QOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.44Å | Aromatic |
| C4 | C6 | doub | 1.40Å | 1.55Å | Aromatic |
| C1 | C5 | doub | 1.41Å | 1.45Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.54Å | Aromatic |
| N3 | C14 | sing | 1.39Å | 1.49Å | |
| C6 | C5 | sing | 1.42Å | 1.58Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.51Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C10 | C14 | doub | 1.41Å | 1.51Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.58Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.51Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C18 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | N2 | doub | 1.34Å | 1.43Å | Aromatic |
| C13 | C34 | sing | 1.51Å | 1.45Å | |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C34 | C33 | sing | 1.54Å | 1.51Å | |
| N2 | C12 | sing | 1.32Å | 1.48Å | Aromatic |
| N2 | C19 | sing | 1.47Å | 1.46Å | |
| C12 | C29 | sing | 1.52Å | 1.45Å | |
| N4 | C7 | sing | 1.39Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.52Å | Aromatic |
| N1 | C28 | sing | 1.46Å | 1.46Å | |
| N1 | C9 | doub | 1.32Å | 1.48Å | Aromatic |
| C33 | C29 | sing | 1.54Å | 1.51Å | |
| C9 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C30 | sing | 1.52Å | 1.45Å | |
| C8 | C32 | sing | 1.51Å | 1.45Å | |
| C30 | C31 | sing | 1.54Å | 1.51Å | |
| C32 | C31 | sing | 1.55Å | 1.51Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 121.2° | 120.8° |
| C3 | C2 | C1 | 122.4° | 121.1° |
| C3 | C2 | H21 | 118.8° | 119.5° |
| C2 | C3 | H31 | 119.4° | 119.6° |
| C3 | C4 | C6 | 119.1° | 119.6° |
| C4 | C3 | H31 | 119.4° | 119.6° |
| C3 | C4 | H41 | 120.4° | 120.2° |
| C2 | C1 | C5 | 123.1° | 119.7° |
| C2 | C1 | H11 | 118.5° | 120.2° |
| C1 | C2 | H21 | 118.8° | 119.4° |
| C4 | C6 | C5 | 119.1° | 119.7° |
| C4 | C6 | C7 | 121.3° | 121.5° |
| C6 | C4 | H41 | 120.4° | 120.2° |
| C1 | C5 | C6 | 115.1° | 119.0° |
| C1 | C5 | N1 | 128.5° | 121.0° |
| C5 | C1 | H11 | 118.5° | 120.1° |
| C24 | C23 | C22 | 110.6° | 109.5° |
| C23 | C24 | C25 | 110.0° | 109.5° |
| C24 | C23 | H232 | 109.2° | 109.5° |
| C24 | C23 | H231 | 109.2° | 109.4° |
| C23 | C24 | H241 | 109.3° | 109.5° |
| C23 | C24 | H242 | 109.3° | 109.5° |
| C23 | C22 | C21 | 110.3° | 109.4° |
| C23 | C22 | H222 | 109.3° | 109.4° |
| C23 | C22 | H221 | 109.3° | 109.5° |
| C22 | C23 | H232 | 109.2° | 109.5° |
| C22 | C23 | H231 | 109.2° | 109.5° |
| C24 | C25 | C26 | 110.1° | 109.5° |
| C25 | C24 | H241 | 109.3° | 109.5° |
| C25 | C24 | H242 | 109.3° | 109.5° |
| C24 | C25 | H251 | 109.3° | 109.5° |
| C24 | C25 | H252 | 109.3° | 109.5° |
| C22 | C21 | C20 | 110.6° | 109.4° |
| C22 | C21 | H212 | 109.2° | 109.5° |
| C22 | C21 | H211 | 109.2° | 109.5° |
