JJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C6 | doub | 1.21Å | 1.24Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.47Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N | sing | 1.47Å | 1.44Å | |
| C | N3 | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N3 | C19 | sing | 1.46Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C26 | sing | 1.53Å | 1.57Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.58Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.60Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| C8 | O1 | sing | 1.43Å | 1.38Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | O2 | sing | 1.43Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | HA | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| 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 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O1 | HB | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | 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 | |
| O2 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C6 | N1 | 120.6° | 120.0° |
| O4 | C6 | C7 | 121.9° | 120.0° |
| N1 | C6 | C7 | 117.3° | 120.0° |
| C6 | N1 | C1 | 125.2° | 120.0° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | N2 | 109.4° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| N1 | C1 | C2 | 109.6° | 109.5° |
| N1 | C1 | C | 110.8° | 109.5° |
| C1 | N1 | H1 | 117.4° | 120.0° |
| N1 | C1 | HA | 109.2° | 109.5° |
| C2 | C1 | C | 111.9° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.4° |
| C2 | C1 | HA | 107.3° | 109.5° |
| C1 | C2 | H21C | 108.8° | 109.5° |
| C1 | C2 | H22C | 108.9° | 109.4° |
| C1 | C | N3 | 114.8° | 120.0° |
| C1 | C | O | 121.6° | 120.0° |
| C | C1 | HA | 108.0° | 109.4° |
| C2 | C3 | C4 | 111.4° | 109.4° |
| C3 | C2 | H21C | 108.9° | 109.5° |
| C3 | C2 | H22C | 108.9° | 109.5° |
| C2 | C3 | H31C | 109.0° | 109.5° |
| C2 | C3 | H32C | 109.0° | 109.4° |
| C3 | C4 | C5 | 110.3° | 109.5° |
| C4 | C3 | H31C | 109.0° | 109.5° |
| C4 | C3 | H32C | 109.0° | 109.5° |
| C3 | C4 | H41C | 109.3° | 109.5° |
| C3 | C4 | H42C | 109.3° | 109.5° |
| C4 | C5 | N | 112.5° | 109.5° |
| C5 | C4 | H41C | 109.2° | 109.5° |
| C5 | C4 | H42C | 109.3° | 109.5° |
| C4 | C5 | H51C | 108.7° | 109.5° |
| C4 | C5 | H52C | 108.7° | 109.5° |
| N | C5 | H51C | 108.7° | 109.5° |
| N | C5 | H52C | 108.7° | 109.5° |
| C5 | N | HN1 | 109.5° | 111.0° |
| C5 | N | HN2 | 109.4° | 111.0° |
