M8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O5 | sing | 1.45Å | 1.44Å | |
| O5 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | O4 | doub | 1.22Å | 1.25Å | |
| C18 | N4 | sing | 1.35Å | 1.32Å | |
| N4 | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.57Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C17 | sing | 1.53Å | 1.58Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| C12 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | N2 | sing | 1.37Å | 1.32Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| N2 | C9 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.42Å | |
| C11 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | BR1 | sing | 1.89Å | 2.05Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C7 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.45Å | |
| C1 | C25 | sing | 1.53Å | 1.60Å | |
| C25 | C26 | sing | 1.51Å | 1.47Å | |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.37Å | 1.40Å | |
| N1 | C3 | sing | 1.49Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C34 | sing | 1.51Å | 1.47Å | |
| C4 | C6 | sing | 1.53Å | 1.56Å | |
| C4 | C35 | sing | 1.53Å | 1.59Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C34 | O6 | doub | 1.21Å | 1.24Å | |
| C34 | N5 | sing | 1.37Å | 1.39Å | |
| N5 | C37 | sing | 1.48Å | 1.49Å | |
| C37 | C36 | sing | 1.50Å | 1.43Å | |
| C36 | C33 | doub | 1.31Å | 1.40Å | |
| C33 | C32 | sing | 1.51Å | 1.40Å | |
| C32 | C29 | sing | 1.51Å | 1.46Å | |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N1 | HA | sing | 0.97Å | 1.00Å | |
| C3 | HB | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.08Å | |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O5 | C18 | 111.9° | 117.0° |
| O5 | C19 | H191 | 109.5° | 109.5° |
| O5 | C19 | H192 | 109.5° | 109.4° |
| O5 | C19 | H193 | 109.5° | 109.5° |
| O5 | C18 | O4 | 122.7° | 120.0° |
| O5 | C18 | N4 | 117.4° | 120.0° |
| O4 | C18 | N4 | 119.8° | 120.0° |
| C18 | N4 | C13 | 126.0° | 120.0° |
| C18 | N4 | H4 | 117.0° | 120.0° |
| N4 | C13 | C14 | 110.6° | 109.5° |
| N4 | C13 | C12 | 106.2° | 109.4° |
| C13 | N4 | H4 | 117.0° | 120.0° |
| N4 | C13 | H13 | 107.8° | 109.5° |
| C14 | C13 | C12 | 117.8° | 109.5° |
| C13 | C14 | C16 | 104.1° | 109.5° |
| C13 | C14 | C17 | 113.2° | 109.4° |
| C13 | C14 | C15 | 110.7° | 109.5° |
| C14 | C13 | H13 | 107.2° | 109.5° |
| C13 | C12 | O3 | 123.2° | 120.0° |
| C13 | C12 | N3 | 113.3° | 120.0° |
| C12 | C13 | H13 | 106.8° | 109.5° |
| C16 | C14 | C17 | 111.0° | 109.5° |
| C16 | C14 | C15 | 106.8° | 109.5° |
| C14 | C16 | H161 | 109.5° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.4° |
| C14 | C16 | H163 | 109.5° | 109.5° |
| C17 | C14 | C15 | 110.6° | 109.5° |
| C14 | C17 | H171 | 109.5° | 109.5° |
| C14 | C17 | H172 | 109.5° | 109.4° |
| C14 | C17 | H173 | 109.5° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| O3 | C12 | N3 | 123.3° | 120.0° |