| C21 | C22 | H222 | 109.3° | 109.4° |
| C21 | C22 | H221 | 109.3° | 109.5° |
| C15 | C16 | C17 | 121.3° | 120.8° |
| C16 | C15 | C10 | 119.1° | 119.6° |
| C16 | C15 | H151 | 120.4° | 120.2° |
| C15 | C16 | H161 | 119.3° | 119.6° |
| C16 | C17 | C18 | 122.5° | 121.0° |
| C17 | C16 | H161 | 119.3° | 119.6° |
| C16 | C17 | H171 | 118.8° | 119.5° |
| C15 | C10 | C14 | 121.0° | 121.5° |
| C15 | C10 | C11 | 119.1° | 119.8° |
| C10 | C15 | H151 | 120.4° | 120.2° |
| N3 | C14 | C10 | 120.5° | 121.0° |
| N3 | C14 | C13 | 120.5° | 121.0° |
| C14 | N3 | HN32 | 109.5° | 120.0° |
| C14 | N3 | HN31 | 109.4° | 120.0° |
| C5 | C6 | C7 | 119.7° | 118.7° |
| C6 | C5 | N1 | 116.4° | 119.9° |
| C6 | C7 | N4 | 120.5° | 120.9° |
| C6 | C7 | C8 | 119.0° | 118.1° |
| C5 | N1 | C28 | 118.8° | 118.9° |
| C5 | N1 | C9 | 123.7° | 122.1° |
| C17 | C18 | C11 | 122.9° | 119.8° |
| C18 | C17 | H171 | 118.8° | 119.5° |
| C17 | C18 | H181 | 118.6° | 120.1° |
| C21 | C20 | C19 | 110.8° | 109.5° |
| C21 | C20 | H202 | 109.1° | 109.4° |
| C21 | C20 | H201 | 109.1° | 109.5° |
| C20 | C21 | H212 | 109.2° | 109.5° |
| C20 | C21 | H211 | 109.2° | 109.5° |
| C20 | C19 | N2 | 109.9° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C19 | C20 | H202 | 109.1° | 109.4° |
| C19 | C20 | H201 | 109.1° | 109.5° |
| C14 | C10 | C11 | 119.8° | 118.8° |
| C10 | C14 | C13 | 119.0° | 118.1° |
| C10 | C11 | C18 | 115.1° | 119.0° |
| C10 | C11 | N2 | 116.3° | 119.9° |
| C14 | C13 | C34 | 130.3° | 130.2° |
| C14 | C13 | C12 | 119.6° | 119.9° |
| C26 | C27 | C28 | 110.2° | 109.5° |
| C27 | C26 | C25 | 109.7° | 109.5° |
| C27 | C26 | H262 | 109.4° | 109.5° |
| C27 | C26 | H261 | 109.4° | 109.5° |
| C26 | C27 | H271 | 109.3° | 109.4° |
| C26 | C27 | H272 | 109.3° | 109.5° |
| C27 | C28 | N1 | 108.9° | 109.5° |
| C28 | C27 | H271 | 109.3° | 109.4° |
| C28 | C27 | H272 | 109.3° | 109.5° |
| C27 | C28 | H281 | 109.6° | 109.5° |
| C27 | C28 | H282 | 109.6° | 109.4° |
| C26 | C25 | H251 | 109.3° | 109.5° |
| C26 | C25 | H252 | 109.3° | 109.5° |
| C25 | C26 | H262 | 109.4° | 109.5° |
| C25 | C26 | H261 | 109.4° | 109.5° |
| C18 | C11 | N2 | 128.6° | 121.1° |
| C11 | C18 | H181 | 118.5° | 120.1° |
| C11 | N2 | C12 | 123.5° | 122.2° |
| C11 | N2 | C19 | 118.7° | 118.9° |
| C34 | C13 | C12 | 110.1° | 109.9° |
| C13 | C34 | C33 | 107.4° | 105.1° |
| C13 | C34 | H342 | 110.0° | 110.3° |
| C13 | C34 | H341 | 110.0° | 110.3° |
| C13 | C12 | N2 | 121.7° | 121.1° |
| C13 | C12 | C29 | 108.9° | 109.4° |
| C34 | C33 | C29 | 105.6° | 102.5° |
| C34 | C33 | H332 | 110.4° | 110.8° |
| C34 | C33 | H331 | 110.4° | 111.0° |
| C33 | C34 | H342 | 110.0° | 110.3° |
| C33 | C34 | H341 | 110.0° | 110.3° |
