54J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| N20 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| N22 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
| C36 | S33 | sing | 1.81Å | 1.81Å | |
| F28 | C27 | sing | 1.35Å | 1.35Å | |
| C18 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.48Å | |
| C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C24 | sing | 1.47Å | 1.47Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | N15 | sing | 1.40Å | 1.40Å | |
| C26 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| O35 | S33 | doub | 1.42Å | 1.42Å | |
| N15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| S33 | N32 | sing | 1.66Å | 1.65Å | |
| S33 | O34 | doub | 1.42Å | 1.41Å | |
| C31 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N32 | sing | 1.40Å | 1.40Å | |
| C39 | F40 | sing | 1.35Å | 1.35Å | |
| C24 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N25 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N3 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N9 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | N9 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N9 | C10 | sing | 1.46Å | 1.47Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| N32 | H27 | sing | 0.97Å | 1.00Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C38 | C37 | C36 | 108.6° | 109.5° |
| C38 | C37 | H30 | 109.7° | 109.4° |
| C38 | C37 | H31 | 109.7° | 109.5° |
| C37 | C38 | H32 | 109.5° | 109.5° |
| C37 | C38 | H33 | 109.4° | 109.5° |
| C37 | C38 | H34 | 109.5° | 109.5° |
| C21 | N20 | C19 | 120.6° | 121.0° |
| N20 | C21 | N22 | 122.7° | 122.1° |
| N20 | C21 | H15 | 118.7° | 118.9° |
| N20 | C19 | C18 | 119.0° | 118.9° |
| N20 | C19 | H23 | 120.5° | 120.5° |
| C21 | N22 | C23 | 120.7° | 120.9° |
| N22 | C21 | H15 | 118.7° | 119.0° |
| C19 | C18 | C23 | 117.4° | 118.1° |
| C19 | C18 | C17 | 121.8° | 120.9° |
| C18 | C19 | H23 | 120.5° | 120.5° |
| C37 | C36 | S33 | 109.1° | 109.4° |
| C37 | C36 | H28 | 109.5° | 109.4° |
| C37 | C36 | H29 | 109.6° | 109.5° |
| C36 | C37 | H30 | 109.7° | 109.4° |
| C36 | C37 | H31 | 109.7° | 109.5° |
| N22 | C23 | C18 | 119.6° | 119.0° |
| N22 | C23 | H24 | 120.2° | 120.5° |
| C36 | S33 | O35 | 110.4° | 110.5° |
| C36 | S33 | N32 | 103.4° | 104.4° |
| C36 | S33 | O34 | 111.8° | 110.5° |
| S33 | C36 | H28 | 109.6° | 109.5° |
| S33 | C36 | H29 | 109.5° | 109.5° |
| F28 | C27 | C29 | 120.2° | 120.0° |
| F28 | C27 | C26 | 119.6° | 120.0° |