| C12 | N3 | N2 | 119.8° | 120.1° |
| C12 | N3 | H3 | 120.1° | 120.0° |
| N3 | N2 | C10 | 109.6° | 111.0° |
| N3 | N2 | C9 | 110.3° | 111.0° |
| N2 | N3 | H3 | 120.1° | 119.9° |
| C10 | N2 | C9 | 107.7° | 111.0° |
| N2 | C10 | C11 | 114.0° | 109.5° |
| N2 | C10 | H101 | 108.3° | 109.5° |
| N2 | C10 | H102 | 108.3° | 109.5° |
| N2 | C9 | C8 | 112.8° | 109.5° |
| N2 | C9 | H91C | 108.6° | 109.5° |
| N2 | C9 | H92C | 108.6° | 109.5° |
| C10 | C11 | C20 | 120.4° | 120.0° |
| C10 | C11 | C24 | 119.6° | 120.0° |
| C11 | C10 | H101 | 108.3° | 109.4° |
| C11 | C10 | H102 | 108.3° | 109.4° |
| C20 | C11 | C24 | 120.0° | 120.0° |
| C11 | C20 | C21 | 117.8° | 120.0° |
| C11 | C20 | H20 | 121.1° | 120.0° |
| C11 | C24 | C23 | 120.6° | 120.0° |
| C11 | C24 | H24 | 119.7° | 120.0° |
| C20 | C21 | C22 | 122.4° | 120.0° |
| C21 | C20 | H20 | 121.1° | 120.0° |
| C20 | C21 | H21 | 118.8° | 120.0° |
| C21 | C22 | BR1 | 118.5° | 120.0° |
| C21 | C22 | C23 | 118.9° | 120.0° |
| C22 | C21 | H21 | 118.8° | 120.0° |
| BR1 | C22 | C23 | 122.6° | 120.0° |
| C22 | C23 | C24 | 120.2° | 119.9° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C9 | C8 | C7 | 114.4° | 109.5° |
| C8 | C9 | H91C | 108.6° | 109.4° |
| C8 | C9 | H92C | 108.6° | 109.5° |
| C9 | C8 | H81C | 108.2° | 109.4° |
| C9 | C8 | H82C | 108.2° | 109.4° |
| C8 | C7 | C1 | 108.3° | 109.5° |
| C7 | C8 | H81C | 108.3° | 109.5° |
| C7 | C8 | H82C | 108.2° | 109.5° |
| C8 | C7 | H71C | 109.8° | 109.5° |
| C8 | C7 | H72C | 109.8° | 109.5° |
| C7 | C1 | O1 | 106.0° | 109.1° |
| C7 | C1 | C2 | 117.2° | 108.9° |
| C7 | C1 | C25 | 107.5° | 109.2° |
| C1 | C7 | H71C | 109.7° | 109.5° |
| C1 | C7 | H72C | 109.7° | 109.5° |
| O1 | C1 | C2 | 103.2° | 109.9° |
| O1 | C1 | C25 | 111.5° | 109.8° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C2 | C1 | C25 | 111.3° | 110.0° |
| C1 | C2 | O2 | 124.5° | 119.8° |
| C1 | C2 | N1 | 119.7° | 119.5° |
| C1 | C25 | C26 | 110.4° | 109.9° |
| C1 | C25 | H251 | 109.3° | 109.1° |
| C1 | C25 | H252 | 109.2° | 109.6° |
| C25 | C26 | C27 | 119.5° | 120.7° |
| C25 | C26 | C31 | 121.2° | 119.4° |
| C26 | C25 | H251 | 109.2° | 110.0° |
| C26 | C25 | H252 | 109.2° | 109.2° |
| O2 | C2 | N1 | 114.4° | 120.7° |
| C2 | N1 | C3 | 125.3° | 114.5° |
| C2 | N1 | HA | 117.3° | 123.2° |
| N1 | C3 | C4 | 113.6° | 109.8° |
| N1 | C3 | C34 | 105.9° | 107.6° |
| C3 | N1 | HA | 117.3° | 122.3° |
| N1 | C3 | HB | 107.8° | 110.2° |
| C4 | C3 | C34 | 113.2° | 109.9° |
| C3 | C4 | C6 | 111.9° | 109.5° |
| C3 | C4 | C35 | 107.4° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C4 | C3 | HB | 107.8° | 109.5° |
| C3 | C34 | O6 | 123.0° | 120.5° |
| C3 | C34 | N5 | 123.8° | 119.0° |
| C34 | C3 | HB | 108.2° | 109.9° |
| C6 | C4 | C35 | 106.2° | 109.5° |
| C6 | C4 | C5 | 110.1° | 109.5° |
| C4 | C6 | H61C | 109.5° | 109.5° |
| C4 | C6 | H62C | 109.5° | 109.4° |