| C12 | N2 | C19 | 117.7° | 118.9° |
| N2 | C12 | C29 | 129.4° | 129.5° |
| N2 | C19 | H192 | 109.4° | 109.5° |
| N2 | C19 | H191 | 109.4° | 109.5° |
| C12 | C29 | C33 | 107.9° | 105.3° |
| C12 | C29 | H291 | 109.9° | 110.3° |
| C12 | C29 | H292 | 109.9° | 110.3° |
| N4 | C7 | C8 | 120.5° | 121.0° |
| C7 | N4 | HN42 | 109.5° | 120.0° |
| C7 | N4 | HN41 | 109.4° | 120.0° |
| C7 | C8 | C9 | 119.5° | 119.9° |
| C7 | C8 | C32 | 130.5° | 130.2° |
| C28 | N1 | C9 | 117.5° | 118.9° |
| N1 | C28 | H281 | 109.6° | 109.5° |
| N1 | C28 | H282 | 109.6° | 109.5° |
| N1 | C9 | C8 | 121.7° | 121.2° |
| N1 | C9 | C30 | 129.1° | 129.4° |
| C33 | C29 | H291 | 109.9° | 110.3° |
| C33 | C29 | H292 | 109.8° | 110.4° |
| C29 | C33 | H332 | 110.4° | 110.8° |
| C29 | C33 | H331 | 110.4° | 110.8° |
| C8 | C9 | C30 | 109.1° | 109.4° |
| C9 | C8 | C32 | 109.9° | 109.9° |
| C9 | C30 | C31 | 107.8° | 105.2° |
| C9 | C30 | H301 | 109.9° | 110.2° |
| C9 | C30 | H302 | 109.9° | 110.3° |
| C8 | C32 | C31 | 107.6° | 105.1° |
| C8 | C32 | H322 | 109.9° | 110.3° |
| C8 | C32 | H321 | 110.0° | 110.3° |
| C30 | C31 | C32 | 105.5° | 102.3° |
| C31 | C30 | H301 | 109.9° | 110.3° |
| C31 | C30 | H302 | 109.9° | 110.3° |
| C30 | C31 | H311 | 110.5° | 110.8° |
| C30 | C31 | H312 | 110.4° | 110.8° |
| C32 | C31 | H311 | 110.5° | 110.4° |
| C32 | C31 | H312 | 110.5° | 111.5° |
| C31 | C32 | H322 | 109.9° | 110.2° |
| C31 | C32 | H321 | 109.9° | 110.5° |
| HN32 | N3 | HN31 | 109.5° | 120.1° |
| HN42 | N4 | HN41 | 109.5° | 120.0° |
| H192 | C19 | H191 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.4° | 109.4° |
| H291 | C29 | H292 | 109.5° | 110.2° |
| H301 | C30 | H302 | 109.5° | 110.4° |
| H311 | C31 | H312 | 109.5° | 110.8° |
| H322 | C32 | H321 | 109.5° | 110.4° |
| H332 | C33 | H331 | 109.5° | 110.7° |
| H342 | C34 | H341 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C3 | C2 | C1 | H21 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.7° |
| C2 | C3 | C4 | H41 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C6 | H41 | 180.0° | 180.0° |
| C3 | C4 | C6 | C5 | 0.1° | 0.1° |
| C3 | C4 | C6 | C7 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21 | 180.0° | 179.9° |
| C2 | C1 | C5 | H11 | 180.0° | 179.7° |
| C2 | C1 | C5 | C6 | 0.0° | 0.1° |
| C2 | C1 | C5 | N1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H31 | 179.9° | 180.0° |
| C4 | C6 | C5 | C1 | 0.1° | 0.1° |
| C4 | C6 | C5 | C7 | 180.0° | 179.9° |
| C4 | C6 | C5 | N1 | 180.0° | 179.8° |
| C4 | C6 | C7 | N4 | 0.0° | 0.1° |
| C4 | C6 | C7 | C8 | 180.0° | 179.9° |
| C6 | C4 | C3 | H31 | 180.0° | 180.0° |
| C1 | C5 | C6 | N1 | 180.0° | 179.7° |
| C1 | C5 | C6 | C7 | 180.0° | 180.0° |
