BUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C10 | N6 | sing | 1.47Å | 1.47Å | |
| C12 | N6 | sing | 1.47Å | 1.49Å | |
| C15 | C8 | sing | 1.53Å | 1.50Å | |
| C11 | N6 | sing | 1.47Å | 1.47Å | |
| O9 | C5 | doub | 1.21Å | 1.24Å | |
| N6 | C3 | sing | 1.47Å | 1.48Å | |
| C8 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| N2 | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| O13 | C7 | doub | 1.22Å | 1.26Å | |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | O14 | sing | 1.22Å | 1.25Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | 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 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | 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 | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 112.9° | 109.5° |
| C28 | C27 | H271 | 108.3° | 109.5° |
| C28 | C27 | H272 | 107.5° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C26 | C25 | 110.4° | 109.5° |
| C27 | C26 | H261 | 109.1° | 109.4° |
| C27 | C26 | H262 | 108.9° | 109.5° |
| C26 | C27 | H271 | 108.4° | 109.4° |
| C26 | C27 | H272 | 107.6° | 109.5° |
| C26 | C25 | C24 | 112.5° | 109.5° |
| C26 | C25 | H251 | 108.5° | 109.5° |
| C26 | C25 | H252 | 107.8° | 109.5° |
| C25 | C26 | H261 | 109.2° | 109.5° |
| C25 | C26 | H262 | 108.9° | 109.5° |
| C25 | C24 | C23 | 112.3° | 109.5° |
| C25 | C24 | H241 | 108.6° | 109.5° |
| C25 | C24 | H242 | 107.9° | 109.5° |
| C24 | C25 | H251 | 108.5° | 109.5° |
| C24 | C25 | H252 | 107.8° | 109.4° |
| C24 | C23 | C22 | 110.7° | 109.5° |
| C24 | C23 | H231 | 109.1° | 109.5° |
| C24 | C23 | H232 | 108.8° | 109.5° |
| C23 | C24 | H241 | 108.5° | 109.5° |
| C23 | C24 | H242 | 107.9° | 109.4° |
| C23 | C22 | C21 | 114.9° | 109.5° |
| C23 | C22 | H221 | 107.7° | 109.4° |
| C23 | C22 | H222 | 106.4° | 109.4° |
| C22 | C23 | H231 | 109.1° | 109.5° |
| C22 | C23 | H232 | 108.8° | 109.4° |
| C22 | C21 | C20 | 106.8° | 109.4° |
| C22 | C21 | H211 | 110.4° | 109.5° |
| C22 | C21 | H212 | 110.9° | 109.5° |
| C21 | C22 | H221 | 107.7° | 109.5° |
| C21 | C22 | H222 | 106.5° | 109.5° |
| C21 | C20 | C19 | 112.5° | 109.5° |
| C21 | C20 | H201 | 108.5° | 109.5° |
| C21 | C20 | H202 | 107.8° | 109.5° |
| C20 | C21 | H211 | 110.3° | 109.4° |
| C20 | C21 | H212 | 111.0° | 109.5° |
| C20 | C19 | C18 | 110.4° | 109.5° |
| C20 | C19 | H191 | 109.2° | 109.4° |
| C20 | C19 | H192 | 109.0° | 109.5° |
| C19 | C20 | H201 | 108.4° | 109.4° |
| C19 | C20 | H202 | 107.8° | 109.5° |
| C19 | C18 | C17 | 108.2° | 109.5° |
| C19 | C18 | H181 | 109.9° | 109.5° |
| C19 | C18 | H182 | 110.2° | 109.5° |