| C4 | C6 | H63C | 109.5° | 109.4° |
| C35 | C4 | C5 | 110.3° | 109.4° |
| C4 | C35 | H351 | 109.5° | 109.5° |
| C4 | C35 | H352 | 109.5° | 109.5° |
| C4 | C35 | H353 | 109.5° | 109.4° |
| C4 | C5 | H51C | 109.5° | 109.4° |
| C4 | C5 | H52C | 109.5° | 109.4° |
| C4 | C5 | H53C | 109.5° | 109.5° |
| O6 | C34 | N5 | 113.2° | 120.5° |
| C34 | N5 | C37 | 125.3° | 115.9° |
| C34 | N5 | H5 | 117.4° | 122.1° |
| N5 | C37 | C36 | 106.6° | 109.6° |
| C37 | N5 | H5 | 117.4° | 121.9° |
| N5 | C37 | H371 | 110.2° | 109.1° |
| N5 | C37 | H372 | 110.2° | 109.7° |
| C37 | C36 | C33 | 125.8° | 121.0° |
| C36 | C37 | H371 | 110.2° | 109.0° |
| C36 | C37 | H372 | 110.2° | 110.4° |
| C37 | C36 | H36 | 117.1° | 119.6° |
| C36 | C33 | C32 | 127.3° | 121.1° |
| C33 | C36 | H36 | 117.1° | 119.4° |
| C36 | C33 | H33 | 116.4° | 119.5° |
| C33 | C32 | C29 | 119.7° | 109.0° |
| C32 | C33 | H33 | 116.3° | 119.5° |
| C33 | C32 | H321 | 106.9° | 109.5° |
| C33 | C32 | H322 | 106.9° | 110.0° |
| C32 | C29 | C28 | 119.8° | 119.9° |
| C32 | C29 | C30 | 122.7° | 120.2° |
| C29 | C32 | H321 | 106.9° | 109.2° |
| C29 | C32 | H322 | 106.8° | 109.8° |
| C28 | C29 | C30 | 117.6° | 119.8° |
| C29 | C28 | C27 | 122.8° | 120.1° |
| C29 | C28 | H28 | 118.6° | 120.5° |
| C29 | C30 | C31 | 120.6° | 120.1° |
| C29 | C30 | H30 | 119.7° | 119.7° |
| C28 | C27 | C26 | 117.6° | 120.0° |
| C27 | C28 | H28 | 118.6° | 119.4° |
| C28 | C27 | H27 | 121.2° | 120.0° |
| C27 | C26 | C31 | 119.4° | 120.0° |
| C26 | C27 | H27 | 121.2° | 120.0° |
| C26 | C31 | C30 | 122.1° | 119.9° |
| C26 | C31 | H31 | 119.0° | 120.1° |
| C31 | C30 | H30 | 119.7° | 120.2° |
| C30 | C31 | H31 | 118.9° | 119.9° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.0° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.4° | 109.5° |
| H62C | C6 | H63C | 109.4° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.5° | 109.4° |
| H51C | C5 | H53C | 109.4° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.0° |
| H321 | C32 | H322 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O5 | C18 | O4 | 7.9° | 0.1° |
| C19 | O5 | C18 | N4 | 174.7° | 180.0° |
| O5 | C19 | H191 | H192 | 120.0° | 119.9° |
| O5 | C19 | H191 | H193 | 120.0° | 120.1° |
| O5 | C19 | H192 | H193 | 120.0° | 120.0° |
| O5 | C18 | O4 | N4 | 177.3° | 180.0° |
| O5 | C18 | N4 | C13 | 172.8° | 179.9° |
| C18 | O5 | C19 | H191 | 180.0° | 180.0° |
| C18 | O5 | C19 | H192 | 60.0° | 60.1° |
| C18 | O5 | C19 | H193 | 60.0° | 59.9° |
| O5 | C18 | N4 | H4 | 7.2° | 0.0° |
| O4 | C18 | N4 | C13 | 9.8° | 0.0° |
| O4 | C18 | N4 | H4 | 170.2° | 180.0° |
| C18 | N4 | C13 | H4 | 180.0° | 180.0° |
| C18 | N4 | C13 | C14 | 121.1° | 98.5° |
| C18 | N4 | C13 | C12 | 110.0° | 141.5° |
| C18 | N4 | C13 | H13 | 4.2° | 21.6° |
| N4 | C13 | C14 | C12 | 122.3° | 119.9° |
| N4 | C13 | C14 | H13 | 117.3° | 120.0° |
| N4 | C13 | C12 | H13 | 114.9° | 120.0° |