| C1 | C5 | N1 | C28 | 0.1° | 0.2° |
| C1 | C5 | N1 | C9 | 180.0° | 179.7° |
| C5 | C1 | C2 | H21 | 180.0° | 179.9° |
| C24 | C23 | C22 | H232 | 120.2° | 120.0° |
| C24 | C23 | C22 | H231 | 120.2° | 120.0° |
| C23 | C24 | C25 | H241 | 120.1° | 120.0° |
| C23 | C24 | C25 | H242 | 120.1° | 120.0° |
| C24 | C23 | C22 | C21 | 139.7° | 180.0° |
| C23 | C24 | C25 | C26 | 78.5° | 180.0° |
| C24 | C23 | C22 | H222 | 100.2° | 60.0° |
| C24 | C23 | C22 | H221 | 19.5° | 60.0° |
| C24 | C23 | H232 | H231 | 119.5° | 119.9° |
| C23 | C24 | H241 | H242 | 119.7° | 120.0° |
| C23 | C24 | C25 | H251 | 41.5° | 60.0° |
| C23 | C24 | C25 | H252 | 161.3° | 60.0° |
| C22 | C23 | C24 | C25 | 79.6° | 180.0° |
| C23 | C22 | C21 | H222 | 120.1° | 119.9° |
| C23 | C22 | C21 | H221 | 120.1° | 120.0° |
| C23 | C22 | C21 | C20 | 157.2° | NaN° |
| C23 | C22 | C21 | H212 | 82.6° | 60.0° |
| C23 | C22 | C21 | H211 | 37.0° | 60.0° |
| C23 | C22 | H222 | H221 | 119.7° | 120.0° |
| C22 | C23 | H232 | H231 | 119.5° | 120.1° |
| C22 | C23 | C24 | H241 | 40.5° | 60.0° |
| C22 | C23 | C24 | H242 | 160.3° | 60.0° |
| C24 | C25 | C26 | C27 | 75.9° | 180.0° |
| C24 | C25 | C26 | H251 | 120.1° | 120.0° |
| C24 | C25 | C26 | H252 | 120.1° | 120.0° |
| C25 | C24 | C23 | H232 | 40.6° | 60.0° |
| C25 | C24 | C23 | H231 | 160.2° | 60.0° |
| C25 | C24 | H241 | H242 | 119.7° | 120.0° |
| C24 | C25 | H251 | H252 | 119.7° | 120.0° |
| C24 | C25 | C26 | H262 | 164.1° | 59.9° |
| C24 | C25 | C26 | H261 | 44.2° | 60.0° |
| C22 | C21 | C20 | H212 | 120.2° | 120.0° |
| C22 | C21 | C20 | H211 | 120.2° | 120.0° |
| C22 | C21 | C20 | C19 | 159.1° | 180.0° |
| C22 | C21 | C20 | H202 | 80.7° | 60.1° |
| C22 | C21 | C20 | H201 | 38.9° | 60.0° |
| C22 | C21 | H212 | H211 | 119.5° | 120.0° |
| C21 | C22 | H222 | H221 | 119.6° | 120.0° |
| C21 | C22 | C23 | H232 | 19.5° | 60.1° |
| C21 | C22 | C23 | H231 | 100.1° | 60.0° |
| C15 | C16 | C17 | H161 | 180.0° | 178.9° |
| C16 | C15 | C10 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 1.6° |
| C16 | C15 | C10 | C14 | 179.9° | 179.9° |
| C16 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C16 | C17 | H171 | 179.9° | 179.9° |
| C17 | C16 | C15 | C10 | 0.0° | 1.1° |
| C16 | C17 | C18 | H171 | 180.0° | 178.4° |
| C16 | C17 | C18 | C11 | 0.1° | 1.0° |
| C17 | C16 | C15 | H151 | 180.0° | 178.9° |
| C16 | C17 | C18 | H181 | 179.9° | 179.0° |
| C15 | C10 | C14 | N3 | 0.0° | 0.1° |
| C15 | C10 | C14 | C11 | 180.0° | 179.9° |
| C15 | C10 | C14 | C13 | 179.9° | 179.1° |
| C15 | C10 | C11 | C18 | 0.0° | 0.6° |
| C15 | C10 | C11 | N2 | 179.9° | 179.4° |
| C10 | C15 | C16 | H161 | 180.0° | 180.0° |
| N3 | C14 | C10 | C13 | 179.9° | 179.2° |
| N3 | C14 | C10 | C11 | 180.0° | 180.0° |