| C18 | C19 | H191 | 109.2° | 109.5° |
| C18 | C19 | H192 | 109.0° | 109.5° |
| C18 | C17 | C16 | 104.9° | 109.5° |
| C18 | C17 | H171 | 111.0° | 109.5° |
| C18 | C17 | H172 | 112.1° | 109.5° |
| C17 | C18 | H181 | 109.9° | 109.4° |
| C17 | C18 | H182 | 110.2° | 109.5° |
| C17 | C16 | C15 | 114.6° | 109.5° |
| C17 | C16 | H161 | 107.8° | 109.5° |
| C17 | C16 | H162 | 106.6° | 109.5° |
| C16 | C17 | H171 | 111.0° | 109.4° |
| C16 | C17 | H172 | 112.0° | 109.5° |
| C16 | C15 | C8 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.4° |
| C15 | C16 | H161 | 107.8° | 109.5° |
| C15 | C16 | H162 | 106.6° | 109.4° |
| C10 | N6 | C12 | 112.6° | 109.5° |
| C10 | N6 | C11 | 108.9° | 109.5° |
| C10 | N6 | C3 | 108.7° | 109.5° |
| N6 | C10 | H101 | 109.5° | 109.4° |
| N6 | C10 | H102 | 109.5° | 109.4° |
| N6 | C10 | H103 | 109.4° | 109.5° |
| C12 | N6 | C11 | 106.2° | 109.5° |
| C12 | N6 | C3 | 113.1° | 109.4° |
| N6 | C12 | H121 | 109.5° | 109.5° |
| N6 | C12 | H122 | 109.5° | 109.5° |
| N6 | C12 | H123 | 109.5° | 109.5° |
| C15 | C8 | C5 | 108.6° | 109.5° |
| C15 | C8 | H81 | 109.7° | 109.5° |
| C15 | C8 | H82 | 109.9° | 109.5° |
| C8 | C15 | H151 | 109.5° | 109.5° |
| C8 | C15 | H152 | 109.5° | 109.4° |
| C11 | N6 | C3 | 107.2° | 109.5° |
| N6 | C11 | H111 | 109.5° | 109.5° |
| N6 | C11 | H112 | 109.5° | 109.5° |
| N6 | C11 | H113 | 109.4° | 109.4° |
| O9 | C5 | C8 | 122.5° | 119.9° |
| O9 | C5 | N2 | 125.3° | 120.0° |
| N6 | C3 | C1 | 115.1° | 109.5° |
| N6 | C3 | H31 | 107.6° | 109.5° |
| N6 | C3 | H32 | 106.3° | 109.5° |
| C8 | C5 | N2 | 112.2° | 120.1° |
| C5 | C8 | H81 | 109.8° | 109.4° |
| C5 | C8 | H82 | 109.9° | 109.4° |
| C5 | N2 | C1 | 122.3° | 120.0° |
| C5 | N2 | H2 | 118.8° | 120.0° |
| C3 | C1 | N2 | 108.6° | 109.4° |
| C3 | C1 | C4 | 110.4° | 109.4° |
| C3 | C1 | H1 | 106.5° | 109.4° |
| C1 | C3 | H31 | 107.7° | 109.5° |
| C1 | C3 | H32 | 106.3° | 109.5° |
| N2 | C1 | C4 | 98.8° | 109.5° |
| N2 | C1 | H1 | 117.0° | 109.5° |
| C1 | N2 | H2 | 118.9° | 120.0° |
| C1 | C4 | C7 | 112.4° | 109.4° |
| C1 | C4 | H41 | 108.5° | 109.5° |
| C1 | C4 | H42 | 107.8° | 109.5° |
| C4 | C1 | H1 | 115.3° | 109.5° |
| O13 | C7 | C4 | 118.9° | 120.0° |
| O13 | C7 | O14 | 123.8° | 120.0° |
| C4 | C7 | O14 | 117.3° | 120.0° |
| C7 | C4 | H41 | 108.5° | 109.5° |
| C7 | C4 | H42 | 107.9° | 109.5° |
| H41 | C4 | H42 | 111.8° | 109.5° |
| H31 | C3 | H32 | 114.0° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H81 | C8 | H82 | 108.8° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 113.6° | 109.4° |
| H171 | C17 | H172 | 106.0° | 109.4° |
| H181 | C18 | H182 | 108.5° | 109.4° |