| N4 | C13 | C14 | C16 | 67.2° | 60.3° |
| N4 | C13 | C14 | C17 | 53.5° | 179.7° |
| N4 | C13 | C14 | C15 | 178.4° | 59.8° |
| N4 | C13 | C12 | O3 | 86.1° | 13.8° |
| N4 | C13 | C12 | N3 | 88.9° | 166.2° |
| C14 | C13 | C12 | H13 | 120.6° | 120.1° |
| C13 | C14 | C16 | C17 | 122.2° | 120.0° |
| C13 | C14 | C16 | C15 | 117.2° | 120.0° |
| C13 | C14 | C17 | C15 | 125.0° | 119.9° |
| C14 | C13 | C12 | O3 | 38.5° | 106.2° |
| C14 | C13 | C12 | N3 | 146.6° | 73.8° |
| C14 | C13 | N4 | H4 | 58.9° | 81.5° |
| C13 | C14 | C16 | H161 | 180.0° | 55.6° |
| C13 | C14 | C16 | H162 | 60.0° | 175.6° |
| C13 | C14 | C16 | H163 | 60.0° | 64.4° |
| C13 | C14 | C17 | H171 | 180.0° | 58.4° |
| C13 | C14 | C17 | H172 | 60.0° | 178.3° |
| C13 | C14 | C17 | H173 | 60.0° | 61.7° |
| C13 | C14 | C15 | H151 | 180.0° | 60.0° |
| C13 | C14 | C15 | H152 | 60.0° | 179.9° |
| C13 | C14 | C15 | H153 | 60.0° | 59.9° |
| C12 | C13 | C14 | C16 | 170.4° | 59.7° |
| C12 | C13 | C14 | C17 | 68.9° | 60.4° |
| C12 | C13 | C14 | C15 | 56.0° | 179.7° |
| C13 | C12 | O3 | N3 | 174.4° | 180.0° |
| C13 | C12 | N3 | N2 | 170.5° | 174.3° |
| C12 | C13 | N4 | H4 | 70.0° | 38.5° |
| C13 | C12 | N3 | H3 | 9.4° | 5.6° |
| C16 | C14 | C17 | C15 | 118.4° | 120.0° |
| C16 | C14 | C13 | H13 | 50.1° | 179.7° |
| C14 | C16 | H161 | H162 | 120.0° | 119.9° |
| C14 | C16 | H161 | H163 | 120.0° | 120.0° |
| C14 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C14 | C17 | H171 | 63.3° | 178.4° |
| C16 | C14 | C17 | H172 | 56.7° | 61.7° |
| C16 | C14 | C17 | H173 | 176.7° | 58.3° |
| C16 | C14 | C15 | H151 | 67.3° | 60.0° |
| C16 | C14 | C15 | H152 | 172.7° | 60.0° |
| C16 | C14 | C15 | H153 | 52.8° | 180.0° |
| C17 | C14 | C13 | H13 | 170.7° | 59.7° |
| C17 | C14 | C16 | H161 | 57.9° | 64.4° |
| C17 | C14 | C16 | H162 | 177.8° | 55.6° |
| C17 | C14 | C16 | H163 | 62.2° | 175.6° |
| C14 | C17 | H171 | H172 | 120.0° | 120.0° |
| C14 | C17 | H171 | H173 | 120.0° | 120.0° |
| C14 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C14 | C15 | H151 | 53.6° | 179.9° |
| C17 | C14 | C15 | H152 | 66.4° | 60.0° |
| C17 | C14 | C15 | H153 | 173.7° | 60.0° |
| C15 | C14 | C13 | H13 | 64.4° | 60.3° |
| C15 | C14 | C16 | H161 | 62.8° | 175.6° |
| C15 | C14 | C16 | H162 | 57.2° | 64.4° |
| C15 | C14 | C16 | H163 | 177.2° | 55.6° |
| C15 | C14 | C17 | H171 | 55.1° | 61.6° |
| C15 | C14 | C17 | H172 | 175.0° | 58.4° |
| C15 | C14 | C17 | H173 | 64.9° | 178.4° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| O3 | C12 | N3 | N2 | 4.4° | 5.6° |
| O3 | C12 | C13 | H13 | 159.1° | 133.7° |
| O3 | C12 | N3 | H3 | 175.6° | 174.4° |
| C12 | N3 | N2 | H3 | 180.0° | 180.0° |
| C12 | N3 | N2 | C10 | 115.1° | 119.1° |
| C12 | N3 | N2 | C9 | 126.4° | 117.0° |
| N3 | C12 | C13 | H13 | 26.0° | 46.2° |
| N3 | N2 | C10 | C9 | 120.0° | 124.0° |
| N3 | N2 | C10 | C11 | 65.2° | 65.0° |