| C23 | C18 | C17 | 120.9° | 120.9° |
| C18 | C23 | H24 | 120.2° | 120.5° |
| C18 | C17 | C16 | 127.1° | 126.6° |
| C18 | C17 | C24 | 126.9° | 126.6° |
| C27 | C29 | C30 | 120.5° | 120.2° |
| C29 | C27 | C26 | 120.3° | 120.0° |
| C27 | C29 | H25 | 119.7° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C30 | C29 | H25 | 119.8° | 119.9° |
| C29 | C30 | H26 | 120.0° | 120.0° |
| C17 | C16 | N15 | 110.6° | 109.7° |
| C16 | C17 | C24 | 105.9° | 106.8° |
| C17 | C16 | H22 | 124.7° | 125.2° |
| C16 | N15 | C26 | 123.3° | 125.0° |
| C16 | N15 | C14 | 109.5° | 110.0° |
| N15 | C16 | H22 | 124.7° | 125.1° |
| C27 | C26 | N15 | 119.7° | 120.0° |
| C27 | C26 | C39 | 119.3° | 119.9° |
| C17 | C24 | C14 | 107.1° | 105.9° |
| C17 | C24 | N25 | 132.7° | 133.6° |
| C30 | C31 | C39 | 119.5° | 119.9° |
| C30 | C31 | N32 | 119.3° | 120.0° |
| C31 | C30 | H26 | 120.0° | 119.9° |
| N15 | C26 | C39 | 121.0° | 120.1° |
| C26 | N15 | C14 | 127.2° | 125.0° |
| C26 | C39 | C31 | 120.4° | 119.9° |
| C26 | C39 | F40 | 121.0° | 120.0° |
| O35 | S33 | N32 | 105.9° | 104.3° |
| O35 | S33 | O34 | 119.6° | 121.1° |
| N15 | C14 | C24 | 106.9° | 107.5° |
| N15 | C14 | C13 | 135.4° | 133.4° |
| N32 | S33 | O34 | 104.0° | 104.3° |
| S33 | N32 | C31 | 121.7° | 120.0° |
| S33 | N32 | H27 | 106.3° | 120.0° |
| C39 | C31 | N32 | 121.2° | 120.0° |
| C31 | C39 | F40 | 118.6° | 120.1° |
| C31 | N32 | H27 | 106.4° | 120.0° |
| C14 | C24 | N25 | 120.2° | 120.5° |
| C24 | C14 | C13 | 117.6° | 119.1° |
| C24 | N25 | C11 | 124.3° | 121.4° |
| C14 | C13 | C12 | 119.8° | 118.4° |
| C14 | C13 | H14 | 120.1° | 120.8° |
| N25 | C11 | C12 | 118.7° | 121.1° |
| N25 | C11 | N9 | 117.2° | 119.5° |
| C13 | C12 | C11 | 119.3° | 119.6° |
| C12 | C13 | H14 | 120.1° | 120.8° |
| C13 | C12 | H21 | 120.4° | 120.1° |
| C5 | C4 | N3 | 109.6° | 109.6° |
| C4 | C5 | C6 | 109.3° | 109.3° |
| C5 | C4 | H2 | 109.4° | 109.5° |
| C5 | C4 | H3 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | N3 | C2 | 111.3° | 111.0° |
| C4 | N3 | C8 | 110.2° | 111.2° |
| N3 | C4 | H2 | 109.4° | 109.5° |
| N3 | C4 | H3 | 109.4° | 109.4° |
| C12 | C11 | N9 | 124.0° | 119.5° |
| C11 | C12 | H21 | 120.3° | 120.3° |
| C11 | N9 | C6 | 120.5° | 120.0° |
| C11 | N9 | C10 | 120.0° | 120.0° |
| C5 | C6 | N9 | 108.0° | 109.5° |
| C5 | C6 | C7 | 109.1° | 109.2° |
| C6 | C5 | H4 | 109.5° | 109.5° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| N3 | C2 | C1 | 110.4° | 109.5° |
| C2 | N3 | C8 | 110.6° | 111.0° |