| H191 | C19 | H192 | 110.2° | 109.4° |
| H201 | C20 | H202 | 111.9° | 109.4° |
| H211 | C21 | H212 | 107.5° | 109.5° |
| H221 | C22 | H222 | 113.9° | 109.5° |
| H231 | C23 | H232 | 110.4° | 109.5° |
| H241 | C24 | H242 | 111.7° | 109.5° |
| H251 | C25 | H252 | 111.8° | 109.5° |
| H261 | C26 | H262 | 110.2° | 109.4° |
| H271 | C27 | H272 | 112.2° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H271 | 120.0° | 119.9° |
| C28 | C27 | C26 | H272 | 118.5° | 120.1° |
| C28 | C27 | C26 | C25 | 145.1° | 180.0° |
| C28 | C27 | C26 | H261 | 94.9° | 60.0° |
| C28 | C27 | C26 | H262 | 25.5° | 59.9° |
| C28 | C27 | H271 | H272 | 118.5° | 120.1° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.1° |
| C27 | C28 | H282 | H283 | 120.0° | 120.1° |
| C27 | C26 | C25 | H261 | 120.0° | 120.0° |
| C27 | C26 | C25 | H262 | 119.6° | 120.0° |
| C27 | C26 | C25 | C24 | 171.9° | 180.0° |
| C27 | C26 | C25 | H251 | 68.1° | 60.0° |
| C27 | C26 | C25 | H252 | 53.2° | 60.0° |
| C27 | C26 | H261 | H262 | 119.6° | 119.9° |
| C26 | C27 | H271 | H272 | 118.6° | 120.0° |
| C26 | C27 | C28 | H281 | 10.8° | 180.0° |
| C26 | C27 | C28 | H282 | 109.2° | 60.1° |
| C26 | C27 | C28 | H283 | 130.8° | 60.0° |
| C26 | C25 | C24 | H251 | 120.0° | 120.1° |
| C26 | C25 | C24 | H252 | 118.7° | 120.0° |
| C26 | C25 | C24 | C23 | 170.5° | 180.0° |
| C26 | C25 | C24 | H241 | 50.6° | 60.0° |
| C26 | C25 | C24 | H242 | 70.7° | 60.1° |
| C26 | C25 | H251 | H252 | 118.8° | 120.0° |
| C25 | C26 | H261 | H262 | 119.6° | 120.0° |
| C25 | C26 | C27 | H271 | 25.1° | 60.0° |
| C25 | C26 | C27 | H272 | 96.4° | 60.0° |
| C25 | C24 | C23 | H241 | 120.0° | 120.1° |
| C25 | C24 | C23 | H242 | 118.8° | 120.0° |
| C25 | C24 | C23 | C22 | 143.2° | 180.0° |
| C25 | C24 | C23 | H231 | 23.3° | 60.0° |
| C25 | C24 | C23 | H232 | 97.2° | 60.1° |
| C25 | C24 | H241 | H242 | 118.9° | 120.0° |
| C24 | C25 | H251 | H252 | 118.8° | 119.9° |
| C24 | C25 | C26 | H261 | 51.9° | 60.0° |
| C24 | C25 | C26 | H262 | 68.5° | 60.0° |
| C24 | C23 | C22 | H231 | 120.0° | 120.1° |
| C24 | C23 | C22 | H232 | 119.5° | 120.0° |
| C24 | C23 | C22 | C21 | 99.9° | 180.0° |
| C24 | C23 | C22 | H221 | 20.1° | 60.0° |
| C24 | C23 | C22 | H222 | 142.6° | 60.0° |
| C24 | C23 | H231 | H232 | 119.5° | 120.0° |
| C23 | C24 | H241 | H242 | 118.8° | 119.9° |
| C23 | C24 | C25 | H251 | 69.4° | 59.9° |
| C23 | C24 | C25 | H252 | 51.8° | 60.0° |
| C23 | C22 | C21 | H221 | 120.0° | 120.0° |
| C23 | C22 | C21 | H222 | 117.5° | 119.9° |
| C23 | C22 | C21 | C20 | 159.0° | 180.0° |
| C23 | C22 | C21 | H211 | 81.0° | 60.0° |