| N3 | N2 | C9 | C8 | 99.2° | 67.5° |
| N3 | N2 | C10 | H101 | 55.4° | 55.0° |
| N3 | N2 | C10 | H102 | 174.1° | 175.1° |
| N3 | N2 | C9 | H91C | 140.2° | 172.6° |
| N3 | N2 | C9 | H92C | 21.3° | 52.5° |
| N2 | C10 | C11 | H101 | 120.7° | 120.1° |
| N2 | C10 | C11 | H102 | 120.7° | 120.0° |
| N2 | C10 | C11 | C20 | 55.5° | 90.0° |
| N2 | C10 | C11 | C24 | 122.2° | 90.2° |
| C10 | N2 | C9 | C8 | 141.2° | 168.6° |
| C10 | N2 | N3 | H3 | 64.8° | 60.9° |
| N2 | C10 | H101 | H102 | 118.0° | 120.1° |
| C10 | N2 | C9 | H91C | 20.7° | 48.6° |
| C10 | N2 | C9 | H92C | 98.3° | 71.4° |
| C9 | N2 | C10 | C11 | 174.8° | 171.1° |
| N2 | C9 | C8 | H91C | 120.5° | 120.0° |
| N2 | C9 | C8 | H92C | 120.5° | 120.0° |
| N2 | C9 | C8 | C7 | 67.8° | 66.7° |
| C9 | N2 | N3 | H3 | 53.6° | 63.0° |
| C9 | N2 | C10 | H101 | 64.6° | 69.0° |
| C9 | N2 | C10 | H102 | 54.1° | 51.1° |
| N2 | C9 | H91C | H92C | 118.4° | 120.0° |
| N2 | C9 | C8 | H81C | 52.9° | 173.3° |
| N2 | C9 | C8 | H82C | 171.4° | 53.3° |
| C10 | C11 | C20 | C24 | 177.7° | 179.8° |
| C10 | C11 | C20 | C21 | 177.9° | 180.0° |
| C10 | C11 | C24 | C23 | 178.3° | 179.7° |
| C11 | C10 | H101 | H102 | 117.9° | 119.9° |
| C10 | C11 | C20 | H20 | 2.2° | 0.0° |
| C10 | C11 | C24 | H24 | 1.7° | 0.0° |
| C11 | C20 | C21 | H20 | 180.0° | 179.9° |
| C11 | C20 | C21 | C22 | 2.6° | 0.1° |
| C20 | C11 | C24 | C23 | 4.0° | 0.5° |
| C20 | C11 | C10 | H101 | 176.1° | 30.1° |
| C20 | C11 | C10 | H102 | 65.2° | 150.0° |
| C20 | C11 | C24 | H24 | 176.1° | 179.8° |
| C11 | C20 | C21 | H21 | 177.4° | 180.0° |
| C24 | C11 | C20 | C21 | 0.1° | 0.2° |
| C11 | C24 | C23 | C22 | 5.2° | 0.5° |
| C11 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C11 | C10 | H101 | 1.6° | 149.7° |
| C24 | C11 | C10 | H102 | 117.1° | 29.7° |
| C24 | C11 | C20 | H20 | 179.9° | 179.7° |
| C11 | C24 | C23 | H23 | 174.8° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | BR1 | 177.2° | 180.0° |
| C20 | C21 | C22 | C23 | 1.5° | 0.1° |
| C21 | C22 | BR1 | C23 | 178.6° | 179.9° |
| C21 | C22 | C23 | C24 | 2.4° | 0.2° |
| C22 | C21 | C20 | H20 | 177.4° | 179.9° |
| C21 | C22 | C23 | H23 | 177.6° | 180.0° |
| BR1 | C22 | C23 | C24 | 179.0° | 179.7° |
| BR1 | C22 | C21 | H21 | 2.9° | 0.1° |
| BR1 | C22 | C23 | H23 | 1.0° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 174.8° | 179.8° |
| C23 | C22 | C21 | H21 | 178.5° | 180.0° |
| C9 | C8 | C7 | H81C | 120.7° | 120.0° |
| C9 | C8 | C7 | H82C | 120.7° | 120.0° |
| C9 | C8 | C7 | C1 | 171.0° | 177.8° |
| C8 | C9 | H91C | H92C | 118.5° | 120.0° |
| C9 | C8 | H81C | H82C | 117.7° | 119.9° |
| C9 | C8 | C7 | H71C | 51.2° | 57.7° |
| C9 | C8 | C7 | H72C | 69.2° | 62.2° |
| C8 | C7 | C1 | H71C | 119.8° | 120.1° |
| C8 | C7 | C1 | H72C | 119.8° | 120.0° |
| C8 | C7 | C1 | O1 | 62.1° | 64.7° |
| C8 | C7 | C1 | C2 | 52.4° | 55.2° |
| C8 | C7 | C1 | C25 | 178.6° | 175.3° |