| N3 | C2 | H19 | 109.3° | 109.4° |
| N3 | C2 | H20 | 109.2° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.2° | 109.5° |
| C1 | C2 | H20 | 109.2° | 109.5° |
| N9 | C6 | C7 | 112.5° | 109.5° |
| C6 | N9 | C10 | 119.4° | 120.0° |
| N9 | C6 | H6 | 109.5° | 109.6° |
| C6 | C7 | C8 | 108.2° | 109.3° |
| C7 | C6 | H6 | 108.8° | 109.6° |
| C6 | C7 | H7 | 109.8° | 109.5° |
| C6 | C7 | H8 | 109.8° | 109.5° |
| N3 | C8 | C7 | 108.8° | 109.5° |
| N3 | C8 | H9 | 109.7° | 109.5° |
| N3 | C8 | H10 | 109.6° | 109.5° |
| C8 | C7 | H7 | 109.8° | 109.5° |
| C8 | C7 | H8 | 109.8° | 109.5° |
| C7 | C8 | H9 | 109.6° | 109.4° |
| C7 | C8 | H10 | 109.7° | 109.4° |
| N9 | C10 | H11 | 109.5° | 109.5° |
| N9 | C10 | H12 | 109.4° | 109.4° |
| N9 | C10 | H13 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.4° |
| H16 | C1 | H18 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.4° | 109.4° |
| H19 | C2 | H20 | 109.5° | 109.4° |
| H28 | C36 | H29 | 109.5° | 109.5° |
| H30 | C37 | H31 | 109.5° | 109.5° |
| H32 | C38 | H33 | 109.5° | 109.5° |
| H32 | C38 | H34 | 109.4° | 109.4° |
| H33 | C38 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C38 | C37 | C36 | H30 | 119.9° | 120.0° |
| C38 | C37 | C36 | H31 | 119.9° | 120.0° |
| C38 | C37 | C36 | S33 | 167.1° | 180.0° |
| C38 | C37 | C36 | H28 | 73.0° | 60.0° |
| C38 | C37 | C36 | H29 | 47.2° | 60.0° |
| C38 | C37 | H30 | H31 | 120.4° | 120.0° |
| C37 | C38 | H32 | H33 | 120.0° | 120.1° |
| C37 | C38 | H32 | H34 | 120.0° | 120.0° |
| C37 | C38 | H33 | H34 | 120.0° | 120.0° |
| N20 | C21 | N22 | H15 | 180.0° | 179.7° |
| C21 | N20 | C19 | C18 | 0.1° | 0.5° |
| N20 | C21 | N22 | C23 | 0.1° | 0.3° |
| C21 | N20 | C19 | H23 | 179.9° | 179.8° |
| C19 | N20 | C21 | N22 | 0.4° | 0.1° |
| N20 | C19 | C18 | H23 | 180.0° | 179.3° |
| N20 | C19 | C18 | C23 | 0.6° | 0.8° |
| N20 | C19 | C18 | C17 | 178.7° | 179.7° |
| C19 | N20 | C21 | H15 | 179.5° | 179.8° |
| C21 | N22 | C23 | C18 | 0.6° | 0.0° |
| C21 | N22 | C23 | H24 | 179.4° | 179.4° |
| C19 | C18 | C23 | N22 | 0.9° | 0.5° |
| C19 | C18 | C23 | C17 | 178.1° | 179.5° |
| C19 | C18 | C17 | C16 | 17.8° | 129.5° |
| C19 | C18 | C17 | C24 | 164.0° | 50.5° |
| C19 | C18 | C23 | H24 | 179.1° | 179.9° |
| C37 | C36 | S33 | H28 | 119.9° | 120.0° |
| C37 | C36 | S33 | H29 | 119.9° | 120.0° |
| C37 | C36 | S33 | O35 | 57.4° | 68.4° |
| C37 | C36 | S33 | N32 | 170.3° | 180.0° |
| C37 | C36 | S33 | O34 | 78.4° | 68.4° |