| N3 | C | O | 123.6° | 120.0° |
| C | N3 | C19 | 123.3° | 120.0° |
| C | N3 | H3 | 118.4° | 120.1° |
| N3 | C19 | C20 | 108.6° | 109.5° |
| C19 | N3 | H3 | 118.4° | 120.0° |
| N3 | C19 | H191 | 109.7° | 109.5° |
| N3 | C19 | H192 | 109.7° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | H191 | 109.7° | 109.5° |
| C20 | C19 | H192 | 109.7° | 109.4° |
| C19 | C20 | H201 | 108.8° | 109.5° |
| C19 | C20 | H202 | 108.8° | 109.5° |
| C20 | C21 | C26 | 111.0° | 109.5° |
| C20 | C21 | C22 | 109.4° | 109.4° |
| C21 | C20 | H201 | 108.8° | 109.5° |
| C21 | C20 | H202 | 108.8° | 109.4° |
| C20 | C21 | H21 | 109.2° | 109.5° |
| C26 | C21 | C22 | 109.8° | 109.5° |
| C21 | C26 | C25 | 109.6° | 109.5° |
| C26 | C21 | H21 | 108.5° | 109.5° |
| C21 | C26 | H261 | 109.4° | 109.5° |
| C21 | C26 | H262 | 109.4° | 109.5° |
| C21 | C22 | C23 | 110.1° | 109.5° |
| C22 | C21 | H21 | 108.9° | 109.5° |
| C21 | C22 | H221 | 109.3° | 109.5° |
| C21 | C22 | H222 | 109.3° | 109.5° |
| C26 | C25 | C24 | 110.3° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.4° | 109.5° |
| C26 | C25 | H251 | 109.3° | 109.5° |
| C26 | C25 | H252 | 109.3° | 109.5° |
| C25 | C24 | C23 | 109.5° | 109.5° |
| C24 | C25 | H251 | 109.3° | 109.5° |
| C24 | C25 | H252 | 109.3° | 109.4° |
| C25 | C24 | H241 | 109.5° | 109.5° |
| C25 | C24 | H242 | 109.5° | 109.5° |
| C24 | C23 | C22 | 112.4° | 109.4° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| C24 | C23 | H231 | 108.7° | 109.5° |
| C24 | C23 | H232 | 108.7° | 109.5° |
| C23 | C22 | H221 | 109.3° | 109.4° |
| C23 | C22 | H222 | 109.3° | 109.5° |
| C22 | C23 | H231 | 108.7° | 109.5° |
| C22 | C23 | H232 | 108.7° | 109.5° |
| C8 | C7 | N2 | 109.3° | 109.4° |
| C7 | C8 | O1 | 108.1° | 109.5° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C7 | C8 | H81C | 109.8° | 109.4° |
| C7 | C8 | H82C | 109.8° | 109.5° |
| C7 | N2 | C9 | 120.6° | 120.0° |
| N2 | C7 | H7 | 110.0° | 109.4° |
| C7 | N2 | H2 | 119.7° | 120.0° |
| O1 | C8 | H81C | 109.8° | 109.5° |
| O1 | C8 | H82C | 109.8° | 109.5° |
| C8 | O1 | HB | 109.5° | 114.0° |
| N2 | C9 | O3 | 120.5° | 120.0° |
| N2 | C9 | C10 | 116.7° | 120.0° |
| C9 | N2 | H2 | 119.7° | 120.0° |
| O3 | C9 | C10 | 122.6° | 120.0° |
| C9 | C10 | C11 | 108.7° | 109.4° |
| C9 | C10 | H101 | 109.7° | 109.5° |
| C9 | C10 | H102 | 109.7° | 109.5° |
| C10 | C11 | C12 | 119.5° | 109.4° |
| C11 | C10 | H101 | 109.6° | 109.5° |
