H1A | 177.1° | 179.3° |
| N3 | C5 | H5 | H5A | 118.8° | 120.1° |
| N3 | C5 | C6 | H6 | 176.8° | 178.4° |
| N3 | C5 | C6 | H6A | 62.0° | 61.6° |
| C5 | N3 | C10 | H10 | 50.3° | 178.8° |
| C6 | N4 | C42 | C43 | 146.7° | 66.2° |
| C6 | N4 | C2 | H2 | 67.7° | 60.7° |
| C6 | N4 | C2 | H2A | 171.0° | 179.3° |
| N4 | C6 | C5 | H5 | 176.8° | 178.4° |
| N4 | C6 | C5 | H5A | 62.0° | 61.5° |
| N4 | C6 | H6 | H6A | 118.9° | 120.0° |
| C6 | N4 | C42 | H42 | 26.7° | 53.8° |
| C6 | N4 | C42 | H42A | 95.5° | 173.8° |
| C8 | C7 | C9 | H7 | 120.0° | 120.0° |
| C8 | C7 | C9 | H7A | 118.1° | 120.0° |
| C7 | C8 | C10 | H8 | 120.0° | 120.0° |
| C7 | C8 | C10 | H8A | 117.0° | 120.1° |
| C8 | C7 | C9 | C11 | 57.8° | 60.0° |
| C7 | C8 | C10 | C12 | 43.6° | 60.0° |
| C8 | C7 | C9 | N41 | 179.4° | 180.0° |
| C7 | C8 | C10 | N3 | 165.9° | 180.0° |
| C8 | C7 | H7 | H7A | 118.2° | 120.0° |
| C7 | C8 | H8 | H8A | 117.3° | 120.0° |
| C8 | C7 | C9 | H9 | 62.4° | 60.0° |
| C7 | C8 | C10 | H10 | 76.5° | 60.0° |
| C9 | C7 | C8 | C10 | 53.9° | 60.0° |
| C7 | C9 | C11 | C12 | 59.3° | 60.0° |
| C7 | C9 | C11 | N41 | 118.6° | 120.0° |
| C7 | C9 | C11 | H9 | 123.0° | 120.0° |
| C7 | C9 | N41 | C39 | 119.3° | 155.0° |
| C7 | C9 | N41 | H9 | 123.1° | 120.0° |
| C9 | C7 | H7 | H7A | 118.2° | 120.0° |
| C9 | C7 | C8 | H8 | 66.1° | 60.0° |
| C9 | C7 | C8 | H8A | 170.9° | 179.9° |
| C7 | C9 | C11 | H11 | 179.3° | 180.0° |
| C7 | C9 | C11 | H11A | 58.9° | 60.0° |
| C7 | C9 | N41 | HN41 | 60.7° | 25.0° |
| C8 | C10 | C12 | C11 | 44.7° | 60.0° |
| C8 | C10 | C12 | N3 | 123.0° | 120.0° |
| C8 | C10 | C12 | H10 | 119.3° | 120.0° |
| C8 | C10 | N3 | H10 | 119.2° | 120.0° |
| C10 | C8 | C7 | H7 | 66.1° | 60.0° |
| C10 | C8 | C7 | H7A | 172.0° | 180.0° |
| C10 | C8 | H8 | H8A | 117.2° | 120.0° |
| C8 | C10 | C12 | H12 | 164.7° | 180.0° |
| C8 | C10 | C12 | H12A | 72.8° | 60.0° |
| C12 | C11 | C9 | H11 | 120.0° | 120.0° |
| C12 | C11 | C9 | H11A | 118.3° | 120.0° |
| C11 | C12 | C10 | H12 | 120.0° | 120.0° |
| C11 | C12 | C10 | H12A | 117.5° | 119.9° |
| C12 | C11 | C9 | N41 | 177.9° | 180.0° |
| C11 | C12 | C10 | N3 | 167.7° | 180.0° |
| C12 | C11 | H11 | H11A | 118.4° | 120.0° |
| C11 | C12 | H12 | H12A | 117.7° | 119.9° |
| C12 | C11 | C9 | H9 | 63.7° | 60.0° |
| C11 | C12 | C10 | H10 | 74.7° | 60.0° |
| C9 | C11 | C12 | C10 | 56.7° | 60.0° |