| C7 | C8 | C9 | H91C | 171.7° | 53.3° |
| C7 | C8 | C9 | H92C | 52.7° | 173.3° |
| C7 | C8 | H81C | H82C | 117.8° | 120.0° |
| C8 | C7 | H71C | H72C | 120.6° | 120.0° |
| C7 | C1 | O1 | C2 | 123.7° | 119.3° |
| C7 | C1 | O1 | C25 | 116.7° | 119.6° |
| C7 | C1 | C2 | C25 | 124.3° | 119.6° |
| C7 | C1 | C25 | C26 | 173.7° | 154.4° |
| C7 | C1 | C2 | O2 | 61.4° | 67.6° |
| C7 | C1 | C2 | N1 | 132.9° | 111.7° |
| C1 | C7 | C8 | H81C | 68.3° | 62.2° |
| C1 | C7 | C8 | H82C | 50.2° | 57.8° |
| C1 | C7 | H71C | H72C | 120.5° | 120.0° |
| C7 | C1 | O1 | H1 | 180.0° | 180.0° |
| C7 | C1 | C25 | H251 | 66.2° | 84.9° |
| C7 | C1 | C25 | H252 | 53.6° | 34.4° |
| O1 | C1 | C2 | C25 | 119.7° | 121.0° |
| O1 | C1 | C25 | C26 | 70.5° | 86.1° |
| O1 | C1 | C2 | O2 | 177.4° | 173.0° |
| O1 | C1 | C2 | N1 | 16.9° | 7.8° |
| O1 | C1 | C7 | H71C | 57.8° | 55.3° |
| O1 | C1 | C7 | H72C | 178.1° | 175.3° |
| O1 | C1 | C25 | H251 | 49.6° | 34.6° |
| O1 | C1 | C25 | H252 | 169.4° | 153.9° |
| C2 | C1 | C25 | C26 | 44.1° | 35.0° |
| C1 | C2 | O2 | N1 | 166.4° | 179.2° |
| C1 | C2 | N1 | C3 | 167.1° | 179.0° |
| C2 | C1 | C7 | H71C | 172.2° | 175.3° |
| C2 | C1 | C7 | H72C | 67.5° | 64.8° |
| C2 | C1 | O1 | H1 | 56.3° | 60.7° |
| C2 | C1 | C25 | H251 | 164.2° | 155.6° |
| C2 | C1 | C25 | H252 | 76.0° | 85.0° |
| C1 | C2 | N1 | HA | 12.9° | 0.6° |
| C1 | C25 | C26 | H251 | 120.2° | 120.1° |
| C1 | C25 | C26 | H252 | 120.1° | 120.2° |
| C25 | C1 | C2 | O2 | 63.0° | 52.0° |
| C25 | C1 | C2 | N1 | 102.8° | 128.7° |
| C1 | C25 | C26 | C27 | 80.1° | 73.0° |
| C1 | C25 | C26 | C31 | 100.9° | 106.8° |
| C25 | C1 | C7 | H71C | 61.6° | 64.6° |
| C25 | C1 | C7 | H72C | 58.8° | 55.3° |
| C25 | C1 | O1 | H1 | 63.3° | 60.4° |
| C1 | C25 | H251 | H252 | 119.6° | 119.7° |
| C25 | C26 | C27 | C28 | 178.8° | 179.7° |
| C25 | C26 | C27 | C31 | 179.0° | 179.8° |
| C25 | C26 | C31 | C30 | 179.7° | 179.8° |
| C26 | C25 | H251 | H252 | 119.5° | 119.7° |
| C25 | C26 | C27 | H27 | 1.3° | 1.0° |
| C25 | C26 | C31 | H31 | 0.3° | 0.6° |
| O2 | C2 | N1 | C3 | 0.1° | 1.8° |
| O2 | C2 | N1 | HA | 180.0° | 178.6° |
| C2 | N1 | C3 | HA | 180.0° | 179.6° |
| C2 | N1 | C3 | C4 | 102.0° | 138.8° |
| C2 | N1 | C3 | C34 | 133.1° | 101.6° |
| C2 | N1 | C3 | HB | 17.4° | 18.2° |
| N1 | C3 | C4 | C34 | 120.9° | 118.2° |
| N1 | C3 | C4 | HB | 119.4° | 121.1° |
| N1 | C3 | C34 | HB | 115.4° | 120.0° |
| N1 | C3 | C4 | C6 | 54.4° | 53.7° |
| N1 | C3 | C4 | C35 | 170.6° | 173.7° |
| N1 | C3 | C4 | C5 | 69.0° | 66.4° |
| N1 | C3 | C34 | O6 | 51.2° | 90.3° |
| N1 | C3 | C34 | N5 | 127.2° | 89.7° |
| C4 | C3 | C34 | HB | 119.5° | 120.5° |
| C3 | C4 | C6 | C35 | 116.9° | 120.0° |
| C3 | C4 | C6 | C5 | 123.7° | 120.1° |
| C3 | C4 | C35 | C5 | 120.8° | 120.0° |
| C4 | C3 | C34 | O6 | 73.9° | 29.1° |
| C4 | C3 | C34 | N5 | 107.6° | 150.8° |
| C4 | C3 | N1 | HA | 78.0° | 41.6° |
| C3 | C4 | C6 | H61C | 180.0° | 68.4° |