| C11 | C10 | H102 | 109.6° | 109.5° |
| C10 | C11 | H111 | 106.9° | 109.5° |
| C10 | C11 | H112 | 106.9° | 109.5° |
| C11 | C12 | C13 | 106.9° | 109.5° |
| C12 | C11 | H111 | 106.9° | 109.5° |
| C12 | C11 | H112 | 106.9° | 109.5° |
| C11 | C12 | H121 | 110.1° | 109.5° |
| C11 | C12 | H122 | 110.1° | 109.4° |
| C12 | C13 | C14 | 129.1° | 109.5° |
| C13 | C12 | H121 | 110.1° | 109.5° |
| C13 | C12 | H122 | 110.1° | 109.5° |
| C12 | C13 | H131 | 104.4° | 109.5° |
| C12 | C13 | H132 | 104.4° | 109.4° |
| C13 | C14 | C15 | 117.0° | 109.5° |
| C14 | C13 | H131 | 104.4° | 109.5° |
| C14 | C13 | H132 | 104.4° | 109.5° |
| C13 | C14 | H141 | 107.6° | 109.4° |
| C13 | C14 | H142 | 107.5° | 109.4° |
| C14 | C15 | C16 | 117.1° | 109.5° |
| C15 | C14 | H141 | 107.5° | 109.5° |
| C15 | C14 | H142 | 107.6° | 109.5° |
| C14 | C15 | H151 | 107.6° | 109.5° |
| C14 | C15 | H152 | 107.6° | 109.4° |
| C15 | C16 | C17 | 104.3° | 109.5° |
| C16 | C15 | H151 | 107.5° | 109.5° |
| C16 | C15 | H152 | 107.5° | 109.5° |
| C15 | C16 | H161 | 110.8° | 109.5° |
| C15 | C16 | H162 | 110.7° | 109.5° |
| C16 | C17 | C18 | 118.9° | 109.5° |
| C17 | C16 | H161 | 110.8° | 109.5° |
| C17 | C16 | H162 | 110.8° | 109.4° |
| C16 | C17 | H171 | 107.0° | 109.5° |
| C16 | C17 | H172 | 107.1° | 109.4° |
| C17 | C18 | O2 | 108.8° | 109.5° |
| C18 | C17 | H171 | 107.1° | 109.5° |
| C18 | C17 | H172 | 107.1° | 109.5° |
| C17 | C18 | H181 | 109.6° | 109.5° |
| C17 | C18 | H182 | 109.6° | 109.5° |
| O2 | C18 | H181 | 109.6° | 109.5° |
| O2 | C18 | H182 | 109.6° | 109.4° |
| C18 | O2 | HC | 109.5° | 114.0° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.5° | 109.4° |
| HN1 | N | HN2 | 109.5° | 111.0° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C6 | N1 | C7 | 175.7° | 179.7° |
| O4 | C6 | N1 | C1 | 10.4° | 0.0° |
| O4 | C6 | C7 | C8 | 83.7° | 120.0° |
| O4 | C6 | C7 | N2 | 36.6° | 0.0° |
| O4 | C6 | N1 | H1 | 169.6° | 180.0° |
| O4 | C6 | C7 | H7 | 157.2° | 120.0° |
| C6 | N1 | C1 | H1 | 180.0° | 180.0° |
| C6 | N1 | C1 | C2 | 100.7° | 85.0° |
| C6 | N1 | C1 | C | 135.4° | 155.0° |
| N1 | C6 | C7 | C8 | 91.9° | 60.3° |
| N1 | C6 | C7 | N2 | 147.8° | 179.7° |
| N1 | C6 | C7 | H7 | 27.2° | 59.7° |
| C6 | N1 | C1 | HA | 16.6° | 35.0° |
| C7 | C6 | N1 | C1 | 165.2° | 179.7° |
| C6 | C7 | C8 | N2 | 120.4° | 120.0° |
| C6 | C7 | C8 | H7 | 119.7° | 120.0° |