| C37 | C36 | H28 | H29 | 120.2° | 120.0° |
| C36 | C37 | H30 | H31 | 120.4° | 120.0° |
| C36 | C37 | C38 | H32 | 180.0° | 60.0° |
| C36 | C37 | C38 | H33 | 60.0° | 180.0° |
| C36 | C37 | C38 | H34 | 60.0° | 60.0° |
| N22 | C23 | C18 | H24 | 180.0° | 179.4° |
| N22 | C23 | C18 | C17 | 179.0° | 180.0° |
| C23 | N22 | C21 | H15 | 179.9° | 180.0° |
| C36 | S33 | O35 | N32 | 111.3° | 111.7° |
| C36 | S33 | O35 | O34 | 131.9° | 131.6° |
| C36 | S33 | N32 | O34 | 117.0° | 116.0° |
| C36 | S33 | N32 | C31 | 68.2° | 60.4° |
| C36 | S33 | N32 | H27 | 170.1° | 119.7° |
| S33 | C36 | H28 | H29 | 120.2° | 120.0° |
| S33 | C36 | C37 | H30 | 47.2° | 60.0° |
| S33 | C36 | C37 | H31 | 73.0° | 60.0° |
| F28 | C27 | C29 | C26 | 178.8° | 179.9° |
| F28 | C27 | C29 | C30 | 179.8° | 180.0° |
| F28 | C27 | C26 | N15 | 1.5° | 0.0° |
| F28 | C27 | C26 | C39 | 179.2° | 179.7° |
| F28 | C27 | C29 | H25 | 0.2° | 0.1° |
| C23 | C18 | C17 | C16 | 160.2° | 50.0° |
| C23 | C18 | C17 | C24 | 17.9° | 130.0° |
| C23 | C18 | C19 | H23 | 179.4° | 179.9° |
| C18 | C17 | C16 | C24 | 178.4° | 180.0° |
| C18 | C17 | C16 | N15 | 178.5° | 180.0° |
| C18 | C17 | C24 | C14 | 178.6° | 180.0° |
| C18 | C17 | C24 | N25 | 2.1° | 0.0° |
| C18 | C17 | C16 | H22 | 1.6° | 0.1° |
| C17 | C18 | C19 | H23 | 1.3° | 0.5° |
| C17 | C18 | C23 | H24 | 1.0° | 0.6° |
| C27 | C29 | C30 | H25 | 180.0° | 179.9° |
| C27 | C29 | C30 | C31 | 0.1° | 0.0° |
| C29 | C27 | C26 | N15 | 179.7° | 179.9° |
| C29 | C27 | C26 | C39 | 2.0° | 0.2° |
| C27 | C29 | C30 | H26 | 179.9° | 180.0° |
| C30 | C29 | C27 | C26 | 1.4° | 0.1° |
| C29 | C30 | C31 | H26 | 180.0° | 180.0° |
| C29 | C30 | C31 | C39 | 0.6° | 0.2° |
| C29 | C30 | C31 | N32 | 179.1° | 180.0° |
| C17 | C16 | N15 | H22 | 180.0° | 179.9° |
| C17 | C16 | N15 | C26 | 178.5° | 180.0° |
| C17 | C16 | N15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C24 | C14 | 0.1° | 0.0° |
| C16 | C17 | C24 | N25 | 179.5° | 180.0° |
| C16 | N15 | C26 | C27 | 62.4° | 89.8° |
| N15 | C16 | C17 | C24 | 0.0° | 0.0° |
| C16 | N15 | C26 | C14 | 178.1° | 179.9° |
| C16 | N15 | C26 | C39 | 115.2° | 90.0° |
| C16 | N15 | C14 | C24 | 0.2° | 0.0° |
| C16 | N15 | C14 | C13 | 179.4° | 180.0° |
| C27 | C26 | N15 | C39 | 177.7° | 179.8° |
| C27 | C26 | N15 | C14 | 119.4° | 90.3° |
| C27 | C26 | C39 | C31 | 1.3° | 0.5° |
| C27 | C26 | C39 | F40 | 179.3° | 179.8° |
| C26 | C27 | C29 | H25 | 178.5° | 180.0° |
| C17 | C24 | C14 | N15 | 0.2° | 0.0° |
