NCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O39 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N7 | sing | 1.35Å | 1.34Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N16 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C18 | N16 | sing | 1.47Å | 1.48Å | |
| C36 | N16 | sing | 1.47Å | 1.47Å | |
| C27 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C30 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C30 | C33 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C33 | C36 | sing | 1.53Å | 1.53Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| N7 | C6 | sing | 1.40Å | 1.41Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C6 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | C40 | sing | 1.40Å | 1.40Å | Aromatic |
| C40 | C42 | doub | 1.36Å | 1.39Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C44 | sing | 1.41Å | 1.39Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C44 | sing | 1.47Å | 1.41Å | Aromatic |
| N1 | C87 | sing | 1.33Å | 1.36Å | Aromatic |
| C44 | C45 | doub | 1.40Å | 1.39Å | Aromatic |
| C45 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C87 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | C47 | doub | 1.41Å | 1.39Å | Aromatic |
| C47 | C49 | sing | 1.36Å | 1.40Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C51 | C49 | doub | 1.40Å | 1.41Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C85 | C51 | sing | 1.37Å | 1.40Å | Aromatic |
| C51 | N52 | sing | 1.40Å | 1.42Å | |
| C87 | C85 | doub | 1.41Å | 1.40Å | Aromatic |
| C85 | H85 | sing | 1.08Å | 1.08Å | |
| C54 | N52 | sing | 1.35Å | 1.34Å | |
| N52 | HN52 | sing | 0.97Å | 1.00Å | |
| O84 | C54 | doub | 1.21Å | 1.22Å | |
| C54 | C55 | sing | 1.51Å | 1.52Å | |
| C58 | C55 | sing | 1.53Å | 1.54Å | |
| C55 | H55 | sing | 1.09Å | 1.10Å | |
| C55 | H55A | sing | 1.09Å | 1.10Å | |
| C58 | N61 | sing | 1.47Å | 1.48Å | |
| C58 | H58 | sing | 1.09Å | 1.10Å | |
| C58 | H58A | sing | 1.09Å | 1.10Å | |
| C63 | N61 | sing | 1.47Å | 1.48Å | |
| N61 | C75 | sing | 1.47Å | 1.47Å | |
| C77 | C63 | sing | 1.53Å | 1.52Å | |
| C63 | C66 | sing | 1.53Å | 1.53Å | |
| C63 | H63 | sing | 1.09Å | 1.10Å | |
| C80 | C77 | sing | 1.53Å | 1.52Å | |
| C77 | H77 | sing | 1.09Å | 1.10Å | |
| C77 | H77A | sing | 1.09Å | 1.10Å | |
| C80 | H80 | sing | 1.09Å | 1.10Å | |
| C80 | H80A | sing | 1.09Å | 1.10Å | |
| C80 | H80B | sing | 1.09Å | 1.10Å | |
| C66 | C69 | sing | 1.53Å | 1.52Å | |
| C66 | H66 | sing | 1.09Å | 1.10Å | |
| C66 | H66A | sing | 1.09Å | 1.10Å | |
| C69 | C72 | sing | 1.53Å | 1.52Å | |
| C69 | H69 | sing | 1.09Å | 1.10Å | |
| C69 | H69A | sing | 1.09Å | 1.10Å | |
| C75 | C72 | sing | 1.53Å | 1.53Å | |
| C72 | H72 | sing | 1.09Å | 1.10Å | |
| C72 | H72A | sing | 1.09Å | 1.10Å | |
| C75 | H75 | sing | 1.09Å | 1.10Å | |
| C75 | H75A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O39 | C9 | C10 | 120.7° | 120.0° |
| O39 | C9 | N7 | 122.7° | 120.0° |
| C10 | C9 | N7 | 116.6° | 120.0° |