| N3 | C14 | C13 | C34 | 0.0° | 0.1° |
| N3 | C14 | C13 | C12 | 180.0° | 179.8° |
| C14 | N3 | HN32 | HN31 | 120.0° | 180.0° |
| C5 | C6 | C7 | N4 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | N1 | C28 | 179.9° | 179.9° |
| C6 | C5 | N1 | C9 | 0.0° | 0.6° |
| C6 | C5 | C1 | H11 | 180.0° | 179.6° |
| C5 | C6 | C4 | H41 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 0.0° | 0.3° |
| C6 | C7 | N4 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | C32 | 179.9° | 180.0° |
| C7 | C6 | C4 | H41 | 0.0° | 0.1° |
| C6 | C7 | N4 | HN42 | 180.0° | 0.1° |
| C6 | C7 | N4 | HN41 | 60.0° | 180.0° |
| C5 | N1 | C28 | C27 | 89.0° | 90.6° |
| C5 | N1 | C28 | C9 | 180.0° | 179.5° |
| C5 | N1 | C9 | C8 | 0.0° | 0.6° |
| C5 | N1 | C9 | C30 | 179.8° | 180.0° |
| N1 | C5 | C1 | H11 | 0.0° | 0.0° |
| C5 | N1 | C28 | H281 | 30.9° | 29.5° |
| C5 | N1 | C28 | H282 | 151.1° | 149.4° |
| C17 | C18 | C11 | C10 | 0.1° | 0.1° |
| C17 | C18 | C11 | H181 | 180.0° | 180.0° |
| C17 | C18 | C11 | N2 | 179.8° | 179.9° |
| C18 | C17 | C16 | H161 | 179.9° | 179.5° |
| C21 | C20 | C19 | H202 | 120.2° | 120.0° |
| C21 | C20 | C19 | H201 | 120.2° | 120.0° |
| C21 | C20 | C19 | N2 | 115.3° | 180.0° |
| C21 | C20 | C19 | H192 | 124.7° | 60.0° |
| C21 | C20 | C19 | H191 | 4.8° | 60.0° |
| C21 | C20 | H202 | H201 | 119.4° | 120.0° |
| C20 | C21 | H212 | H211 | 119.5° | 120.0° |
| C20 | C21 | C22 | H222 | 37.1° | 60.1° |
| C20 | C21 | C22 | H221 | 82.7° | 60.0° |
| C20 | C19 | N2 | C11 | 90.4° | 89.7° |
| C20 | C19 | N2 | C12 | 89.7° | 90.0° |
| C20 | C19 | N2 | H192 | 120.0° | 120.0° |
| C20 | C19 | N2 | H191 | 120.0° | 120.0° |
| C20 | C19 | H192 | H191 | 119.8° | 120.0° |
| C19 | C20 | H202 | H201 | 119.4° | 120.0° |
| C19 | C20 | C21 | H212 | 38.9° | 60.0° |
| C19 | C20 | C21 | H211 | 80.7° | 60.0° |
| C14 | C10 | C11 | C18 | 180.0° | 179.5° |
| C14 | C10 | C11 | N2 | 0.0° | 0.5° |
| C10 | C14 | C13 | C34 | 179.9° | 179.4° |
| C10 | C14 | C13 | C12 | 0.0° | 0.6° |
| C10 | C14 | N3 | HN32 | 180.0° | 0.0° |
| C10 | C14 | N3 | HN31 | 60.0° | 180.0° |
| C14 | C10 | C15 | H151 | 0.1° | 0.1° |
| C11 | C10 | C14 | C13 | 0.1° | 0.8° |
| C10 | C11 | C18 | N2 | 179.9° | 180.0° |
| C10 | C11 | N2 | C12 | 0.1° | 0.1° |
| C10 | C11 | N2 | C19 | 180.0° | 179.8° |
| C11 | C10 | C15 | H151 | 179.9° | 180.0° |
| C10 | C11 | C18 | H181 | 179.9° | 179.9° |
| C14 | C13 | C34 | C12 | 180.0° | 180.0° |
| C14 | C13 | C34 | C33 | 180.0° | 162.7° |
| C14 | C13 | C12 | N2 | 0.1° | 0.0° |
| C14 | C13 | C12 | C29 | 180.0° | 180.0° |
| C13 | C14 | N3 | HN32 | 0.1° | 179.2° |
| C13 | C14 | N3 | HN31 | 120.1° | 0.8° |
| C14 | C13 | C34 | H342 | 60.3° | 78.4° |