| C6 | C7 | N2 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | O1 | 66.9° | 55.0° |
| C6 | C7 | N2 | C9 | 131.7° | 155.0° |
| C7 | C6 | N1 | H1 | 14.8° | 0.3° |
| C6 | C7 | C8 | H81C | 173.3° | 65.0° |
| C6 | C7 | C8 | H82C | 52.9° | 175.0° |
| C6 | C7 | N2 | H2 | 48.3° | 25.0° |
| N1 | C1 | C2 | C | 123.2° | 120.0° |
| N1 | C1 | C2 | HA | 118.4° | 120.0° |
| N1 | C1 | C | HA | 119.5° | 120.0° |
| N1 | C1 | C2 | C3 | 64.5° | 65.0° |
| N1 | C1 | C | N3 | 168.2° | 180.0° |
| N1 | C1 | C | O | 13.1° | 0.0° |
| N1 | C1 | C2 | H21C | 175.1° | 55.0° |
| N1 | C1 | C2 | H22C | 55.9° | 175.0° |
| C2 | C1 | C | HA | 117.9° | 120.0° |
| C1 | C2 | C3 | H21C | 120.4° | 120.0° |
| C1 | C2 | C3 | H22C | 120.4° | 119.9° |
| C1 | C2 | C3 | C4 | 175.5° | 180.0° |
| C2 | C1 | C | N3 | 69.3° | 60.0° |
| C2 | C1 | C | O | 109.5° | 120.0° |
| C2 | C1 | N1 | H1 | 79.3° | 95.0° |
| C1 | C2 | H21C | H22C | 118.9° | 120.0° |
| C1 | C2 | C3 | H31C | 55.3° | 60.0° |
| C1 | C2 | C3 | H32C | 64.2° | 60.0° |
| C | C1 | C2 | C3 | 58.7° | 175.0° |
| C1 | C | N3 | O | 178.7° | 180.0° |
| C1 | C | N3 | C19 | 179.2° | 179.9° |
| C | C1 | N1 | H1 | 44.6° | 25.0° |
| C | C1 | C2 | H21C | 61.6° | 65.0° |
| C | C1 | C2 | H22C | 179.1° | 55.0° |
| C1 | C | N3 | H3 | 0.8° | 0.0° |
| C2 | C3 | C4 | H31C | 120.3° | 120.0° |
| C2 | C3 | C4 | H32C | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 177.4° | 180.0° |
| C3 | C2 | C1 | HA | 177.1° | 55.0° |
| C3 | C2 | H21C | H22C | 118.9° | 120.1° |
| C2 | C3 | H31C | H32C | 119.1° | 120.0° |
| C2 | C3 | C4 | H41C | 62.5° | 60.0° |
| C2 | C3 | C4 | H42C | 57.3° | 60.0° |
| C3 | C4 | C5 | H41C | 120.1° | 120.0° |
| C3 | C4 | C5 | H42C | 120.1° | 120.0° |
| C3 | C4 | C5 | N | 62.9° | 180.0° |
| C4 | C3 | C2 | H21C | 64.1° | 60.0° |
| C4 | C3 | C2 | H22C | 55.2° | 60.1° |
| C4 | C3 | H31C | H32C | 119.1° | 120.0° |
| C3 | C4 | H41C | H42C | 119.6° | 120.0° |
| C3 | C4 | C5 | H51C | 57.5° | 60.0° |
| C3 | C4 | C5 | H52C | 176.6° | 60.0° |
| C4 | C5 | N | H51C | 120.4° | 120.0° |
| C4 | C5 | N | H52C | 120.5° | 120.0° |
| C5 | C4 | C3 | H31C | 57.1° | 60.0° |
| C5 | C4 | C3 | H32C | 62.3° | 60.0° |
| C5 | C4 | H41C | H42C | 119.6° | 120.0° |
| C4 | C5 | H51C | H52C | 118.6° | 120.0° |
| C4 | C5 | N | HN1 | 180.0° | 180.0° |
| C4 | C5 | N | HN2 | 60.0° | 56.0° |
| N | C5 | C4 | H41C | 177.0° | 60.0° |
| N | C5 | C4 | H42C | 57.2° | 60.0° |
| N | C5 | H51C | H52C | 118.6° | 120.0° |