| C23 | C22 | C21 | H212 | 38.0° | 60.1° |
| C23 | C22 | H221 | H222 | 117.8° | 119.9° |
| C22 | C23 | H231 | H232 | 119.5° | 119.9° |
| C22 | C23 | C24 | H241 | 96.8° | 59.9° |
| C22 | C23 | C24 | H242 | 24.4° | 60.0° |
| C22 | C21 | C20 | H211 | 120.0° | 120.0° |
| C22 | C21 | C20 | H212 | 121.0° | 120.0° |
| C22 | C21 | C20 | C19 | 172.8° | 180.0° |
| C22 | C21 | C20 | H201 | 67.2° | 60.0° |
| C22 | C21 | C20 | H202 | 54.1° | 60.0° |
| C22 | C21 | H211 | H212 | 121.1° | 120.1° |
| C21 | C22 | H221 | H222 | 117.8° | 120.1° |
| C21 | C22 | C23 | H231 | 140.1° | 59.9° |
| C21 | C22 | C23 | H232 | 19.6° | 60.0° |
| C21 | C20 | C19 | H201 | 120.0° | 120.0° |
| C21 | C20 | C19 | H202 | 118.7° | 120.1° |
| C21 | C20 | C19 | C18 | 161.8° | NaN° |
| C21 | C20 | C19 | H191 | 78.2° | 60.0° |
| C21 | C20 | C19 | H192 | 42.2° | 60.0° |
| C21 | C20 | H201 | H202 | 118.7° | 120.1° |
| C20 | C21 | H211 | H212 | 121.1° | 120.0° |
| C20 | C21 | C22 | H221 | 39.1° | 60.0° |
| C20 | C21 | C22 | H222 | 83.4° | 60.0° |
| C20 | C19 | C18 | H191 | 120.0° | 120.0° |
| C20 | C19 | C18 | H192 | 119.6° | 120.0° |
| C20 | C19 | C18 | C17 | 160.6° | 180.0° |
| C20 | C19 | C18 | H181 | 79.3° | 60.0° |
| C20 | C19 | C18 | H182 | 40.1° | 60.0° |
| C20 | C19 | H191 | H192 | 119.7° | 120.0° |
| C19 | C20 | H201 | H202 | 118.8° | 119.9° |
| C19 | C20 | C21 | H211 | 52.8° | 60.0° |
| C19 | C20 | C21 | H212 | 66.1° | 60.0° |
| C19 | C18 | C17 | H181 | 120.0° | 120.0° |
| C19 | C18 | C17 | H182 | 120.5° | 120.1° |
| C19 | C18 | C17 | C16 | 64.4° | 180.0° |
| C19 | C18 | C17 | H171 | 55.6° | 60.0° |
| C19 | C18 | C17 | H172 | 173.9° | 60.0° |
| C19 | C18 | H181 | H182 | 120.5° | 120.1° |
| C18 | C19 | H191 | H192 | 119.6° | 120.0° |
| C18 | C19 | C20 | H201 | 41.8° | 60.0° |
| C18 | C19 | C20 | H202 | 79.5° | 59.9° |
| C18 | C17 | C16 | H171 | 120.0° | 120.0° |
| C18 | C17 | C16 | H172 | 121.7° | 120.0° |
| C18 | C17 | C16 | C15 | 170.9° | 180.0° |
| C18 | C17 | C16 | H161 | 69.0° | 60.0° |
| C18 | C17 | C16 | H162 | 53.2° | 60.0° |
| C18 | C17 | H171 | H172 | 121.9° | 120.0° |
| C17 | C18 | H181 | H182 | 120.5° | 119.9° |
| C17 | C18 | C19 | H191 | 40.7° | 60.0° |
| C17 | C18 | C19 | H192 | 79.7° | 60.0° |
| C17 | C16 | C15 | H161 | 120.0° | 120.0° |
| C17 | C16 | C15 | H162 | 117.7° | 120.0° |
| C17 | C16 | C15 | C8 | 27.5° | 180.0° |
| C17 | C16 | C15 | H151 | 147.5° | 60.0° |
| C17 | C16 | C15 | H152 | 92.5° | 60.0° |
| C17 | C16 | H161 | H162 | 117.9° | 120.1° |
| C16 | C17 | H171 | H172 | 121.8° | 120.0° |
| C16 | C17 | C18 | H181 | 175.6° | 60.0° |
| C16 | C17 | C18 | H182 | 56.1° | 59.9° |