| C9 | C10 | C13 | 112.2° | 109.5° |
| C9 | C10 | H10 | 108.6° | 109.4° |
| C9 | C10 | H10A | 107.9° | 109.4° |
| C9 | N7 | C6 | 128.6° | 120.0° |
| C9 | N7 | HN7 | 115.7° | 120.1° |
| C13 | C10 | H10 | 108.6° | 109.5° |
| C13 | C10 | H10A | 108.0° | 109.5° |
| C10 | C13 | N16 | 112.6° | 109.5° |
| C10 | C13 | H13 | 108.4° | 109.4° |
| C10 | C13 | H13A | 107.7° | 109.5° |
| H10 | C10 | H10A | 111.6° | 109.5° |
| N16 | C13 | H13 | 108.5° | 109.5° |
| N16 | C13 | H13A | 107.7° | 109.5° |
| C13 | N16 | C18 | 113.4° | 111.0° |
| C13 | N16 | C36 | 112.0° | 111.0° |
| H13 | C13 | H13A | 112.0° | 109.5° |
| C18 | N16 | C36 | 111.8° | 111.2° |
| N16 | C18 | C27 | 109.7° | 109.5° |
| N16 | C18 | C20 | 110.2° | 109.4° |
| N16 | C18 | H18 | 107.6° | 109.5° |
| N16 | C36 | C33 | 111.6° | 109.5° |
| N16 | C36 | H36 | 108.8° | 109.5° |
| N16 | C36 | H36A | 108.3° | 109.5° |
| C27 | C18 | C20 | 105.5° | 109.5° |
| C27 | C18 | H18 | 112.2° | 109.5° |
| C18 | C27 | C30 | 112.8° | 109.3° |
| C18 | C27 | H27 | 108.4° | 109.5° |
| C18 | C27 | H27A | 107.6° | 109.5° |
| C20 | C18 | H18 | 111.7° | 109.4° |
| C18 | C20 | C23 | 109.5° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.4° | 109.5° |
| C23 | C20 | H20 | 109.5° | 109.5° |
| C23 | C20 | H20A | 109.5° | 109.4° |
| C20 | C23 | H23 | 109.5° | 109.5° |
| C20 | C23 | H23A | 109.4° | 109.5° |
| C20 | C23 | H23B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| C30 | C27 | H27 | 108.4° | 109.5° |
| C30 | C27 | H27A | 107.7° | 109.5° |
| C27 | C30 | C33 | 109.3° | 109.2° |
| C27 | C30 | H30 | 109.5° | 109.5° |
| C27 | C30 | H30A | 109.6° | 109.5° |
| H27 | C27 | H27A | 112.1° | 109.5° |
| C33 | C30 | H30 | 109.5° | 109.5° |
| C33 | C30 | H30A | 109.5° | 109.5° |
| C30 | C33 | C36 | 111.0° | 109.3° |
| C30 | C33 | H33 | 109.0° | 109.5° |
| C30 | C33 | H33A | 108.6° | 109.5° |
| H30 | C30 | H30A | 109.3° | 109.5° |
| C36 | C33 | H33 | 109.0° | 109.5° |
| C36 | C33 | H33A | 108.6° | 109.5° |
| C33 | C36 | H36 | 108.8° | 109.5° |
| C33 | C36 | H36A | 108.3° | 109.5° |
| H33 | C33 | H33A | 110.7° | 109.5° |
| H36 | C36 | H36A | 111.1° | 109.4° |
| C6 | N7 | HN7 | 115.7° | 120.0° |
| N7 | C6 | C4 | 122.9° | 119.2° |
| N7 | C6 | C40 | 117.7° | 119.2° |
| C4 | C6 | C40 | 119.3° | 121.6° |
| C6 | C4 | C3 | 120.1° | 119.6° |
| C6 | C4 | H4 | 120.0° | 120.2° |
| C6 | C40 | C42 | 121.0° | 121.5° |
| C6 | C40 | H40 | 119.5° | 119.2° |
| C42 | C40 | H40 | 119.5° | 119.3° |
| C40 | C42 | C44 | 119.4° | 119.7° |
| C40 | C42 | H42 | 120.3° | 120.1° |
| C44 | C42 | H42 | 120.3° | 120.2° |
| C42 | C44 | C3 | 120.2° | 119.2° |
| C42 | C44 | C45 | 120.0° | 121.2° |
| C3 | C4 | H4 | 119.9° | 120.2° |
| C4 | C3 | N1 | 119.8° | 120.8° |
| C4 | C3 | C44 | 120.0° | 118.5° |
| N1 | C3 | C44 | 120.2° | 120.7° |
| C3 | N1 | C87 | 120.9° | 121.4° |
| C3 | C44 | C45 | 119.9° | 119.6° |
| N1 | C87 | C2 | 120.3° | 120.7° |
| N1 | C87 | C85 | 119.5° | 120.7° |
| C44 | C45 | C2 | 119.2° | 117.9° |