| C5 | N | HN1 | HN2 | 120.0° | 124.0° |
| C | N3 | C19 | H3 | 180.0° | 179.9° |
| C | N3 | C19 | C20 | 136.6° | 180.0° |
| N3 | C | C1 | HA | 48.7° | 60.0° |
| C | N3 | C19 | H191 | 103.5° | 60.0° |
| C | N3 | C19 | H192 | 16.8° | 60.0° |
| O | C | N3 | C19 | 2.1° | 0.0° |
| O | C | C1 | HA | 132.6° | 120.0° |
| O | C | N3 | H3 | 177.9° | 180.0° |
| N3 | C19 | C20 | H191 | 119.9° | 120.1° |
| N3 | C19 | C20 | H192 | 119.8° | 120.0° |
| N3 | C19 | C20 | C21 | 178.9° | 180.0° |
| N3 | C19 | H191 | H192 | 120.4° | 120.0° |
| N3 | C19 | C20 | H201 | 58.5° | 59.9° |
| N3 | C19 | C20 | H202 | 60.6° | 60.1° |
| C19 | C20 | C21 | H201 | 120.4° | 120.1° |
| C19 | C20 | C21 | H202 | 120.4° | 120.0° |
| C19 | C20 | C21 | C26 | 169.1° | 175.0° |
| C19 | C20 | C21 | C22 | 69.5° | 65.0° |
| C20 | C19 | N3 | H3 | 43.4° | 0.1° |
| C20 | C19 | H191 | H192 | 120.4° | 119.9° |
| C19 | C20 | H201 | H202 | 118.7° | 120.0° |
| C19 | C20 | C21 | H21 | 49.6° | 54.9° |
| C20 | C21 | C26 | C22 | 121.1° | 120.0° |
| C20 | C21 | C26 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 119.3° | 120.0° |
| C20 | C21 | C26 | C25 | 178.3° | 180.0° |
| C20 | C21 | C22 | C23 | 179.5° | 180.0° |
| C21 | C20 | C19 | H191 | 61.2° | 59.9° |
| C21 | C20 | C19 | H192 | 59.1° | 60.0° |
| C21 | C20 | H201 | H202 | 118.7° | 119.9° |
| C20 | C21 | C26 | H261 | 61.7° | 60.0° |
| C20 | C21 | C26 | H262 | 58.3° | 60.0° |
| C20 | C21 | C22 | H221 | 60.4° | 60.0° |
| C20 | C21 | C22 | H222 | 59.4° | 60.0° |
| C26 | C21 | C22 | H21 | 118.6° | 120.0° |
| C21 | C26 | C25 | H261 | 120.0° | 120.0° |
| C21 | C26 | C25 | H262 | 120.0° | 120.0° |
| C21 | C26 | C25 | C24 | 61.1° | 60.0° |
| C26 | C21 | C22 | C23 | 57.5° | 60.0° |
| C26 | C21 | C20 | H201 | 70.4° | 64.9° |
| C26 | C21 | C20 | H202 | 48.7° | 55.0° |
| C21 | C26 | H261 | H262 | 119.9° | 120.0° |
| C26 | C21 | C22 | H221 | 177.6° | 180.0° |
| C26 | C21 | C22 | H222 | 62.6° | 60.0° |
| C21 | C26 | C25 | H251 | 178.7° | 180.0° |
| C21 | C26 | C25 | H252 | 59.0° | 60.0° |
| C22 | C21 | C26 | C25 | 60.6° | 60.0° |
| C21 | C22 | C23 | C24 | 55.4° | 60.0° |
| C21 | C22 | C23 | H221 | 120.1° | 120.0° |
| C21 | C22 | C23 | H222 | 120.1° | 120.0° |
| C22 | C21 | C20 | H201 | 50.9° | 55.0° |
| C22 | C21 | C20 | H202 | 170.1° | 175.0° |
| C22 | C21 | C26 | H261 | 59.4° | 60.0° |
| C22 | C21 | C26 | H262 | 179.4° | 180.0° |
| C21 | C22 | H221 | H222 | 119.7° | 120.0° |