| C11 | C9 | N41 | C39 | 124.1° | 85.0° |
| C11 | C9 | N41 | H9 | 120.3° | 120.0° |
| C11 | C9 | C7 | H7 | 62.2° | 60.0° |
| C11 | C9 | C7 | H7A | 175.9° | 180.0° |
| C9 | C11 | H11 | H11A | 118.3° | 120.1° |
| C9 | C11 | C12 | H12 | 176.7° | 180.0° |
| C9 | C11 | C12 | H12A | 60.8° | 60.0° |
| C11 | C9 | N41 | HN41 | 55.9° | 95.0° |
| C12 | C10 | N3 | H10 | 120.0° | 120.0° |
| C12 | C10 | C8 | H8 | 76.4° | 60.0° |
| C12 | C10 | C8 | H8A | 160.6° | 180.0° |
| C10 | C12 | C11 | H11 | 176.7° | 180.0° |
| C10 | C12 | C11 | H11A | 61.5° | 60.0° |
| C10 | C12 | H12 | H12A | 117.7° | 120.0° |
| C17 | C15 | C13 | H15 | 180.0° | 179.8° |
| C15 | C17 | C18 | C16 | 0.9° | 0.1° |
| C15 | C17 | C18 | C39 | 179.8° | 180.0° |
| C15 | C17 | C39 | O40 | 153.0° | 180.0° |
| C15 | C17 | C39 | N41 | 27.6° | 0.0° |
| C17 | C15 | C13 | C14 | 0.2° | 0.0° |
| C15 | C17 | C18 | H18 | 179.1° | 180.0° |
| C17 | C15 | C13 | H13 | 179.8° | 180.0° |
| C15 | C13 | C14 | C16 | 0.2° | 0.0° |
| C13 | C15 | C17 | C18 | 0.2° | 0.1° |
| C13 | C15 | C17 | C39 | 179.6° | 180.0° |
| C15 | C13 | C14 | N19 | 176.6° | 180.0° |
| C15 | C13 | C14 | H13 | 180.0° | 180.0° |
| C18 | C16 | O37 | C14 | 179.2° | 180.0° |
| C16 | C18 | C17 | H18 | 180.0° | 179.9° |
| C16 | C18 | C17 | C39 | 178.9° | 180.0° |
| C18 | C16 | O37 | C38 | 26.0° | 0.0° |
| C18 | C16 | C14 | N19 | 177.7° | 180.0° |
| C18 | C16 | C14 | C13 | 0.9° | 0.0° |
| O37 | C16 | C18 | C17 | 179.5° | 179.9° |
| O37 | C16 | C14 | N19 | 3.0° | 0.1° |
| O37 | C16 | C14 | C13 | 179.9° | 180.0° |
| O37 | C16 | C18 | H18 | 0.5° | 0.0° |
| C16 | O37 | C38 | H38 | 126.5° | 180.0° |
| C16 | O37 | C38 | H38A | 6.4° | 60.0° |
| C16 | O37 | C38 | H38B | 113.6° | 60.0° |
| C14 | C16 | C18 | C17 | 1.3° | 0.0° |
| C14 | C16 | O37 | C38 | 154.8° | 180.0° |
| C16 | C14 | N19 | C13 | 176.6° | 180.0° |
| C16 | C14 | N19 | C26 | 168.6° | 148.9° |
| C14 | C16 | C18 | H18 | 178.7° | 180.0° |
| C16 | C14 | N19 | HN19 | 11.4° | 31.1° |
| C16 | C14 | C13 | H13 | 179.8° | 180.0° |
| C18 | C17 | C39 | O40 | 27.2° | 0.0° |
| C18 | C17 | C39 | N41 | 152.1° | 180.0° |
| C18 | C17 | C15 | H15 | 179.8° | 179.7° |
| C17 | C39 | O40 | N41 | 179.4° | 180.0° |
| C17 | C39 | N41 | C9 | 178.3° | 180.0° |
| C39 | C17 | C15 | H15 | 0.4° | 0.2° |
| C39 | C17 | C18 | H18 | 1.1° | 0.0° |
| C17 | C39 | N41 | HN41 | 1.7° | 0.0° |