| C16 | C15 | C8 | H151 | 120.0° | 120.0° |
| C16 | C15 | C8 | H152 | 120.0° | 119.9° |
| C16 | C15 | C8 | C5 | 110.6° | 180.0° |
| C16 | C15 | C8 | H81 | 9.4° | 60.0° |
| C16 | C15 | C8 | H82 | 129.1° | 60.1° |
| C16 | C15 | H151 | H152 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 117.9° | 120.0° |
| C15 | C16 | C17 | H171 | 51.0° | 60.0° |
| C15 | C16 | C17 | H172 | 67.3° | 60.0° |
| C10 | N6 | C12 | C11 | 119.0° | 120.0° |
| C10 | N6 | C12 | C3 | 123.7° | 120.0° |
| C10 | N6 | C11 | C3 | 117.4° | 120.0° |
| C10 | N6 | C3 | C1 | 65.3° | 55.9° |
| C10 | N6 | C3 | H31 | 174.7° | 175.9° |
| C10 | N6 | C3 | H32 | 52.1° | 64.1° |
| C10 | N6 | C12 | H121 | 45.1° | 168.7° |
| C10 | N6 | C12 | H122 | 165.1° | 71.4° |
| C10 | N6 | C12 | H123 | 74.9° | 48.6° |
| C10 | N6 | C11 | H111 | 130.0° | 60.0° |
| C10 | N6 | C11 | H112 | 110.0° | 60.0° |
| C10 | N6 | C11 | H113 | 10.0° | 179.9° |
| N6 | C10 | H101 | H102 | 120.0° | 119.9° |
| N6 | C10 | H101 | H103 | 119.9° | 120.0° |
| N6 | C10 | H102 | H103 | 120.0° | 120.0° |
| C12 | N6 | C11 | C3 | 121.2° | 120.0° |
| C12 | N6 | C3 | C1 | 60.5° | 64.2° |
| C12 | N6 | C3 | H31 | 59.5° | 55.8° |
| C12 | N6 | C3 | H32 | 178.0° | 175.9° |
| N6 | C12 | H121 | H122 | 120.0° | 120.0° |
| N6 | C12 | H121 | H123 | 120.0° | 120.1° |
| N6 | C12 | H122 | H123 | 120.0° | 120.1° |
| C12 | N6 | C11 | H111 | 108.6° | 180.0° |
| C12 | N6 | C11 | H112 | 11.4° | 60.0° |
| C12 | N6 | C11 | H113 | 131.4° | 60.0° |
| C12 | N6 | C10 | H101 | 57.4° | 60.0° |
| C12 | N6 | C10 | H102 | 62.7° | 60.0° |
| C12 | N6 | C10 | H103 | 177.3° | 180.0° |
| C15 | C8 | C5 | O9 | 17.3° | 0.0° |
| C15 | C8 | C5 | H81 | 120.0° | 120.1° |
| C15 | C8 | C5 | H82 | 120.3° | 120.0° |
| C15 | C8 | C5 | N2 | 164.8° | 180.0° |
| C15 | C8 | H81 | H82 | 120.3° | 120.0° |
| C8 | C15 | H151 | H152 | 120.0° | 120.0° |
| C8 | C15 | C16 | H161 | 92.5° | 59.9° |
| C8 | C15 | C16 | H162 | 145.2° | 60.0° |
| C11 | N6 | C3 | C1 | 177.2° | 175.9° |
| C11 | N6 | C3 | H31 | 57.2° | 64.2° |
| C11 | N6 | C3 | H32 | 65.3° | 55.9° |
| C11 | N6 | C12 | H121 | 73.9° | 71.3° |
| C11 | N6 | C12 | H122 | 46.1° | 48.6° |
| C11 | N6 | C12 | H123 | 166.1° | 168.6° |
| N6 | C11 | H111 | H112 | 120.0° | 120.0° |
| N6 | C11 | H111 | H113 | 120.0° | 119.9° |
| N6 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | N6 | C10 | H101 | 60.1° | 180.0° |
| C11 | N6 | C10 | H102 | 179.8° | 60.0° |
| C11 | N6 | C10 | H103 | 59.8° | 60.0° |
| O9 | C5 | C8 | N2 | 177.9° | 180.0° |
| O9 | C5 | N2 | C1 | 3.6° | 4.2° |
| O9 | C5 | N2 | H2 | 176.4° | 175.9° |
| O9 | C5 | C8 | H81 | 102.7° | 120.0° |