| C21 | C22 | C23 | H231 | 175.8° | 180.0° |
| C21 | C22 | C23 | H232 | 65.0° | 60.0° |
| C26 | C25 | C24 | H251 | 120.1° | 120.1° |
| C26 | C25 | C24 | H252 | 120.1° | 120.0° |
| C26 | C25 | C24 | C23 | 57.5° | 60.0° |
| C25 | C26 | C21 | H21 | 58.2° | 60.0° |
| C25 | C26 | H261 | H262 | 119.9° | 120.0° |
| C26 | C25 | H251 | H252 | 119.6° | 120.0° |
| C26 | C25 | C24 | H241 | 62.5° | 60.0° |
| C26 | C25 | C24 | H242 | 177.5° | 180.0° |
| C25 | C24 | C23 | H241 | 120.0° | 120.0° |
| C25 | C24 | C23 | H242 | 120.0° | 120.0° |
| C25 | C24 | C23 | C22 | 55.2° | 60.0° |
| C24 | C25 | C26 | H261 | 58.9° | 60.1° |
| C24 | C25 | C26 | H262 | 178.9° | 180.0° |
| C24 | C25 | H251 | H252 | 119.6° | 119.9° |
| C25 | C24 | H241 | H242 | 120.0° | 120.0° |
| C25 | C24 | C23 | H231 | 175.7° | 180.0° |
| C25 | C24 | C23 | H232 | 65.2° | 60.0° |
| C24 | C23 | C22 | H231 | 120.4° | 120.0° |
| C24 | C23 | C22 | H232 | 120.5° | 120.0° |
| C24 | C23 | C22 | H221 | 175.5° | 180.0° |
| C24 | C23 | C22 | H222 | 64.7° | 60.0° |
| C23 | C24 | C25 | H251 | 177.6° | 180.0° |
| C23 | C24 | C25 | H252 | 62.6° | 60.0° |
| C23 | C24 | H241 | H242 | 120.0° | 119.9° |
| C24 | C23 | H231 | H232 | 118.7° | 120.0° |
| C23 | C22 | C21 | H21 | 61.2° | 60.0° |
| C23 | C22 | H221 | H222 | 119.7° | 120.0° |
| C22 | C23 | C24 | H241 | 64.7° | 60.0° |
| C22 | C23 | C24 | H242 | 175.2° | 180.0° |
| C22 | C23 | H231 | H232 | 118.7° | 120.0° |
| C8 | C7 | N2 | H7 | 118.9° | 120.0° |
| C7 | C8 | O1 | H81C | 119.8° | 120.0° |
| C7 | C8 | O1 | H82C | 119.8° | 120.0° |
| C8 | C7 | N2 | C9 | 107.5° | 85.0° |
| C7 | C8 | H81C | H82C | 120.6° | 120.0° |
| C8 | C7 | N2 | H2 | 72.6° | 95.0° |
| C7 | C8 | O1 | HB | 180.0° | 180.0° |
| N2 | C7 | C8 | O1 | 172.8° | 65.0° |
| C7 | N2 | C9 | H2 | 180.0° | 180.0° |
| C7 | N2 | C9 | O3 | 12.8° | 0.0° |
| C7 | N2 | C9 | C10 | 173.4° | 180.0° |
| N2 | C7 | C8 | H81C | 53.0° | 175.0° |
| N2 | C7 | C8 | H82C | 67.4° | 55.0° |
| O1 | C8 | C7 | H7 | 52.9° | 175.0° |
| O1 | C8 | H81C | H82C | 120.7° | 120.0° |
| N2 | C9 | O3 | C10 | 173.5° | 179.9° |
| N2 | C9 | C10 | C11 | 83.4° | 180.0° |
| C9 | N2 | C7 | H7 | 11.4° | 35.0° |
| N2 | C9 | C10 | H101 | 156.8° | 60.0° |
| N2 | C9 | C10 | H102 | 36.5° | 60.0° |
| O3 | C9 | C10 | C11 | 90.3° | 0.0° |
| O3 | C9 | N2 | H2 | 167.2° | 180.0° |
| O3 | C9 | C10 | H101 | 29.5° | 120.0° |
| O3 | C9 | C10 | H102 | 149.8° | 120.0° |