| C44 | C45 | H45 | 120.4° | 121.0° |
| C2 | C45 | H45 | 120.4° | 121.1° |
| C45 | C2 | C87 | 119.5° | 119.6° |
| C45 | C2 | C47 | 120.1° | 121.2° |
| C87 | C2 | C47 | 120.4° | 119.2° |
| C2 | C87 | C85 | 120.2° | 118.5° |
| C2 | C47 | C49 | 118.6° | 119.7° |
| C2 | C47 | H47 | 120.7° | 120.1° |
| C49 | C47 | H47 | 120.7° | 120.2° |
| C47 | C49 | C51 | 121.9° | 121.4° |
| C47 | C49 | H49 | 119.1° | 119.3° |
| C51 | C49 | H49 | 119.1° | 119.3° |
| C49 | C51 | C85 | 119.0° | 121.6° |
| C49 | C51 | N52 | 118.6° | 119.2° |
| C85 | C51 | N52 | 122.3° | 119.2° |
| C51 | C85 | C87 | 119.9° | 119.5° |
| C51 | C85 | H85 | 120.0° | 120.2° |
| C51 | N52 | C54 | 127.7° | 120.0° |
| C51 | N52 | HN52 | 116.1° | 120.0° |
| C87 | C85 | H85 | 120.1° | 120.3° |
| C54 | N52 | HN52 | 116.2° | 120.0° |
| N52 | C54 | O84 | 124.3° | 120.0° |
| N52 | C54 | C55 | 116.1° | 120.0° |
| O84 | C54 | C55 | 119.6° | 120.0° |
| C54 | C55 | C58 | 111.7° | 109.4° |
| C54 | C55 | H55 | 108.7° | 109.5° |
| C54 | C55 | H55A | 108.2° | 109.4° |
| C58 | C55 | H55 | 108.7° | 109.5° |
| C58 | C55 | H55A | 108.2° | 109.5° |
| C55 | C58 | N61 | 111.5° | 109.5° |
| C55 | C58 | H58 | 108.8° | 109.5° |
| C55 | C58 | H58A | 108.3° | 109.5° |
| H55 | C55 | H55A | 111.3° | 109.5° |
| N61 | C58 | H58 | 108.8° | 109.5° |
| N61 | C58 | H58A | 108.3° | 109.5° |
| C58 | N61 | C63 | 112.1° | 111.0° |
| C58 | N61 | C75 | 117.6° | 111.0° |
| H58 | C58 | H58A | 111.1° | 109.5° |
| C63 | N61 | C75 | 113.8° | 111.2° |
| N61 | C63 | C77 | 108.9° | 109.5° |
| N61 | C63 | C66 | 108.6° | 109.5° |
| N61 | C63 | H63 | 109.3° | 109.4° |
| N61 | C75 | C72 | 110.9° | 109.5° |
| N61 | C75 | H75 | 109.0° | 109.5° |
| N61 | C75 | H75A | 108.7° | 109.4° |
| C77 | C63 | C66 | 105.8° | 109.4° |
| C77 | C63 | H63 | 112.0° | 109.5° |
| C63 | C77 | C80 | 112.9° | 109.5° |
| C63 | C77 | H77 | 108.3° | 109.5° |
| C63 | C77 | H77A | 107.6° | 109.5° |
| C66 | C63 | H63 | 112.2° | 109.5° |
| C63 | C66 | C69 | 111.0° | 109.3° |
| C63 | C66 | H66 | 109.0° | 109.5° |
| C63 | C66 | H66A | 108.6° | 109.4° |
| C80 | C77 | H77 | 108.3° | 109.5° |
| C80 | C77 | H77A | 107.6° | 109.5° |
| C77 | C80 | H80 | 109.5° | 109.5° |
| C77 | C80 | H80A | 109.4° | 109.4° |
| C77 | C80 | H80B | 109.5° | 109.5° |
| H77 | C77 | H77A | 112.2° | 109.5° |
| H80 | C80 | H80A | 109.5° | 109.5° |
| H80 | C80 | H80B | 109.5° | 109.5° |
| H80A | C80 | H80B | 109.5° | 109.4° |
| C69 | C66 | H66 | 109.0° | 109.5° |
| C69 | C66 | H66A | 108.6° | 109.5° |
| C66 | C69 | C72 | 108.6° | 109.1° |
| C66 | C69 | H69 | 109.8° | 109.5° |
| C66 | C69 | H69A | 109.9° | 109.5° |
| H66 | C66 | H66A | 110.6° | 109.6° |
| C72 | C69 | H69 | 109.8° | 109.6° |
| C72 | C69 | H69A | 109.9° | 109.5° |
| C69 | C72 | C75 | 108.4° | 109.3° |
| C69 | C72 | H72 | 109.8° | 109.5° |
| C69 | C72 | H72A | 110.1° | 109.5° |
| H69 | C69 | H69A | 108.8° | 109.6° |
| C75 | C72 | H72 | 109.9° | 109.6° |
| C75 | C72 | H72A | 110.0° | 109.5° |
| C72 | C75 | H75 | 109.0° | 109.5° |