| C31 | C21 | N23 | C20 | 110.6° | 120.3° |
| C31 | C21 | N23 | H21 | 127.6° | 119.7° |
| C31 | C21 | C20 | H21 | 127.1° | 119.6° |
| C31 | C21 | C20 | N22 | 106.6° | 157.0° |
| C21 | C31 | C32 | H31 | 120.0° | 120.0° |
| C21 | C31 | C32 | H31A | 117.6° | 120.1° |
| C31 | C21 | N23 | C33 | 70.3° | 45.0° |
| C31 | C21 | N23 | C25 | 103.1° | 169.9° |
| C31 | C21 | C20 | O30 | 69.1° | 22.9° |
| C21 | C31 | H31 | H31A | 117.8° | 120.0° |
| C21 | C31 | C32 | H32 | 9.2° | 175.1° |
| C21 | C31 | C32 | H32A | 110.9° | 55.1° |
| C21 | C31 | C32 | H32B | 129.1° | 64.9° |
| N23 | C21 | C20 | H21 | 119.1° | 120.2° |
| N23 | C21 | C20 | N22 | 7.1° | 36.7° |
| C21 | N23 | C25 | C24 | 4.1° | 35.0° |
| N23 | C21 | C31 | C32 | 44.1° | 62.3° |
| C21 | N23 | C33 | C34 | 150.9° | 70.7° |
| C21 | N23 | C33 | C35 | 79.2° | 169.2° |
| C21 | N23 | C33 | C25 | 172.5° | 125.6° |
| C21 | N23 | C25 | N27 | 176.3° | 146.4° |
| N23 | C21 | C20 | O30 | 177.2° | 143.1° |
| N23 | C21 | C31 | H31 | 75.9° | 177.7° |
| N23 | C21 | C31 | H31A | 161.8° | 57.7° |
| C21 | N23 | C33 | H33 | 35.0° | 49.3° |
| C21 | C20 | N22 | C24 | 3.3° | 5.7° |
| C21 | C20 | N22 | C36 | 177.2° | 174.2° |
| C21 | C20 | N22 | O30 | 175.5° | 179.9° |
| C20 | C21 | C31 | C32 | 77.2° | 176.8° |
| C20 | C21 | N23 | C33 | 179.1° | 75.3° |
| C20 | C21 | N23 | C25 | 7.5° | 49.7° |
| C20 | C21 | C31 | H31 | 162.8° | 56.9° |
| C20 | C21 | C31 | H31A | 40.5° | 63.1° |
| C24 | N22 | C36 | C20 | 179.5° | 179.9° |
| N22 | C24 | C25 | C29 | 179.3° | 179.9° |
| N22 | C24 | C25 | N27 | 179.5° | 178.7° |
| N22 | C24 | C25 | N23 | 0.1° | 2.7° |
| N22 | C24 | C29 | N28 | 179.2° | 179.2° |
| C24 | N22 | C20 | O30 | 178.7° | 174.2° |
| C24 | N22 | C36 | H36 | 36.9° | 90.0° |
| C24 | N22 | C36 | H36A | 83.1° | 149.9° |
| C24 | N22 | C36 | H36B | 156.9° | 30.0° |
| N22 | C24 | C29 | H29 | 0.8° | 0.8° |
| C36 | N22 | C24 | C25 | 179.0° | 167.3° |
| C36 | N22 | C24 | C29 | 0.3° | 12.9° |
| C36 | N22 | C20 | O30 | 1.7° | 5.9° |
| N22 | C36 | H36 | H36A | 120.0° | 119.9° |
| N22 | C36 | H36 | H36B | 120.0° | 120.0° |
| N22 | C36 | H36A | H36B | 120.0° | 120.0° |
| C20 | N22 | C24 | C25 | 0.5° | 12.8° |
| C20 | N22 | C24 | C29 | 179.8° | 167.1° |
| N22 | C20 | C21 | H21 | 126.3° | 83.4° |
| C20 | N22 | C36 | H36 | 142.7° | 90.0° |
| C20 | N22 | C36 | H36A | 97.3° | 30.0° |