| O9 | C5 | C8 | H82 | 137.6° | 120.0° |
| N6 | C3 | C1 | H31 | 120.0° | 120.0° |
| N6 | C3 | C1 | H32 | 117.4° | 120.0° |
| N6 | C3 | C1 | N2 | 88.8° | 63.6° |
| N6 | C3 | C1 | C4 | 163.9° | 176.4° |
| N6 | C3 | C1 | H1 | 38.0° | 56.4° |
| N6 | C3 | H31 | H32 | 117.7° | 120.0° |
| C3 | N6 | C12 | H121 | 168.8° | 48.7° |
| C3 | N6 | C12 | H122 | 71.2° | 168.6° |
| C3 | N6 | C12 | H123 | 48.8° | 71.4° |
| C3 | N6 | C11 | H111 | 12.6° | 60.0° |
| C3 | N6 | C11 | H112 | 132.6° | 180.0° |
| C3 | N6 | C11 | H113 | 107.4° | 59.9° |
| C3 | N6 | C10 | H101 | 176.5° | 60.0° |
| C3 | N6 | C10 | H102 | 63.4° | 180.0° |
| C3 | N6 | C10 | H103 | 56.6° | 60.0° |
| C8 | C5 | N2 | C1 | 178.6° | 175.8° |
| C8 | C5 | N2 | H2 | 1.4° | 4.1° |
| C5 | C8 | H81 | H82 | 120.4° | 119.9° |
| C5 | C8 | C15 | H151 | 129.4° | 60.0° |
| C5 | C8 | C15 | H152 | 9.4° | 60.1° |
| C5 | N2 | C1 | C3 | 125.6° | 61.9° |
| C5 | N2 | C1 | H2 | 180.0° | 179.9° |
| C5 | N2 | C1 | C4 | 119.2° | 58.1° |
| C5 | N2 | C1 | H1 | 5.1° | 178.2° |
| N2 | C5 | C8 | H81 | 75.2° | 59.9° |
| N2 | C5 | C8 | H82 | 44.5° | 60.0° |
| C3 | C1 | N2 | C4 | 115.1° | 120.0° |
| C3 | C1 | N2 | H1 | 120.5° | 119.9° |
| C3 | C1 | C4 | H1 | 120.8° | 119.9° |
| C3 | C1 | C4 | C7 | 84.6° | 175.6° |
| C3 | C1 | C4 | H41 | 35.4° | 64.4° |
| C3 | C1 | C4 | H42 | 156.6° | 55.6° |
| C1 | C3 | H31 | H32 | 117.7° | 120.0° |
| C3 | C1 | N2 | H2 | 54.4° | 118.2° |
| N2 | C1 | C4 | H1 | 125.5° | 120.1° |
| N2 | C1 | C4 | C7 | 161.7° | 64.4° |
| N2 | C1 | C4 | H41 | 78.3° | 55.5° |
| N2 | C1 | C4 | H42 | 42.9° | 175.6° |
| N2 | C1 | C3 | H31 | 151.2° | 56.5° |
| N2 | C1 | C3 | H32 | 28.7° | 176.5° |
| C1 | C4 | C7 | O13 | 8.2° | 175.5° |
| C1 | C4 | C7 | H41 | 120.0° | 120.0° |
| C1 | C4 | C7 | H42 | 118.7° | 120.0° |
| C1 | C4 | C7 | O14 | 171.8° | 4.3° |
| C1 | C4 | H41 | H42 | 118.8° | 120.0° |
| C4 | C1 | C3 | H31 | 43.9° | 63.6° |
| C4 | C1 | C3 | H32 | 78.6° | 56.4° |
| C4 | C1 | N2 | H2 | 60.8° | 121.8° |
| O13 | C7 | C4 | O14 | 180.0° | 179.8° |
| O13 | C7 | C4 | H41 | 128.1° | 64.6° |
| O13 | C7 | C4 | H42 | 110.6° | 55.5° |
| C7 | C4 | H41 | H42 | 118.8° | 120.0° |
| C7 | C4 | C1 | H1 | 36.2° | 55.7° |
| O14 | C7 | C4 | H41 | 51.8° | 115.7° |
| O14 | C7 | C4 | H42 | 69.4° | 124.3° |
| H41 | C4 | C1 | H1 | 156.2° | 175.6° |
| H42 | C4 | C1 | H1 | 82.6° | 64.3° |
| H1 | C1 | C3 | H31 | 82.0° | 176.5° |
| H1 | C1 | C3 | H32 | 155.5° | 63.5° |
| H1 | C1 | N2 | H2 | 174.9° | 1.7° |
| H121 | C12 | H122 | H123 | 119.9° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| H81 | C8 | C15 | H151 | 110.6° | 180.0° |