| C72 | C75 | H75A | 108.7° | 109.5° |
| H72 | C72 | H72A | 108.6° | 109.5° |
| H75 | C75 | H75A | 110.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O39 | C9 | C10 | N7 | 179.4° | 179.8° |
| O39 | C9 | C10 | C13 | 25.7° | 0.1° |
| O39 | C9 | C10 | H10 | 94.3° | 120.0° |
| O39 | C9 | C10 | H10A | 144.6° | 120.0° |
| O39 | C9 | N7 | C6 | 4.5° | 4.4° |
| O39 | C9 | N7 | HN7 | 175.4° | 175.6° |
| C9 | C10 | C13 | H10 | 120.0° | 119.9° |
| C9 | C10 | C13 | H10A | 118.8° | 120.0° |
| C9 | C10 | H10 | H10A | 118.9° | 119.9° |
| C9 | C10 | C13 | N16 | 160.6° | 180.0° |
| C9 | C10 | C13 | H13 | 79.4° | 60.0° |
| C9 | C10 | C13 | H13A | 41.9° | 60.0° |
| C10 | C9 | N7 | C6 | 176.0° | 175.4° |
| C10 | C9 | N7 | HN7 | 4.0° | 4.6° |
| N7 | C9 | C10 | C13 | 153.7° | 179.7° |
| N7 | C9 | C10 | H10 | 86.3° | 59.8° |
| N7 | C9 | C10 | H10A | 34.9° | 60.2° |
| C9 | N7 | C6 | HN7 | 180.0° | 180.0° |
| C9 | N7 | C6 | C4 | 2.9° | 144.4° |
| C9 | N7 | C6 | C40 | 178.3° | 35.8° |
| C13 | C10 | H10 | H10A | 118.9° | 120.1° |
| C10 | C13 | N16 | H13 | 120.0° | 120.0° |
| C10 | C13 | N16 | H13A | 118.6° | 120.0° |
| C10 | C13 | H13 | H13A | 118.7° | 120.0° |
| C10 | C13 | N16 | C18 | 105.0° | 174.4° |
| C10 | C13 | N16 | C36 | 127.3° | 61.4° |
| H10 | C10 | C13 | N16 | 40.6° | 60.0° |
| H10 | C10 | C13 | H13 | 160.6° | 180.0° |
| H10 | C10 | C13 | H13A | 78.1° | 60.0° |
| H10A | C10 | C13 | N16 | 80.6° | 60.0° |
| H10A | C10 | C13 | H13 | 39.4° | 60.0° |
| H10A | C10 | C13 | H13A | 160.8° | 180.0° |
| N16 | C13 | H13 | H13A | 118.7° | 120.0° |
| C13 | N16 | C18 | C36 | 127.8° | 124.1° |
| C13 | N16 | C18 | C27 | 175.3° | 174.1° |
| C13 | N16 | C18 | C20 | 59.7° | 54.1° |
| C13 | N16 | C18 | H18 | 62.3° | 65.8° |
| C13 | N16 | C36 | C33 | 173.2° | 174.2° |
| C13 | N16 | C36 | H36 | 66.8° | 65.8° |
| C13 | N16 | C36 | H36A | 54.1° | 54.1° |
| H13 | C13 | N16 | C18 | 15.0° | 54.4° |
| H13 | C13 | N16 | C36 | 112.7° | 178.6° |
| H13A | C13 | N16 | C18 | 136.4° | 65.6° |
| H13A | C13 | N16 | C36 | 8.7° | 58.6° |
| N16 | C18 | C27 | C20 | 118.6° | 120.0° |
| N16 | C18 | C27 | H18 | 119.6° | 120.1° |
| N16 | C18 | C20 | H18 | 119.6° | 120.0° |
| N16 | C18 | C20 | C23 | 117.7° | 56.2° |
| N16 | C18 | C20 | H20 | 2.3° | 63.8° |
| N16 | C18 | C20 | H20A | 122.3° | 176.2° |
| N16 | C18 | C27 | C30 | 55.9° | 59.2° |
| N16 | C18 | C27 | H27 | 64.0° | 60.7° |
| N16 | C18 | C27 | H27A | 174.5° | 179.1° |
| C18 | N16 | C36 | C33 | 58.2° | 61.7° |
| C18 | N16 | C36 | H36 | 61.8° | 58.3° |
| C18 | N16 | C36 | H36A | 177.3° | 178.2° |
| C36 | N16 | C18 | C27 | 56.9° | 61.8° |
| C36 | N16 | C18 | C20 | 172.5° | 178.3° |
| C36 | N16 | C18 | H18 | 65.5° | 58.3° |
| N16 | C36 | C33 | C30 | 56.5° | 59.2° |
| N16 | C36 | C33 | H36 | 120.0° | 120.0° |
| N16 | C36 | C33 | H36A | 119.1° | 120.0° |
| N16 | C36 | C33 | H33 | 63.5° | 60.8° |
| N16 | C36 | C33 | H33A | 175.9° | 179.1° |
| N16 | C36 | H36 | H36A | 119.2° | 119.9° |
| C27 | C18 | C20 | H18 | 122.1° | 120.0° |