| C20 | N22 | C36 | H36B | 22.7° | 149.9° |
| C24 | C25 | N23 | C33 | 175.8° | 89.9° |
| C24 | C25 | N27 | C26 | 0.7° | 0.8° |
| C24 | C25 | N27 | N23 | 179.6° | 178.6° |
| C25 | C24 | C29 | N28 | 0.1° | 0.7° |
| C25 | C24 | C29 | H29 | 179.9° | 179.3° |
| C24 | C29 | N28 | C26 | 0.0° | 0.1° |
| C29 | C24 | C25 | N27 | 0.2° | 1.2° |
| C29 | C24 | C25 | N23 | 179.4° | 177.4° |
| C24 | C29 | N28 | H29 | 180.0° | 180.0° |
| C32 | C31 | C21 | H21 | 162.3° | 57.3° |
| C32 | C31 | H31 | H31A | 117.8° | 120.0° |
| C31 | C32 | H32 | H32A | 120.0° | 120.0° |
| C31 | C32 | H32 | H32B | 120.0° | 120.1° |
| C31 | C32 | H32A | H32B | 120.0° | 120.0° |
| C34 | C33 | C35 | N23 | 130.5° | 120.1° |
| C34 | C33 | C35 | H33 | 116.2° | 120.0° |
| C34 | C33 | N23 | H33 | 115.9° | 120.0° |
| C34 | C33 | N23 | C25 | 21.6° | 54.9° |
| C33 | C34 | H34 | H34A | 120.0° | 120.1° |
| C33 | C34 | H34 | H34B | 120.0° | 120.0° |
| C33 | C34 | H34A | H34B | 120.0° | 119.9° |
| C34 | C33 | C35 | H35 | 109.1° | 63.3° |
| C34 | C33 | C35 | H35A | 10.8° | 176.7° |
| C34 | C33 | C35 | H35B | 130.9° | 56.7° |
| C35 | C33 | N23 | H33 | 114.2° | 119.9° |
| C35 | C33 | N23 | C25 | 108.3° | 65.1° |
| C35 | C33 | C34 | H34 | 73.5° | 60.0° |
| C35 | C33 | C34 | H34A | 46.5° | 180.0° |
| C35 | C33 | C34 | H34B | 166.5° | 60.0° |
| C33 | C35 | H35 | H35A | 120.0° | 120.0° |
| C33 | C35 | H35 | H35B | 120.0° | 120.0° |
| C33 | C35 | H35A | H35B | 120.0° | 119.9° |
| C33 | N23 | C25 | N27 | 4.5° | 88.7° |
| C33 | N23 | C21 | H21 | 57.2° | 164.7° |
| N23 | C33 | C34 | H34 | 58.0° | 180.0° |
| N23 | C33 | C34 | H34A | 178.0° | 60.0° |
| N23 | C33 | C34 | H34B | 62.0° | 60.0° |
| N23 | C33 | C35 | H35 | 120.3° | 56.8° |
| N23 | C33 | C35 | H35A | 119.7° | 63.3° |
| N23 | C33 | C35 | H35B | 0.3° | 176.8° |
| O37 | C38 | H38 | H38A | 120.0° | 120.0° |
| O37 | C38 | H38 | H38B | 120.0° | 120.0° |
| O37 | C38 | H38A | H38B | 120.0° | 120.0° |
| O40 | C39 | N41 | C9 | 2.3° | 0.0° |
| O40 | C39 | N41 | HN41 | 177.7° | 180.0° |
| C39 | N41 | C9 | HN41 | 180.0° | 180.0° |
| C39 | N41 | C9 | H9 | 3.8° | 35.0° |
| C14 | N19 | C26 | HN19 | 180.0° | 180.0° |
| C14 | N19 | C26 | N27 | 2.9° | 174.1° |
| C14 | N19 | C26 | N28 | 175.6° | 5.9° |
| N19 | C14 | C13 | H13 | 3.4° | 0.0° |
| C13 | C14 | N19 | C26 | 8.0° | 31.1° |
| C14 | C13 | C15 | H15 | 179.9° | 179.8° |