| C14 | C13 | C34 | H341 | 60.3° | 43.8° |
| C26 | C27 | C28 | H271 | 120.1° | 120.0° |
| C26 | C27 | C28 | H272 | 120.1° | 120.1° |
| C27 | C26 | C25 | H262 | 120.1° | 120.0° |
| C27 | C26 | C25 | H261 | 120.0° | 120.0° |
| C26 | C27 | C28 | N1 | 153.5° | 180.0° |
| C27 | C26 | C25 | H251 | 164.1° | 60.0° |
| C27 | C26 | C25 | H252 | 44.2° | 60.0° |
| C27 | C26 | H262 | H261 | 119.9° | 120.0° |
| C26 | C27 | H271 | H272 | 119.7° | 120.0° |
| C26 | C27 | C28 | H281 | 86.6° | 59.9° |
| C26 | C27 | C28 | H282 | 33.6° | 60.0° |
| C28 | C27 | C26 | C25 | 171.3° | 180.0° |
| C27 | C28 | N1 | H281 | 119.9° | 120.1° |
| C27 | C28 | N1 | H282 | 119.9° | 120.0° |
| C27 | C28 | N1 | C9 | 91.0° | 89.9° |
| C28 | C27 | C26 | H262 | 51.3° | 60.0° |
| C28 | C27 | C26 | H261 | 68.7° | 59.9° |
| C28 | C27 | H271 | H272 | 119.7° | 120.0° |
| C27 | C28 | H281 | H282 | 120.3° | 120.0° |
| C26 | C25 | C24 | H241 | 161.4° | 60.0° |
| C26 | C25 | C24 | H242 | 41.5° | 60.0° |
| C26 | C25 | H251 | H252 | 119.7° | 120.0° |
| C25 | C26 | H262 | H261 | 119.9° | 120.0° |
| C25 | C26 | C27 | H271 | 51.2° | 60.0° |
| C25 | C26 | C27 | H272 | 68.6° | 60.0° |
| C18 | C11 | N2 | C12 | 179.9° | 179.9° |
| C18 | C11 | N2 | C19 | 0.0° | 0.2° |
| C11 | C18 | C17 | H171 | 179.9° | 179.4° |
| C11 | N2 | C12 | C13 | 0.1° | 0.3° |
| C11 | N2 | C12 | C19 | 179.9° | 179.7° |
| C11 | N2 | C12 | C29 | 179.9° | 179.7° |
| N2 | C11 | C18 | H181 | 0.1° | 0.1° |
| C11 | N2 | C19 | H192 | 29.7° | 30.3° |
| C11 | N2 | C19 | H191 | 149.6° | 150.3° |
| C13 | C34 | C33 | H342 | 119.7° | 118.9° |
| C13 | C34 | C33 | H341 | 119.7° | 118.9° |
| C34 | C13 | C12 | N2 | 180.0° | 179.9° |
| C34 | C13 | C12 | C29 | 0.0° | 0.1° |
| C13 | C34 | C33 | C29 | 0.0° | 26.5° |
| C13 | C34 | C33 | H332 | 119.3° | 91.7° |
| C13 | C34 | C33 | H331 | 119.4° | 144.8° |
| C13 | C34 | H342 | H341 | 120.9° | 122.2° |
| C12 | C13 | C34 | C33 | 0.0° | 17.2° |
| C13 | C12 | N2 | C29 | 180.0° | 180.0° |
| C13 | C12 | N2 | C19 | 180.0° | 180.0° |
| C13 | C12 | C29 | C33 | 0.0° | 17.3° |
| C13 | C12 | C29 | H291 | 119.7° | 136.3° |
| C13 | C12 | C29 | H292 | 119.8° | 101.7° |
| C12 | C13 | C34 | H342 | 119.7° | 101.6° |
| C12 | C13 | C34 | H341 | 119.7° | 136.2° |
| C34 | C33 | C29 | C12 | 0.0° | 26.6° |
| C34 | C33 | C29 | H332 | 119.4° | 118.2° |
| C34 | C33 | C29 | H331 | 119.4° | 118.4° |
| C34 | C33 | C29 | H291 | 119.7° | 145.6° |
| C34 | C33 | C29 | H292 | 119.8° | 92.4° |
| C34 | C33 | H332 | H331 | 121.8° | 123.6° |
| C33 | C34 | H342 | H341 | 120.9° | 122.1° |
| N2 | C12 | C29 | C33 | 179.9° | 162.6° |
| C12 | N2 | C19 | H192 | 150.2° | 149.9° |
| C12 | N2 | C19 | H191 | 30.3° | 30.0° |
| N2 | C12 | C29 | H291 | 60.3° | 43.7° |