| C17 | C24 | C14 | N25 | 179.4° | 180.0° |
| C17 | C24 | C14 | C13 | 179.5° | 180.0° |
| C17 | C24 | N25 | C11 | 179.6° | 179.6° |
| C24 | C17 | C16 | H22 | 180.0° | 179.9° |
| C30 | C31 | C39 | C26 | 0.0° | 0.5° |
| C30 | C31 | N32 | S33 | 104.3° | 35.5° |
| C30 | C31 | C39 | N32 | 178.5° | 179.7° |
| C30 | C31 | C39 | F40 | 179.5° | 179.7° |
| C31 | C30 | C29 | H25 | 179.8° | 180.0° |
| C30 | C31 | N32 | H27 | 134.0° | 144.4° |
| N15 | C26 | C39 | C31 | 179.0° | 179.8° |
| N15 | C26 | C39 | F40 | 1.6° | 0.0° |
| C26 | N15 | C14 | C24 | 178.5° | 179.9° |
| C26 | N15 | C14 | C13 | 1.0° | 0.1° |
| C26 | N15 | C16 | H22 | 1.4° | 0.0° |
| C39 | C26 | N15 | C14 | 62.9° | 90.0° |
| C26 | C39 | C31 | F40 | 179.4° | 179.8° |
| C26 | C39 | C31 | N32 | 178.5° | 179.8° |
| O35 | S33 | N32 | O34 | 126.9° | 127.9° |
| O35 | S33 | N32 | C31 | 47.9° | 55.6° |
| O35 | S33 | N32 | H27 | 73.7° | 124.2° |
| O35 | S33 | C36 | H28 | 177.4° | 51.5° |
| O35 | S33 | C36 | H29 | 62.5° | 171.6° |
| N15 | C14 | C24 | C13 | 179.7° | 180.0° |
| N15 | C14 | C24 | N25 | 179.7° | 180.0° |
| N15 | C14 | C13 | C12 | 179.9° | 180.0° |
| N15 | C14 | C13 | H14 | 0.1° | 0.3° |
| C14 | N15 | C16 | H22 | 179.9° | 179.9° |
| S33 | N32 | C31 | C39 | 77.2° | 144.2° |
| S33 | N32 | C31 | H27 | 121.7° | 179.9° |
| N32 | S33 | C36 | H28 | 69.7° | 60.0° |
| N32 | S33 | C36 | H29 | 50.4° | 60.0° |
| O34 | S33 | N32 | C31 | 174.9° | 176.4° |
| O34 | S33 | N32 | H27 | 53.2° | 3.7° |
| O34 | S33 | C36 | H28 | 41.6° | 171.6° |
| O34 | S33 | C36 | H29 | 161.7° | 51.6° |
| C39 | C31 | C30 | H26 | 179.4° | 179.7° |
| C39 | C31 | N32 | H27 | 44.5° | 35.9° |
| N32 | C31 | C39 | F40 | 1.0° | 0.0° |
| N32 | C31 | C30 | H26 | 0.9° | 0.0° |
| C14 | C24 | N25 | C11 | 0.4° | 0.3° |
| C24 | C14 | C13 | C12 | 0.3° | 0.0° |
| C24 | C14 | C13 | H14 | 179.7° | 179.7° |
| N25 | C24 | C14 | C13 | 0.0° | 0.0° |
| C24 | N25 | C11 | C12 | 0.3° | 0.6° |
| C24 | N25 | C11 | N9 | 179.2° | 179.9° |
| C14 | C13 | C12 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C14 | C13 | C12 | H21 | 179.7° | 179.8° |
| N25 | C11 | C12 | C13 | 0.0° | 0.6° |
| N25 | C11 | C12 | N9 | 178.8° | 179.5° |
| N25 | C11 | N9 | C6 | 11.5° | 165.7° |
| N25 | C11 | N9 | C10 | 165.4° | 14.2° |
| N25 | C11 | C12 | H21 | 180.0° | 179.4° |
| C13 | C12 | C11 | H21 | 180.0° | 179.9° |
| C13 | C12 | C11 | N9 | 178.8° | 179.9° |
| C5 | C4 | N3 | H2 | 120.0° | 120.0° |
| C5 | C4 | N3 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C5 | C4 | N3 | C2 | 175.2° | 174.1° |