| C3 | C4 | C6 | H62C | 60.0° | 171.6° |
| C3 | C4 | C6 | H63C | 60.0° | 51.6° |
| C3 | C4 | C35 | H351 | 180.0° | 60.0° |
| C3 | C4 | C35 | H352 | 60.0° | 180.0° |
| C3 | C4 | C35 | H353 | 60.0° | 60.0° |
| C3 | C4 | C5 | H51C | 180.0° | 55.5° |
| C3 | C4 | C5 | H52C | 60.0° | 175.4° |
| C3 | C4 | C5 | H53C | 60.0° | 64.5° |
| C34 | C3 | C4 | C6 | 66.5° | 64.5° |
| C34 | C3 | C4 | C35 | 49.7° | 55.5° |
| C34 | C3 | C4 | C5 | 170.2° | 175.5° |
| C3 | C34 | O6 | N5 | 178.6° | 180.0° |
| C3 | C34 | N5 | C37 | 176.4° | 179.1° |
| C34 | C3 | N1 | HA | 46.9° | 78.0° |
| C3 | C34 | N5 | H5 | 3.6° | 0.6° |
| C6 | C4 | C35 | C5 | 119.3° | 120.0° |
| C6 | C4 | C3 | HB | 173.8° | 174.8° |
| C4 | C6 | H61C | H62C | 120.0° | 120.0° |
| C4 | C6 | H61C | H63C | 120.0° | 120.0° |
| C4 | C6 | H62C | H63C | 120.0° | 120.0° |
| C6 | C4 | C35 | H351 | 60.1° | 180.0° |
| C6 | C4 | C35 | H352 | 59.9° | 60.0° |
| C6 | C4 | C35 | H353 | 179.9° | 60.0° |
| C6 | C4 | C5 | H51C | 55.6° | 64.5° |
| C6 | C4 | C5 | H52C | 175.7° | 55.4° |
| C6 | C4 | C5 | H53C | 64.3° | 175.4° |
| C35 | C4 | C3 | HB | 70.0° | 65.2° |
| C35 | C4 | C6 | H61C | 63.1° | 51.5° |
| C35 | C4 | C6 | H62C | 176.8° | 68.5° |
| C35 | C4 | C6 | H63C | 56.9° | 171.6° |
| C4 | C35 | H351 | H352 | 120.0° | 120.0° |
| C4 | C35 | H351 | H353 | 120.0° | 120.0° |
| C4 | C35 | H352 | H353 | 120.0° | 119.9° |
| C35 | C4 | C5 | H51C | 61.3° | 175.5° |
| C35 | C4 | C5 | H52C | 58.7° | 64.6° |
| C35 | C4 | C5 | H53C | 178.7° | 55.4° |
| C5 | C4 | C3 | HB | 50.5° | 54.7° |
| C5 | C4 | C6 | H61C | 56.3° | 171.5° |
| C5 | C4 | C6 | H62C | 63.7° | 51.5° |
| C5 | C4 | C6 | H63C | 176.3° | 68.5° |
| C5 | C4 | C35 | H351 | 59.2° | 60.0° |
| C5 | C4 | C35 | H352 | 179.2° | 60.0° |
| C5 | C4 | C35 | H353 | 60.8° | 180.0° |
| C4 | C5 | H51C | H52C | 120.0° | 119.9° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 120.1° |
| O6 | C34 | N5 | C37 | 2.2° | 0.9° |
| O6 | C34 | C3 | HB | 166.7° | 149.6° |
| O6 | C34 | N5 | H5 | 177.8° | 179.4° |
| C34 | N5 | C37 | H5 | 180.0° | 179.7° |
| C34 | N5 | C37 | C36 | 153.1° | 163.6° |
| N5 | C34 | C3 | HB | 11.8° | 30.3° |
| C34 | N5 | C37 | H371 | 87.3° | 44.3° |
| C34 | N5 | C37 | H372 | 33.6° | 75.0° |
| N5 | C37 | C36 | H371 | 119.6° | 119.3° |
| N5 | C37 | C36 | H372 | 119.6° | 121.0° |
| N5 | C37 | C36 | C33 | 92.8° | 103.7° |
| N5 | C37 | H371 | H372 | 121.3° | 119.8° |
| N5 | C37 | C36 | H36 | 87.1° | 75.8° |
| C37 | C36 | C33 | H36 | 180.0° | 179.5° |
| C37 | C36 | C33 | C32 | 0.3° | 0.1° |
| C36 | C37 | N5 | H5 | 26.9° | 16.2° |
| C36 | C37 | H371 | H372 | 121.3° | 120.6° |
| C37 | C36 | C33 | H33 | 179.7° | 179.6° |
| C36 | C33 | C32 | H33 | 180.0° | 179.5° |
| C36 | C33 | C32 | C29 | 69.1° | 65.8° |
| C33 | C36 | C37 | H371 | 147.6° | 137.0° |
| C33 | C36 | C37 | H372 | 26.7° | 17.3° |
| C36 | C33 | C32 | H321 | 169.5° | 174.8° |