| C13 | C14 | N19 | HN19 | 172.0° | 148.9° |
| N19 | C26 | N27 | N28 | 178.4° | 180.0° |
| N19 | C26 | N27 | C25 | 177.6° | 180.0° |
| N19 | C26 | N28 | C29 | 178.0° | 179.5° |
| C26 | N27 | C25 | N23 | 179.0° | 177.8° |
| N27 | C26 | N28 | C29 | 0.4° | 0.5° |
| N27 | C26 | N19 | HN19 | 177.1° | 5.9° |
| N28 | C26 | N27 | C25 | 0.8° | 0.0° |
| N28 | C26 | N19 | HN19 | 4.5° | 174.1° |
| C26 | N28 | C29 | H29 | 180.0° | 179.9° |
| C25 | N23 | C21 | H21 | 129.3° | 70.4° |
| C25 | N23 | C33 | H33 | 137.5° | 174.9° |
| O30 | C20 | C21 | H21 | 58.0° | 96.7° |
| N41 | C9 | C7 | H7 | 59.4° | 60.0° |
| N41 | C9 | C7 | H7A | 62.6° | 60.0° |
| N41 | C9 | C11 | H11 | 62.1° | 60.0° |
| N41 | C9 | C11 | H11A | 59.7° | 60.0° |
| C10 | N3 | C1 | H1 | 66.6° | 63.2° |
| C10 | N3 | C1 | H1A | 54.4° | 56.8° |
| C10 | N3 | C5 | H5 | 52.4° | 56.9° |
| C10 | N3 | C5 | H5A | 68.7° | 63.2° |
| N3 | C10 | C8 | H8 | 45.9° | 60.0° |
| N3 | C10 | C8 | H8A | 77.2° | 59.9° |
| N3 | C10 | C12 | H12 | 72.3° | 60.0° |
| N3 | C10 | C12 | H12A | 50.2° | 60.1° |
| N4 | C42 | C43 | H42 | 120.0° | 120.0° |
| N4 | C42 | C43 | H42A | 117.8° | 120.0° |
| N4 | C42 | C43 | C45 | 152.1° | 175.0° |
| N4 | C42 | C43 | C44 | 83.3° | 116.4° |
| C42 | N4 | C2 | H2 | 59.1° | 63.2° |
| C42 | N4 | C2 | H2A | 62.2° | 56.9° |
| C42 | N4 | C6 | H6 | 60.8° | 56.8° |
| C42 | N4 | C6 | H6A | 60.4° | 63.2° |
| N4 | C42 | H42 | H42A | 117.9° | 120.0° |
| N4 | C42 | C43 | H43 | 64.5° | 29.3° |
| C42 | C43 | C45 | C44 | 101.0° | 107.5° |
| C42 | C43 | C45 | H43 | 127.5° | 145.0° |
| C42 | C43 | C44 | H43 | 123.3° | 145.0° |
| C43 | C42 | H42 | H42A | 118.0° | 119.9° |
| C42 | C43 | C45 | H45 | 139.0° | 145.0° |
| C42 | C43 | C45 | H45A | 25.8° | 0.0° |
| C42 | C43 | C44 | H44 | 1.5° | 0.0° |
| C42 | C43 | C44 | H44A | 114.8° | 145.0° |
| C45 | C43 | C44 | H43 | 118.3° | 107.5° |
| C43 | C45 | C44 | H45 | 120.0° | 107.5° |
| C43 | C45 | C44 | H45A | 126.9° | 107.5° |
| C45 | C43 | C42 | H42 | 87.9° | 55.0° |
| C45 | C43 | C42 | H42A | 34.3° | 65.0° |
| C43 | C45 | H45 | H45A | 137.9° | 145.7° |
| C45 | C43 | C44 | H44 | 120.0° | 107.5° |
| C45 | C43 | C44 | H44A | 126.7° | 107.5° |
| C44 | C43 | C42 | H42 | 156.7° | 123.6° |
| C44 | C43 | C42 | H42A | 34.5° | 3.6° |
| C43 | C44 | H44 | H44A | 138.7° | 145.7° |
| C44 | C45 | H45 | H45A | 137.9° | 145.7° |