| C4 | C5 | C6 | N9 | 180.0° | 177.5° |
| C4 | C5 | C6 | C7 | 57.4° | 57.7° |
| C5 | C4 | N3 | C8 | 61.8° | 61.7° |
| C5 | C4 | H2 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | H5 | 120.1° | 120.1° |
| C4 | C5 | C6 | H6 | 61.2° | 62.3° |
| N3 | C4 | C5 | C6 | 58.0° | 59.2° |
| C4 | N3 | C2 | C8 | 122.8° | 124.3° |
| C4 | N3 | C2 | C1 | 162.8° | 65.8° |
| C4 | N3 | C8 | C7 | 64.3° | 61.7° |
| N3 | C4 | H2 | H3 | 119.9° | 119.9° |
| N3 | C4 | C5 | H4 | 61.9° | 60.8° |
| N3 | C4 | C5 | H5 | 178.0° | 179.1° |
| C4 | N3 | C8 | H9 | 55.6° | 58.3° |
| C4 | N3 | C8 | H10 | 175.8° | 178.3° |
| C4 | N3 | C2 | H19 | 77.1° | 174.2° |
| C4 | N3 | C2 | H20 | 42.6° | 54.3° |
| C12 | C11 | N9 | C6 | 169.7° | 13.8° |
| C12 | C11 | N9 | C10 | 13.4° | 166.3° |
| C11 | C12 | C13 | H14 | 179.6° | 180.0° |
| C11 | N9 | C6 | C5 | 90.5° | 125.7° |
| C11 | N9 | C6 | C10 | 176.9° | 179.9° |
| C11 | N9 | C6 | C7 | 149.0° | 114.6° |
| C11 | N9 | C6 | H6 | 27.9° | 5.5° |
| C11 | N9 | C10 | H11 | 180.0° | 89.9° |
| C11 | N9 | C10 | H12 | 60.0° | 30.1° |
| C11 | N9 | C10 | H13 | 60.0° | 150.0° |
| N9 | C11 | C12 | H21 | 1.2° | 0.0° |
| C5 | C6 | N9 | C7 | 120.5° | 119.7° |
| C5 | C6 | N9 | H6 | 118.4° | 120.1° |
| C5 | C6 | C7 | H6 | 118.6° | 119.9° |
| C5 | C6 | C7 | C8 | 59.6° | 57.6° |
| C5 | C6 | N9 | C10 | 86.4° | 54.2° |
| C6 | C5 | C4 | H2 | 62.0° | 179.2° |
| C6 | C5 | C4 | H3 | 178.0° | 60.8° |
| C6 | C5 | H4 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | H7 | 60.2° | 62.3° |
| C5 | C6 | C7 | H8 | 179.4° | 177.6° |
| N3 | C2 | C1 | H19 | 120.1° | 120.0° |
| N3 | C2 | C1 | H20 | 120.1° | 120.0° |
| C2 | N3 | C8 | C7 | 172.3° | 174.2° |
| C2 | N3 | C4 | H2 | 64.8° | 54.1° |
| C2 | N3 | C4 | H3 | 55.2° | 65.8° |
| C2 | N3 | C8 | H9 | 67.8° | 65.8° |
| C2 | N3 | C8 | H10 | 52.4° | 54.1° |
| N3 | C2 | C1 | H16 | 180.0° | 60.0° |
| N3 | C2 | C1 | H17 | 60.0° | 60.0° |
| N3 | C2 | C1 | H18 | 60.0° | 180.0° |
| N3 | C2 | H19 | H20 | 119.6° | 119.9° |
| C1 | C2 | N3 | C8 | 74.4° | 170.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.1° |
| C2 | C1 | H17 | H18 | 120.0° | 120.1° |
| C1 | C2 | H19 | H20 | 119.6° | 120.0° |
| N9 | C6 | C7 | H6 | 121.5° | 120.2° |
| N9 | C6 | C7 | C8 | 179.4° | 177.5° |
| N9 | C6 | C5 | H4 | 60.0° | 57.6° |
| N9 | C6 | C5 | H5 | 60.1° | 62.5° |
| N9 | C6 | C7 | H7 | 59.7° | 57.6° |
| N9 | C6 | C7 | H8 | 60.8° | 62.5° |