| C36 | C33 | C32 | H322 | 52.4° | 54.6° |
| C33 | C32 | C29 | H321 | 121.5° | 119.6° |
| C33 | C32 | C29 | H322 | 121.4° | 120.5° |
| C33 | C32 | C29 | C28 | 138.8° | 139.7° |
| C33 | C32 | C29 | C30 | 42.0° | 40.3° |
| C32 | C33 | C36 | H36 | 179.7° | 179.6° |
| C33 | C32 | H321 | H322 | 115.4° | 120.6° |
| C32 | C29 | C28 | C30 | 179.3° | 180.0° |
| C32 | C29 | C28 | C27 | 178.9° | 179.4° |
| C32 | C29 | C30 | C31 | 179.9° | 179.2° |
| C29 | C32 | C33 | H33 | 111.0° | 114.8° |
| C29 | C32 | H321 | H322 | 115.4° | 120.2° |
| C32 | C29 | C28 | H28 | 1.1° | 0.3° |
| C32 | C29 | C30 | H30 | 0.1° | 0.6° |
| C29 | C28 | C27 | H28 | 180.0° | 179.7° |
| C29 | C28 | C27 | C26 | 1.8° | 0.2° |
| C28 | C29 | C30 | C31 | 0.6° | 0.8° |
| C28 | C29 | C32 | H321 | 99.7° | 100.7° |
| C28 | C29 | C32 | H322 | 17.4° | 19.2° |
| C28 | C29 | C30 | H30 | 179.4° | 179.4° |
| C29 | C28 | C27 | H27 | 178.2° | 179.4° |
| C30 | C29 | C28 | C27 | 0.4° | 0.6° |
| C29 | C30 | C31 | C26 | 0.1° | 0.4° |
| C29 | C30 | C31 | H30 | 180.0° | 179.8° |
| C30 | C29 | C32 | H321 | 79.5° | 79.3° |
| C30 | C29 | C32 | H322 | 163.4° | 160.8° |
| C30 | C29 | C28 | H28 | 179.6° | 179.7° |
| C29 | C30 | C31 | H31 | 179.9° | 179.9° |
| C28 | C27 | C26 | H27 | 180.0° | 179.3° |
| C28 | C27 | C26 | C31 | 2.3° | 0.1° |
| C27 | C26 | C31 | C30 | 1.4° | 0.0° |
| C27 | C26 | C25 | H251 | 40.0° | 47.1° |
| C27 | C26 | C25 | H252 | 159.7° | 166.7° |
| C26 | C27 | C28 | H28 | 178.2° | 179.8° |
| C27 | C26 | C31 | H31 | 178.6° | 179.6° |
| C26 | C31 | C30 | H31 | 180.0° | 179.6° |
| C31 | C26 | C25 | H251 | 138.9° | 133.0° |
| C31 | C26 | C25 | H252 | 19.2° | 13.4° |
| C26 | C31 | C30 | H30 | 179.9° | 179.8° |
| C31 | C26 | C27 | H27 | 177.7° | 179.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H4 | N4 | C13 | H13 | 175.8° | 158.5° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H91C | C9 | C8 | H81C | 67.6° | 66.7° |
| H91C | C9 | C8 | H82C | 50.9° | 173.3° |
| H92C | C9 | C8 | H81C | 173.4° | 53.3° |
| H92C | C9 | C8 | H82C | 68.1° | 66.7° |
| H20 | C20 | C21 | H21 | 2.7° | 0.1° |
| H24 | C24 | C23 | H23 | 5.2° | 0.0° |
| H81C | C8 | C7 | H71C | 171.9° | 177.7° |
| H81C | C8 | C7 | H72C | 51.5° | 57.8° |
| H82C | C8 | C7 | H71C | 69.6° | 62.2° |
| H82C | C8 | C7 | H72C | 170.0° | 177.8° |
| HA | N1 | C3 | HB | 162.6° | 162.2° |
| H61C | C6 | H62C | H63C | 119.9° | 120.1° |
| H351 | C35 | H352 | H353 | 120.0° | 120.1° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
| H5 | N5 | C37 | H371 | 92.6° | 135.4° |
| H5 | N5 | C37 | H372 | 146.5° | 105.2° |
| H371 | C37 | C36 | H36 | 32.4° | 43.5° |
| H372 | C37 | C36 | H36 | 153.3° | 163.2° |
| H36 | C36 | C33 | H33 | 0.3° | 1.0° |
| H33 | C33 | C32 | H321 | 10.5° | 4.7° |
| H33 | C33 | C32 | H322 | 127.6° | 124.8° |
| H28 | C28 | C27 | H27 | 1.8° | 0.9° |
| H30 | C30 | C31 | H31 | 0.1° | 0.1° |