| C9 | C10 | C11 | H101 | 119.9° | 120.0° |
| C9 | C10 | C11 | H102 | 119.9° | 120.0° |
| C9 | C10 | C11 | C12 | 54.7° | 180.0° |
| C10 | C9 | N2 | H2 | 6.6° | 0.1° |
| C9 | C10 | H101 | H102 | 120.4° | 120.0° |
| C9 | C10 | C11 | H111 | 176.1° | 60.0° |
| C9 | C10 | C11 | H112 | 66.7° | 60.0° |
| C10 | C11 | C12 | H111 | 121.4° | 120.0° |
| C10 | C11 | C12 | H112 | 121.4° | 120.0° |
| C10 | C11 | C12 | C13 | 163.7° | 180.0° |
| C11 | C10 | H101 | H102 | 120.3° | 120.1° |
| C10 | C11 | H111 | H112 | 115.5° | 120.0° |
| C10 | C11 | C12 | H121 | 76.6° | 60.0° |
| C10 | C11 | C12 | H122 | 44.1° | 60.0° |
| C11 | C12 | C13 | H121 | 119.6° | 120.0° |
| C11 | C12 | C13 | H122 | 119.6° | 120.0° |
| C11 | C12 | C13 | C14 | 56.8° | 180.0° |
| C12 | C11 | C10 | H101 | 65.2° | 60.0° |
| C12 | C11 | C10 | H102 | 174.6° | 60.0° |
| C12 | C11 | H111 | H112 | 115.4° | 120.0° |
| C11 | C12 | H121 | H122 | 121.1° | 120.0° |
| C11 | C12 | C13 | H131 | 65.7° | 59.9° |
| C11 | C12 | C13 | H132 | 179.4° | 60.0° |
| C12 | C13 | C14 | H131 | 122.5° | 120.1° |
| C12 | C13 | C14 | H132 | 122.6° | 120.0° |
| C12 | C13 | C14 | C15 | 165.0° | 180.0° |
| C13 | C12 | C11 | H111 | 42.3° | 60.0° |
| C13 | C12 | C11 | H112 | 74.8° | 60.0° |
| C13 | C12 | H121 | H122 | 121.2° | 120.0° |
| C12 | C13 | H131 | H132 | 111.3° | 120.0° |
| C12 | C13 | C14 | H141 | 73.9° | 59.9° |
| C12 | C13 | C14 | H142 | 43.9° | 60.0° |
| C13 | C14 | C15 | H141 | 121.1° | 120.0° |
| C13 | C14 | C15 | H142 | 121.1° | 119.9° |
| C13 | C14 | C15 | C16 | 175.5° | 180.0° |
| C14 | C13 | C12 | H121 | 176.4° | 60.0° |
| C14 | C13 | C12 | H122 | 62.8° | 60.1° |
| C14 | C13 | H131 | H132 | 111.2° | 120.0° |
| C13 | C14 | H141 | H142 | 116.6° | 119.9° |
| C13 | C14 | C15 | H151 | 63.4° | 60.0° |
| C13 | C14 | C15 | H152 | 54.4° | 60.0° |
| C14 | C15 | C16 | H151 | 121.1° | 120.0° |
| C14 | C15 | C16 | H152 | 121.1° | 120.0° |
| C14 | C15 | C16 | C17 | 168.2° | 180.0° |
| C15 | C14 | C13 | H131 | 42.4° | 59.9° |
| C15 | C14 | C13 | H132 | 72.5° | 60.0° |
| C15 | C14 | H141 | H142 | 116.6° | 120.1° |
| C14 | C15 | H151 | H152 | 116.6° | 120.0° |
| C14 | C15 | C16 | H161 | 49.1° | 60.0° |
| C14 | C15 | C16 | H162 | 72.6° | 60.0° |
| C15 | C16 | C17 | H161 | 119.2° | 120.1° |
| C15 | C16 | C17 | H162 | 119.1° | 120.0° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | C15 | C14 | H141 | 54.4° | 60.0° |