| C6 | N9 | C10 | H11 | 3.1° | 90.0° |
| C6 | N9 | C10 | H12 | 116.9° | 150.0° |
| C6 | N9 | C10 | H13 | 123.1° | 30.1° |
| C6 | C7 | C8 | N3 | 62.6° | 59.2° |
| C6 | C7 | C8 | H7 | 119.8° | 119.9° |
| C6 | C7 | C8 | H8 | 119.8° | 120.0° |
| C7 | C6 | N9 | C10 | 34.1° | 65.4° |
| C7 | C6 | C5 | H4 | 62.6° | 62.3° |
| C7 | C6 | C5 | H5 | 177.4° | 177.6° |
| C6 | C7 | H7 | H8 | 120.6° | 120.1° |
| C6 | C7 | C8 | H9 | 57.3° | 60.9° |
| C6 | C7 | C8 | H10 | 177.5° | 179.2° |
| N3 | C8 | C7 | H9 | 119.9° | 120.0° |
| N3 | C8 | C7 | H10 | 119.9° | 120.1° |
| C8 | N3 | C4 | H2 | 58.3° | 178.2° |
| C8 | N3 | C4 | H3 | 178.2° | 58.3° |
| N3 | C8 | C7 | H7 | 57.2° | 60.8° |
| N3 | C8 | C7 | H8 | 177.6° | 179.1° |
| N3 | C8 | H9 | H10 | 120.3° | 120.0° |
| C8 | N3 | C2 | H19 | 45.7° | 49.9° |
| C8 | N3 | C2 | H20 | 165.4° | 70.0° |
| C8 | C7 | C6 | H6 | 59.0° | 62.3° |
| C8 | C7 | H7 | H8 | 120.6° | 120.1° |
| C7 | C8 | H9 | H10 | 120.3° | 119.9° |
| C10 | N9 | C6 | H6 | 155.2° | 174.4° |
| N9 | C10 | H11 | H12 | 120.0° | 120.0° |
| N9 | C10 | H11 | H13 | 120.0° | 120.0° |
| N9 | C10 | H12 | H13 | 120.0° | 119.9° |
| H2 | C4 | C5 | H4 | 178.0° | 59.3° |
| H2 | C4 | C5 | H5 | 58.0° | 60.9° |
| H3 | C4 | C5 | H4 | 58.1° | 179.2° |
| H3 | C4 | C5 | H5 | 62.0° | 59.1° |
| H4 | C5 | C6 | H6 | 178.8° | 177.8° |
| H5 | C5 | C6 | H6 | 58.8° | 57.7° |
| H6 | C6 | C7 | H7 | 178.8° | 177.8° |
| H6 | C6 | C7 | H8 | 60.8° | 57.7° |
| H7 | C7 | C8 | H9 | 177.1° | 179.2° |
| H7 | C7 | C8 | H10 | 62.7° | 59.3° |
| H8 | C7 | C8 | H9 | 62.5° | 59.1° |
| H8 | C7 | C8 | H10 | 57.7° | 60.8° |
| H11 | C10 | H12 | H13 | 120.0° | 120.1° |
| H14 | C13 | C12 | H21 | 0.4° | 0.1° |
| H16 | C1 | H17 | H18 | 120.0° | 119.9° |
| H16 | C1 | C2 | H19 | 59.9° | NaN° |
| H16 | C1 | C2 | H20 | 59.9° | 60.0° |
| H17 | C1 | C2 | H19 | 179.9° | 60.0° |
| H17 | C1 | C2 | H20 | 60.1° | NaN° |
| H18 | C1 | C2 | H19 | 60.2° | 60.0° |
| H18 | C1 | C2 | H20 | 179.9° | 60.0° |
| H25 | C29 | C30 | H26 | 0.1° | 0.1° |
| H28 | C36 | C37 | H30 | 167.2° | 180.0° |
| H28 | C36 | C37 | H31 | 46.9° | 60.0° |
| H29 | C36 | C37 | H30 | 72.7° | 60.0° |
| H29 | C36 | C37 | H31 | 167.1° | 180.0° |
| H30 | C37 | C38 | H32 | 60.1° | 60.0° |
| H30 | C37 | C38 | H33 | 59.9° | 60.1° |
| H30 | C37 | C38 | H34 | 179.9° | 179.9° |
| H31 | C37 | C38 | H32 | 60.1° | NaN° |
| H31 | C37 | C38 | H33 | 179.9° | 60.0° |
| H31 | C37 | C38 | H34 | 59.9° | 60.0° |
| H32 | C38 | H33 | H34 | 120.0° | 120.0° |