| C27 | C18 | C20 | C23 | 0.6° | 63.8° |
| C27 | C18 | C20 | H20 | 120.6° | 176.1° |
| C27 | C18 | C20 | H20A | 119.4° | 56.1° |
| C18 | C27 | C30 | H27 | 120.0° | 119.9° |
| C18 | C27 | C30 | H27A | 118.6° | 119.9° |
| C18 | C27 | H27 | H27A | 118.6° | 120.1° |
| C18 | C27 | C30 | C33 | 54.6° | 57.7° |
| C18 | C27 | C30 | H30 | 174.6° | 177.6° |
| C18 | C27 | C30 | H30A | 65.4° | 62.2° |
| C18 | C20 | C23 | H20 | 120.0° | 120.1° |
| C18 | C20 | C23 | H20A | 120.0° | 120.0° |
| C18 | C20 | H20 | H20A | 120.0° | 120.0° |
| C18 | C20 | C23 | H23 | 56.6° | 174.9° |
| C18 | C20 | C23 | H23A | 63.4° | 65.1° |
| C18 | C20 | C23 | H23B | 176.7° | 54.9° |
| C20 | C18 | C27 | C30 | 174.6° | 179.2° |
| C20 | C18 | C27 | H27 | 54.6° | 59.3° |
| C20 | C18 | C27 | H27A | 66.9° | 60.9° |
| H18 | C18 | C20 | C23 | 122.7° | 176.2° |
| H18 | C18 | C20 | H20 | 117.3° | 56.2° |
| H18 | C18 | C20 | H20A | 2.7° | 63.8° |
| H18 | C18 | C27 | C30 | 63.6° | 60.9° |
| H18 | C18 | C27 | H27 | 176.4° | 179.2° |
| H18 | C18 | C27 | H27A | 54.9° | 59.1° |
| C23 | C20 | H20 | H20A | 120.0° | 119.9° |
| C20 | C23 | H23 | H23A | 120.0° | 120.0° |
| C20 | C23 | H23 | H23B | 120.0° | 120.0° |
| C20 | C23 | H23A | H23B | 120.0° | 120.0° |
| H20 | C20 | C23 | H23 | 176.7° | 54.9° |
| H20 | C20 | C23 | H23A | 56.6° | 174.8° |
| H20 | C20 | C23 | H23B | 63.3° | 65.1° |
| H20A | C20 | C23 | H23 | 63.3° | 65.1° |
| H20A | C20 | C23 | H23A | 176.7° | 54.9° |
| H20A | C20 | C23 | H23B | 56.7° | 174.9° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| C30 | C27 | H27 | H27A | 118.7° | 120.1° |
| C27 | C30 | C33 | H30 | 120.0° | 119.9° |
| C27 | C30 | C33 | H30A | 120.1° | 119.9° |
| C27 | C30 | H30 | H30A | 120.1° | 120.2° |
| C27 | C30 | C33 | C36 | 53.9° | 57.6° |
| C27 | C30 | C33 | H33 | 66.1° | 62.3° |
| C27 | C30 | C33 | H33A | 173.2° | 177.6° |
| H27 | C27 | C30 | C33 | 65.4° | 62.3° |
| H27 | C27 | C30 | H30 | 54.6° | 57.6° |
| H27 | C27 | C30 | H30A | 174.6° | 177.8° |
| H27A | C27 | C30 | C33 | 173.2° | 177.6° |
| H27A | C27 | C30 | H30 | 66.8° | 62.5° |
| H27A | C27 | C30 | H30A | 53.1° | 57.7° |
| C33 | C30 | H30 | H30A | 120.0° | 120.1° |
| C30 | C33 | C36 | H33 | 120.0° | 119.9° |
| C30 | C33 | C36 | H33A | 119.4° | 119.9° |
| C30 | C33 | H33 | H33A | 119.4° | 120.1° |
| C30 | C33 | C36 | H36 | 63.5° | 60.9° |
| C30 | C33 | C36 | H36A | 175.6° | 179.2° |
| H30 | C30 | C33 | C36 | 173.9° | 177.6° |
| H30 | C30 | C33 | H33 | 53.9° | 57.6° |
| H30 | C30 | C33 | H33A | 66.8° | 62.4° |
| H30A | C30 | C33 | C36 | 66.2° | 62.3° |
| H30A | C30 | C33 | H33 | 173.8° | 177.8° |
| H30A | C30 | C33 | H33A | 53.2° | 57.7° |
| C36 | C33 | H33 | H33A | 119.4° | 120.1° |
| C33 | C36 | H36 | H36A | 119.1° | 120.0° |
| H33 | C33 | C36 | H36 | 176.5° | 179.2° |
| H33 | C33 | C36 | H36A | 55.7° | 59.2° |
| H33A | C33 | C36 | H36 | 55.9° | 59.1° |
| H33A | C33 | C36 | H36A | 65.0° | 60.9° |
| N7 | C6 | C4 | C40 | 175.4° | 179.7° |