| N2 | C12 | C29 | H292 | 60.2° | 78.3° |
| C19 | N2 | C12 | C29 | 0.0° | 0.1° |
| N2 | C19 | H192 | H191 | 119.9° | 120.0° |
| N2 | C19 | C20 | H202 | 5.0° | 60.0° |
| N2 | C19 | C20 | H201 | 124.5° | 60.0° |
| C12 | C29 | C33 | H291 | 119.8° | 119.0° |
| C12 | C29 | C33 | H292 | 119.8° | 119.0° |
| C12 | C29 | H291 | H292 | 120.7° | 122.0° |
| C12 | C29 | C33 | H332 | 119.3° | 91.6° |
| C12 | C29 | C33 | H331 | 119.5° | 145.0° |
| N4 | C7 | C8 | C9 | 179.9° | 180.0° |
| N4 | C7 | C8 | C32 | 0.1° | 0.0° |
| C7 | N4 | HN42 | HN41 | 120.0° | 179.9° |
| C7 | C8 | C9 | N1 | 0.0° | 0.2° |
| C7 | C8 | C9 | C32 | 180.0° | 180.0° |
| C7 | C8 | C9 | C30 | 179.9° | 179.8° |
| C7 | C8 | C32 | C31 | 179.9° | 162.6° |
| C8 | C7 | N4 | HN42 | 0.0° | 179.9° |
| C8 | C7 | N4 | HN41 | 120.0° | 0.0° |
| C7 | C8 | C32 | H322 | 60.4° | 43.9° |
| C7 | C8 | C32 | H321 | 60.1° | 78.3° |
| C28 | N1 | C9 | C8 | 180.0° | 179.9° |
| C28 | N1 | C9 | C30 | 0.2° | 0.5° |
| N1 | C28 | C27 | H271 | 33.4° | 60.0° |
| N1 | C28 | C27 | H272 | 86.4° | 60.0° |
| N1 | C28 | H281 | H282 | 120.3° | 120.0° |
| N1 | C9 | C8 | C30 | 179.8° | 179.6° |
| N1 | C9 | C8 | C32 | 180.0° | 179.7° |
| N1 | C9 | C30 | C31 | 179.9° | 162.7° |
| C9 | N1 | C28 | H281 | 149.1° | 150.0° |
| C9 | N1 | C28 | H282 | 29.0° | 30.1° |
| N1 | C9 | C30 | H301 | 60.1° | 78.4° |
| N1 | C9 | C30 | H302 | 60.4° | 43.7° |
| C33 | C29 | H291 | H292 | 120.7° | 122.1° |
| C29 | C33 | H332 | H331 | 121.8° | 123.4° |
| C29 | C33 | C34 | H342 | 119.7° | 92.4° |
| C29 | C33 | C34 | H341 | 119.6° | 145.5° |
| C8 | C9 | C30 | C31 | 0.0° | 17.8° |
| C9 | C8 | C32 | C31 | 0.1° | 17.4° |
| C8 | C9 | C30 | H301 | 119.7° | 101.1° |
| C8 | C9 | C30 | H302 | 119.8° | 136.7° |
| C9 | C8 | C32 | H322 | 119.6° | 136.2° |
| C9 | C8 | C32 | H321 | 119.9° | 101.6° |
| C30 | C9 | C8 | C32 | 0.1° | 0.2° |
| C9 | C30 | C31 | H301 | 119.7° | 118.9° |
| C9 | C30 | C31 | H302 | 119.7° | 119.0° |
| C9 | C30 | C31 | C32 | 0.0° | 27.1° |
| C9 | C30 | H301 | H302 | 120.8° | 122.1° |
| C9 | C30 | C31 | H311 | 119.4° | 144.8° |
| C9 | C30 | C31 | H312 | 119.4° | 91.8° |
| C8 | C32 | C31 | C30 | 0.1° | 26.9° |
| C8 | C32 | C31 | H322 | 119.7° | 118.8° |
| C8 | C32 | C31 | H321 | 119.7° | 119.0° |
| C8 | C32 | C31 | H311 | 119.3° | 144.9° |
| C8 | C32 | C31 | H312 | 119.4° | 91.5° |
| C8 | C32 | H322 | H321 | 120.9° | 122.2° |
| C30 | C31 | C32 | H311 | 119.4° | 118.0° |
| C30 | C31 | C32 | H312 | 119.3° | 118.4° |
| C31 | C30 | H301 | H302 | 120.8° | 122.1° |
| C30 | C31 | H311 | H312 | 121.8° | 123.4° |
| C30 | C31 | C32 | H322 | 119.6° | 145.7° |
| C30 | C31 | C32 | H321 | 119.8° | 92.0° |
| C32 | C31 | C30 | H301 | 119.8° | 91.8° |