| C45 | C44 | H44 | H44A | 138.8° | 145.7° |
| H1 | C1 | C2 | H2 | 177.3° | 178.5° |
| H1 | C1 | C2 | H2A | 56.0° | 58.4° |
| H1A | C1 | C2 | H2 | 56.3° | 58.4° |
| H1A | C1 | C2 | H2A | 65.0° | 61.7° |
| H5 | C5 | C6 | H6 | 63.2° | 61.6° |
| H5 | C5 | C6 | H6A | 58.0° | 58.4° |
| H5A | C5 | C6 | H6 | 58.0° | 58.4° |
| H5A | C5 | C6 | H6A | 179.2° | 178.5° |
| H7 | C7 | C8 | H8 | 173.9° | 180.0° |
| H7 | C7 | C8 | H8A | 50.9° | 60.1° |
| H7 | C7 | C9 | H9 | 177.7° | 180.0° |
| H7A | C7 | C8 | H8 | 52.0° | 60.0° |
| H7A | C7 | C8 | H8A | 71.1° | 59.9° |
| H7A | C7 | C9 | H9 | 55.7° | 60.0° |
| H8 | C8 | C10 | H10 | 163.5° | 180.0° |
| H8A | C8 | C10 | H10 | 40.5° | 60.1° |
| H11 | C11 | C12 | H12 | 63.3° | 60.0° |
| H11 | C11 | C12 | H12A | 59.2° | 60.0° |
| H11 | C11 | C9 | H9 | 56.3° | 59.9° |
| H11A | C11 | C12 | H12 | 58.5° | 60.0° |
| H11A | C11 | C12 | H12A | 179.0° | 180.0° |
| H11A | C11 | C9 | H9 | 178.0° | 180.0° |
| H12 | C12 | C10 | H10 | 45.3° | 60.0° |
| H12A | C12 | C10 | H10 | 167.9° | 179.9° |
| H15 | C15 | C13 | H13 | 0.2° | 0.2° |
| H21 | C21 | C31 | H31 | 42.3° | 62.6° |
| H21 | C21 | C31 | H31A | 80.0° | 177.4° |
| H31 | C31 | C32 | H32 | 129.2° | 64.9° |
| H31 | C31 | C32 | H32A | 9.1° | 175.1° |
| H31 | C31 | C32 | H32B | 110.9° | 55.1° |
| H31A | C31 | C32 | H32 | 108.5° | 55.0° |
| H31A | C31 | C32 | H32A | 131.5° | 64.9° |
| H31A | C31 | C32 | H32B | 11.5° | 175.1° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
| H33 | C33 | C34 | H34 | 171.6° | 60.0° |
| H33 | C33 | C34 | H34A | 68.4° | 60.1° |
| H33 | C33 | C34 | H34B | 51.6° | 180.0° |
| H33 | C33 | C35 | H35 | 7.1° | 176.7° |
| H33 | C33 | C35 | H35A | 127.1° | 56.7° |
| H33 | C33 | C35 | H35B | 112.9° | 63.2° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.1° |
| H36 | C36 | H36A | H36B | 120.0° | 120.1° |
| H38 | C38 | H38A | H38B | 119.9° | 120.0° |
| HN41 | N41 | C9 | H9 | 176.2° | 145.0° |
| H42 | C42 | C43 | H43 | 55.5° | 90.7° |
| H42A | C42 | C43 | H43 | 177.8° | 149.3° |
| H43 | C43 | C45 | H45 | 11.5° | 0.1° |
| H43 | C43 | C45 | H45A | 101.6° | 145.0° |
| H43 | C43 | C44 | H44 | 121.7° | 145.1° |
| H43 | C43 | C44 | H44A | 8.5° | 0.0° |
| H45 | C45 | C44 | H44 | 120.0° | 145.0° |
| H45 | C45 | C44 | H44A | 6.7° | 0.0° |
| H45A | C45 | C44 | H44 | 6.9° | 0.0° |
| H45A | C45 | C44 | H44A | 106.5° | 145.0° |