| N7 | C6 | C40 | C42 | 177.1° | 180.0° |
| N7 | C6 | C40 | H40 | 2.9° | 0.0° |
| N7 | C6 | C4 | C3 | 176.9° | 180.0° |
| N7 | C6 | C4 | H4 | 3.1° | 0.0° |
| HN7 | N7 | C6 | C4 | 177.1° | 35.6° |
| HN7 | N7 | C6 | C40 | 1.7° | 144.2° |
| C4 | C6 | C40 | C42 | 1.5° | 0.3° |
| C4 | C6 | C40 | H40 | 178.5° | 179.8° |
| C6 | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | C4 | C3 | N1 | 179.0° | 180.0° |
| C6 | C4 | C3 | C44 | 1.2° | 0.0° |
| C6 | C40 | C42 | H40 | 180.0° | 179.9° |
| C6 | C40 | C42 | C44 | 1.0° | 0.0° |
| C6 | C40 | C42 | H42 | 179.0° | 180.0° |
| C40 | C6 | C4 | C3 | 1.6° | 0.3° |
| C40 | C6 | C4 | H4 | 178.4° | 179.7° |
| C40 | C42 | C44 | H42 | 180.0° | 180.0° |
| C40 | C42 | C44 | C3 | 0.6° | 0.2° |
| C40 | C42 | C44 | C45 | 179.9° | 180.0° |
| H40 | C40 | C42 | C44 | 179.0° | 180.0° |
| H40 | C40 | C42 | H42 | 1.0° | 0.1° |
| C42 | C44 | C3 | C4 | 0.7° | 0.3° |
| C42 | C44 | C3 | N1 | 179.5° | 179.7° |
| C42 | C44 | C3 | C45 | 179.6° | 179.7° |
| C42 | C44 | C45 | C2 | 179.3° | 180.0° |
| C42 | C44 | C45 | H45 | 0.7° | 0.0° |
| H42 | C42 | C44 | C3 | 179.4° | 179.7° |
| H42 | C42 | C44 | C45 | 0.1° | 0.0° |
| C4 | C3 | N1 | C44 | 179.8° | 180.0° |
| C4 | C3 | N1 | C87 | 179.9° | 180.0° |
| C4 | C3 | C44 | C45 | 179.7° | 180.0° |
| H4 | C4 | C3 | N1 | 1.0° | 0.0° |
| H4 | C4 | C3 | C44 | 178.8° | 180.0° |
| N1 | C3 | C44 | C45 | 0.0° | 0.0° |
| C3 | N1 | C87 | C2 | 0.1° | 0.3° |
| C3 | N1 | C87 | C85 | 179.8° | 179.1° |
| C44 | C3 | N1 | C87 | 0.1° | 0.0° |
| C3 | C44 | C45 | C2 | 0.2° | 0.3° |
| C3 | C44 | C45 | H45 | 179.8° | 179.8° |
| N1 | C87 | C2 | C45 | 0.2° | 0.6° |
| N1 | C87 | C2 | C85 | 179.7° | 178.8° |
| N1 | C87 | C2 | C47 | 179.7° | 179.9° |
| N1 | C87 | C85 | C51 | 179.4° | 179.9° |
| N1 | C87 | C85 | H85 | 0.5° | 0.7° |
| C44 | C45 | C2 | H45 | 180.0° | 180.0° |
| C44 | C45 | C2 | C87 | 0.3° | 0.5° |
| C44 | C45 | C2 | C47 | 179.6° | 179.9° |
| C45 | C2 | C87 | C47 | 179.9° | 179.5° |
| C45 | C2 | C47 | C49 | 179.3° | 180.0° |
| C45 | C2 | C47 | H47 | 0.7° | 0.1° |
| C45 | C2 | C87 | C85 | 179.6° | 179.4° |
| H45 | C45 | C2 | C87 | 179.7° | 179.5° |
| H45 | C45 | C2 | C47 | 0.4° | 0.0° |
| C87 | C2 | C47 | C49 | 0.8° | 0.5° |
| C87 | C2 | C47 | H47 | 179.2° | 179.5° |
| C2 | C87 | C85 | C51 | 0.8° | 1.1° |
| C2 | C87 | C85 | H85 | 179.2° | 179.5° |
| C2 | C47 | C49 | H47 | 180.0° | 180.0° |
| C2 | C47 | C49 | C51 | 1.4° | 0.0° |
| C2 | C47 | C49 | H49 | 178.7° | 180.0° |
| C47 | C2 | C87 | C85 | 0.5° | 1.1° |
| C47 | C49 | C51 | H49 | 180.0° | 180.0° |
| C47 | C49 | C51 | C85 | 1.6° | 0.1° |
| C47 | C49 | C51 | N52 | 177.5° | 180.0° |
| H47 | C47 | C49 | C51 | 178.6° | 180.0° |
| H47 | C47 | C49 | H49 | 1.3° | 0.0° |
| C49 | C51 | C85 | N52 | 175.7° | 180.0° |
| C49 | C51 | C85 | C87 | 1.3° | 0.7° |
| C49 | C51 | C85 | H85 | 178.7° | 179.9° |
| C49 | C51 | N52 | C54 | 178.6° | 34.7° |
| C49 | C51 | N52 | HN52 | 1.4° | 145.2° |
| H49 | C49 | C51 | C85 | 178.4° | 179.9° |