| C32 | C31 | C30 | H302 | 119.7° | 146.1° |
| C32 | C31 | H311 | H312 | 121.9° | 124.0° |
| C31 | C32 | H322 | H321 | 120.8° | 122.3° |
| H11 | C1 | C2 | H21 | 0.0° | 0.4° |
| H21 | C2 | C3 | H31 | 0.1° | 0.1° |
| H31 | C3 | C4 | H41 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 0.0° | 1.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.6° |
| H192 | C19 | C20 | H202 | 115.1° | 179.9° |
| H192 | C19 | C20 | H201 | 4.5° | 60.0° |
| H191 | C19 | C20 | H202 | 125.0° | 60.0° |
| H191 | C19 | C20 | H201 | 115.4° | 180.0° |
| H202 | C20 | C21 | H212 | 159.2° | 180.0° |
| H202 | C20 | C21 | H211 | 39.5° | 59.9° |
| H201 | C20 | C21 | H212 | 81.3° | 60.0° |
| H201 | C20 | C21 | H211 | 159.1° | 180.0° |
| H212 | C21 | C22 | H222 | 157.3° | 180.0° |
| H212 | C21 | C22 | H221 | 37.5° | 60.0° |
| H211 | C21 | C22 | H222 | 83.1° | 59.9° |
| H211 | C21 | C22 | H221 | 157.2° | 180.0° |
| H222 | C22 | C23 | H232 | 139.6° | 180.0° |
| H222 | C22 | C23 | H231 | 20.0° | 59.9° |
| H221 | C22 | C23 | H232 | 100.6° | 60.0° |
| H221 | C22 | C23 | H231 | 139.7° | 180.0° |
| H232 | C23 | C24 | H241 | 160.7° | 180.0° |
| H232 | C23 | C24 | H242 | 79.5° | 60.0° |
| H231 | C23 | C24 | H241 | 79.7° | 60.1° |
| H231 | C23 | C24 | H242 | 40.1° | 180.0° |
| H241 | C24 | C25 | H251 | 78.6° | 180.0° |
| H241 | C24 | C25 | H252 | 41.2° | 60.0° |
| H242 | C24 | C25 | H251 | 161.6° | 60.0° |
| H242 | C24 | C25 | H252 | 78.6° | 180.0° |
| H251 | C25 | C26 | H262 | 44.0° | 180.0° |
| H251 | C25 | C26 | H261 | 75.9° | 60.0° |
| H252 | C25 | C26 | H262 | 75.8° | 60.0° |
| H252 | C25 | C26 | H261 | 164.2° | 180.0° |
| H262 | C26 | C27 | H271 | 68.8° | 180.0° |
| H262 | C26 | C27 | H272 | 171.4° | 60.1° |
| H261 | C26 | C27 | H271 | 171.3° | 60.1° |
| H261 | C26 | C27 | H272 | 51.4° | 180.0° |
| H271 | C27 | C28 | H281 | 153.3° | 60.0° |
| H271 | C27 | C28 | H282 | 86.6° | NaN° |
| H272 | C27 | C28 | H281 | 33.5° | 180.0° |
| H272 | C27 | C28 | H282 | 153.6° | 60.0° |
| H291 | C29 | C33 | H332 | 120.9° | 27.3° |
| H291 | C29 | C33 | H331 | 0.3° | 96.0° |
| H292 | C29 | C33 | H332 | 0.4° | 149.4° |
| H292 | C29 | C33 | H331 | 120.8° | 26.0° |
| H301 | C30 | C31 | H311 | 0.4° | 25.9° |
| H301 | C30 | C31 | H312 | 120.9° | 149.3° |
| H302 | C30 | C31 | H311 | 120.9° | 96.2° |
| H302 | C30 | C31 | H312 | 0.3° | 27.1° |
| H311 | C31 | C32 | H322 | 121.0° | 96.3° |
| H311 | C31 | C32 | H321 | 0.5° | 25.9° |
| H312 | C31 | C32 | H322 | 0.3° | 27.3° |
| H312 | C31 | C32 | H321 | 120.8° | 149.5° |
| H332 | C33 | C34 | H342 | 0.4° | 149.4° |
| H332 | C33 | C34 | H341 | 121.0° | 27.2° |
| H331 | C33 | C34 | H342 | 120.9° | 26.0° |
| H331 | C33 | C34 | H341 | 0.3° | 96.2° |