| H81 | C8 | C15 | H152 | 129.4° | 59.9° |
| H82 | C8 | C15 | H151 | 9.1° | 60.0° |
| H82 | C8 | C15 | H152 | 110.9° | 180.0° |
| H151 | C15 | C16 | H161 | 27.5° | 180.0° |
| H151 | C15 | C16 | H162 | 94.8° | 60.0° |
| H152 | C15 | C16 | H161 | 147.5° | 60.0° |
| H152 | C15 | C16 | H162 | 25.2° | 179.9° |
| H161 | C16 | C17 | H171 | 171.0° | 180.0° |
| H161 | C16 | C17 | H172 | 52.7° | 60.0° |
| H162 | C16 | C17 | H171 | 66.7° | 60.0° |
| H162 | C16 | C17 | H172 | 175.0° | 180.0° |
| H171 | C17 | C18 | H181 | 64.4° | 180.0° |
| H171 | C17 | C18 | H182 | 176.1° | 60.0° |
| H172 | C17 | C18 | H181 | 53.9° | 60.0° |
| H172 | C17 | C18 | H182 | 65.6° | 180.0° |
| H181 | C18 | C19 | H191 | 160.7° | 180.0° |
| H181 | C18 | C19 | H192 | 40.3° | 60.0° |
| H182 | C18 | C19 | H191 | 79.8° | 60.0° |
| H182 | C18 | C19 | H192 | 159.8° | 180.0° |
| H191 | C19 | C20 | H201 | 161.8° | NaN° |
| H191 | C19 | C20 | H202 | 40.5° | 60.1° |
| H192 | C19 | C20 | H201 | 77.8° | 60.0° |
| H192 | C19 | C20 | H202 | 160.9° | 180.0° |
| H201 | C20 | C21 | H211 | 172.8° | 180.0° |
| H201 | C20 | C21 | H212 | 53.8° | 60.0° |
| H202 | C20 | C21 | H211 | 65.9° | 60.0° |
| H202 | C20 | C21 | H212 | 175.2° | 180.0° |
| H211 | C21 | C22 | H221 | 159.0° | 180.0° |
| H211 | C21 | C22 | H222 | 36.6° | 59.9° |
| H212 | C21 | C22 | H221 | 82.0° | 59.9° |
| H212 | C21 | C22 | H222 | 155.5° | 180.0° |
| H221 | C22 | C23 | H231 | 99.9° | 180.0° |
| H221 | C22 | C23 | H232 | 139.6° | 60.0° |
| H222 | C22 | C23 | H231 | 22.6° | 60.0° |
| H222 | C22 | C23 | H232 | 97.9° | NaN° |
| H231 | C23 | C24 | H241 | 143.3° | 180.0° |
| H231 | C23 | C24 | H242 | 95.6° | 60.0° |
| H232 | C23 | C24 | H241 | 22.8° | 60.0° |
| H232 | C23 | C24 | H242 | 143.9° | 180.0° |
| H241 | C24 | C25 | H251 | 170.6° | 180.0° |
| H241 | C24 | C25 | H252 | 68.1° | 60.0° |
| H242 | C24 | C25 | H251 | 49.4° | 60.0° |
| H242 | C24 | C25 | H252 | 170.6° | 180.0° |
| H251 | C25 | C26 | H261 | 171.9° | 180.0° |
| H251 | C25 | C26 | H262 | 51.5° | 60.0° |
| H252 | C25 | C26 | H261 | 66.8° | 60.0° |
| H252 | C25 | C26 | H262 | 172.8° | 180.0° |
| H261 | C26 | C27 | H271 | 145.1° | 179.9° |
| H261 | C26 | C27 | H272 | 23.6° | 60.1° |
| H262 | C26 | C27 | H271 | 94.5° | 60.0° |
| H262 | C26 | C27 | H272 | 144.0° | 180.0° |
| H271 | C27 | C28 | H281 | 109.2° | 60.1° |
| H271 | C27 | C28 | H282 | 130.8° | 180.0° |
| H271 | C27 | C28 | H283 | 10.8° | 59.9° |
| H272 | C27 | C28 | H281 | 129.3° | 60.0° |
| H272 | C27 | C28 | H282 | 9.3° | 59.9° |
| H272 | C27 | C28 | H283 | 110.7° | 180.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