| H49 | C49 | C51 | N52 | 2.5° | 0.0° |
| C51 | C85 | C87 | H85 | 180.0° | 179.4° |
| C85 | C51 | N52 | C54 | 5.7° | 145.3° |
| C85 | C51 | N52 | HN52 | 174.3° | 34.7° |
| N52 | C51 | C85 | C87 | 177.0° | 179.4° |
| N52 | C51 | C85 | H85 | 3.0° | 0.0° |
| C51 | N52 | C54 | HN52 | 180.0° | 180.0° |
| C51 | N52 | C54 | O84 | 6.1° | 5.2° |
| C51 | N52 | C54 | C55 | 176.0° | 174.9° |
| N52 | C54 | O84 | C55 | 177.9° | 180.0° |
| N52 | C54 | C55 | C58 | 179.7° | 180.0° |
| N52 | C54 | C55 | H55 | 60.3° | 60.0° |
| N52 | C54 | C55 | H55A | 60.6° | 60.0° |
| HN52 | N52 | C54 | O84 | 173.9° | 174.9° |
| HN52 | N52 | C54 | C55 | 4.0° | 5.1° |
| O84 | C54 | C55 | C58 | 2.3° | 0.0° |
| O84 | C54 | C55 | H55 | 117.7° | 119.9° |
| O84 | C54 | C55 | H55A | 121.3° | 120.0° |
| C54 | C55 | C58 | H55 | 120.0° | 120.0° |
| C54 | C55 | C58 | H55A | 119.1° | 120.0° |
| C54 | C55 | H55 | H55A | 119.1° | 120.0° |
| C54 | C55 | C58 | N61 | 129.8° | 180.0° |
| C54 | C55 | C58 | H58 | 9.8° | 60.0° |
| C54 | C55 | C58 | H58A | 111.1° | 60.0° |
| C58 | C55 | H55 | H55A | 119.1° | 120.1° |
| C55 | C58 | N61 | H58 | 120.0° | 120.0° |
| C55 | C58 | N61 | H58A | 119.1° | 120.0° |
| C55 | C58 | H58 | H58A | 119.2° | 120.0° |
| C55 | C58 | N61 | C63 | 166.8° | 169.7° |
| C55 | C58 | N61 | C75 | 32.0° | 66.1° |
| H55 | C55 | C58 | N61 | 110.2° | 60.0° |
| H55 | C55 | C58 | H58 | 129.8° | 180.0° |
| H55 | C55 | C58 | H58A | 8.9° | 60.0° |
| H55A | C55 | C58 | N61 | 10.8° | 60.1° |
| H55A | C55 | C58 | H58 | 109.2° | 59.9° |
| H55A | C55 | C58 | H58A | 129.9° | 180.0° |
| N61 | C58 | H58 | H58A | 119.1° | 120.0° |
| C58 | N61 | C63 | C75 | 136.5° | 124.1° |
| C58 | N61 | C63 | C77 | 53.0° | 54.1° |
| C58 | N61 | C63 | C66 | 167.7° | 174.1° |
| C58 | N61 | C63 | H63 | 69.6° | 65.9° |
| C58 | N61 | C75 | C72 | 168.3° | 174.1° |
| C58 | N61 | C75 | H75 | 71.7° | 65.8° |
| C58 | N61 | C75 | H75A | 48.9° | 54.1° |
| H58 | C58 | N61 | C63 | 73.2° | 49.7° |
| H58 | C58 | N61 | C75 | 152.0° | 173.9° |
| H58A | C58 | N61 | C63 | 47.6° | 70.3° |
| H58A | C58 | N61 | C75 | 87.1° | 53.9° |
| N61 | C63 | C77 | C66 | 116.5° | 120.0° |
| N61 | C63 | C77 | H63 | 120.9° | 120.0° |
| N61 | C63 | C66 | H63 | 120.9° | 120.0° |
| N61 | C63 | C77 | C80 | 151.7° | 56.0° |
| N61 | C63 | C77 | H77 | 88.3° | 64.0° |
| N61 | C63 | C77 | H77A | 33.2° | 176.0° |
| N61 | C63 | C66 | C69 | 56.9° | 59.2° |
| N61 | C63 | C66 | H66 | 63.1° | 60.8° |
| N61 | C63 | C66 | H66A | 176.3° | 179.1° |
| C63 | N61 | C75 | C72 | 57.7° | 61.7° |
| C63 | N61 | C75 | H75 | 62.3° | 58.3° |
| C63 | N61 | C75 | H75A | 177.0° | 178.2° |
| C75 | N61 | C63 | C77 | 170.5° | 178.3° |
| C75 | N61 | C63 | C66 | 55.8° | 61.7° |
| C75 | N61 | C63 | H63 | 67.0° | 58.3° |
| N61 | C75 | C72 | C69 | 58.1° | 59.2° |
| N61 | C75 | C72 | H75 | 120.0° | 120.0° |
| N61 | C75 | C72 | H75A | 119.4° | 120.0° |
| N61 | C75 | C72 | H72 | 61.9° | 60.8° |
| N61 | C75 | C72 | H72A | 178.5° | 179.2° |
| N61 | C75 | H75 | H75A | 119.4° | 119.9° |
| C77 | C63 | C66 | H63 | 122.4° | 120.0° |
| C63 | C77 | C80 | H77 | 120.0° | 120.0° |
| C63 | C77 | C80 | H77A | 118.5° | 120.0° |
| C63 | C77 | H77 | H77A | 118.6° | 120.0° |
| C63 | C77 | C80 | H80 | 14.3° | 64.8° |
| C63 | C77 | C80 | H80A | 134.3° | 175.1° |
| C63 | C77 | C80 | H80B | 105.7° | 55.2° |
| C77 | C63 | C66 | C69 | 173.6° | 179.2° |
| C77 | C63 | C66 | H66 | 53.6° | 59.2° |
| C77 | C63 | C66 | H66A | 67.0° | 60.9° |
| C66 | C63 | C77 | C80 | 91.8° | 64.1° |
| C66 | C63 | C77 | H77 | 28.2° | 176.0° |
| C66 | C63 | C77 | H77A | 149.7° | 56.0° |
| C63 | C66 | C69 | H66 | 120.0° | 120.0° |
| C63 | C66 | C69 | H66A | 119.4° | 119.9° |
| C63 | C66 | H66 | H66A | 119.4° | 120.0° |
| C63 | C66 | C69 | C72 | 60.4° | 57.7° |
| C63 | C66 | C69 | H69 | 179.5° | 177.6° |
| C63 | C66 | C69 | H69A | 59.9° | 62.2° |
| H63 | C63 | C77 | C80 | 30.7° | 175.9° |
| H63 | C63 | C77 | H77 | 150.7° | 55.9° |
| H63 | C63 | C77 | H77A | 87.8° | 64.0° |
| H63 | C63 | C66 | C69 | 64.0° | 60.8° |
| H63 | C63 | C66 | H66 | 176.0° | 179.2° |
| H63 | C63 | C66 | H66A | 55.3° | 59.1° |
| C80 | C77 | H77 | H77A | 118.6° | 120.0° |
| C77 | C80 | H80 | H80A | 120.0° | 120.0° |
| C77 | C80 | H80 | H80B | 120.0° | 120.0° |
| C77 | C80 | H80A | H80B | 120.0° | 119.9° |
| H77 | C77 | C80 | H80 | 105.7° | 55.1° |
| H77 | C77 | C80 | H80A | 14.3° | 64.9° |
| H77 | C77 | C80 | H80B | 134.3° | 175.2° |
| H77A | C77 | C80 | H80 | 132.8° | 175.1° |
| H77A | C77 | C80 | H80A | 107.2° | 55.1° |
| H77A | C77 | C80 | H80B | 12.8° | 64.8° |
| H80 | C80 | H80A | H80B | 120.0° | 120.0° |
| C69 | C66 | H66 | H66A | 119.4° | 120.1° |
| C66 | C69 | C72 | H69 | 120.0° | 119.9° |
| C66 | C69 | C72 | H69A | 120.3° | 119.9° |
| C66 | C69 | H69 | H69A | 120.3° | 120.2° |
| C66 | C69 | C72 | C75 | 59.5° | 57.7° |
| C66 | C69 | C72 | H72 | 60.5° | 62.3° |
| C66 | C69 | C72 | H72A | 179.9° | 177.6° |
| H66 | C66 | C69 | C72 | 59.6° | 62.3° |
| H66 | C66 | C69 | H69 | 60.4° | 57.6° |
| H66 | C66 | C69 | H69A | 179.9° | 177.8° |
| H66A | C66 | C69 | C72 | 179.8° | 177.5° |
| H66A | C66 | C69 | H69 | 60.2° | 62.6° |
| H66A | C66 | C69 | H69A | 59.5° | 57.7° |
| C72 | C69 | H69 | H69A | 120.3° | 120.2° |
| C69 | C72 | C75 | H72 | 120.0° | 120.0° |
| C69 | C72 | C75 | H72A | 120.4° | 120.0° |
| C69 | C72 | H72 | H72A | 120.4° | 120.0° |
| C69 | C72 | C75 | H75 | 61.9° | 60.8° |
| C69 | C72 | C75 | H75A | 177.4° | 179.2° |
| H69 | C69 | C72 | C75 | 179.5° | 177.6° |
| H69 | C69 | C72 | H72 | 59.5° | 57.6° |
| H69 | C69 | C72 | H72A | 60.1° | 62.5° |
| H69A | C69 | C72 | C75 | 60.8° | 62.2° |
| H69A | C69 | C72 | H72 | 179.1° | 177.8° |
| H69A | C69 | C72 | H72A | 59.6° | 57.8° |
| C75 | C72 | H72 | H72A | 120.4° | 120.1° |
| C72 | C75 | H75 | H75A | 119.4° | 120.0° |
| H72 | C72 | C75 | H75 | 178.1° | 179.2° |
| H72 | C72 | C75 | H75A | 57.4° | 59.2° |
| H72A | C72 | C75 | H75 | 58.5° | 59.1° |
| H72A | C72 | C75 | H75A | 62.1° | 60.9° |