| C16 | C15 | C14 | H142 | 63.4° | 60.1° |
| C16 | C15 | H151 | H152 | 116.5° | 120.0° |
| C15 | C16 | H161 | H162 | 122.4° | 120.0° |
| C15 | C16 | C17 | H171 | 58.8° | 59.9° |
| C15 | C16 | C17 | H172 | 58.5° | 60.0° |
| C16 | C17 | C18 | H171 | 121.3° | 120.0° |
| C16 | C17 | C18 | H172 | 121.4° | 120.0° |
| C16 | C17 | C18 | O2 | 176.8° | 180.0° |
| C17 | C16 | C15 | H151 | 70.6° | 60.0° |
| C17 | C16 | C15 | H152 | 47.1° | 60.0° |
| C17 | C16 | H161 | H162 | 122.4° | 119.9° |
| C16 | C17 | H171 | H172 | 115.7° | 119.9° |
| C16 | C17 | C18 | H181 | 56.8° | 60.0° |
| C16 | C17 | C18 | H182 | 63.3° | 60.0° |
| C17 | C18 | O2 | H181 | 119.9° | 120.0° |
| C17 | C18 | O2 | H182 | 119.9° | 120.0° |
| C18 | C17 | C16 | H161 | 60.7° | 59.9° |
| C18 | C17 | C16 | H162 | 61.0° | 60.0° |
| C18 | C17 | H171 | H172 | 115.7° | 120.0° |
| C17 | C18 | H181 | H182 | 120.3° | 120.0° |
| C17 | C18 | O2 | HC | 180.0° | 180.0° |
| O2 | C18 | C17 | H171 | 61.9° | 60.0° |
| O2 | C18 | C17 | H172 | 55.4° | 60.0° |
| O2 | C18 | H181 | H182 | 120.3° | 120.0° |
| H1 | N1 | C1 | HA | 163.4° | 145.0° |
| H7 | C7 | C8 | H81C | 66.9° | 55.0° |
| H7 | C7 | C8 | H82C | 172.7° | 65.0° |
| H7 | C7 | N2 | H2 | 168.5° | 145.0° |
| HA | C1 | C2 | H21C | 56.7° | 175.0° |
| HA | C1 | C2 | H22C | 62.6° | 65.0° |
| H21C | C2 | C3 | H31C | 175.6° | 180.0° |
| H21C | C2 | C3 | H32C | 56.2° | 60.0° |
| H22C | C2 | C3 | H31C | 65.1° | 59.9° |
| H22C | C2 | C3 | H32C | 175.4° | 180.0° |
| H31C | C3 | C4 | H41C | 177.2° | 180.0° |
| H31C | C3 | C4 | H42C | 63.0° | 60.0° |
| H32C | C3 | C4 | H41C | 57.8° | 60.0° |
| H32C | C3 | C4 | H42C | 177.5° | 180.0° |
| H41C | C4 | C5 | H51C | 62.6° | 180.0° |
| H41C | C4 | C5 | H52C | 56.5° | 60.0° |
| H42C | C4 | C5 | H51C | 177.6° | 60.0° |
| H42C | C4 | C5 | H52C | 63.3° | 180.0° |
| H51C | C5 | N | HN1 | 59.6° | 60.0° |
| H51C | C5 | N | HN2 | 179.6° | 176.0° |
| H52C | C5 | N | HN1 | 59.5° | 60.0° |
| H52C | C5 | N | HN2 | 60.5° | 64.0° |
| H3 | N3 | C19 | H191 | 76.5° | 120.0° |
| H3 | N3 | C19 | H192 | 163.3° | 120.0° |
| H191 | C19 | C20 | H201 | 178.4° | 180.0° |
| H191 | C19 | C20 | H202 | 59.2° | 60.0° |
| H192 | C19 | C20 | H201 | 61.3° | 60.0° |
| H192 | C19 | C20 | H202 | 179.5° | 180.0° |
| H201 | C20 | C21 | H21 | 170.0° | 175.0° |
| H202 | C20 | C21 | H21 | 70.8° | 65.0° |
| H21 | C21 | C26 | H261 | 178.3° | 180.0° |
| H21 | C21 | C26 | H262 | 61.8° | 60.0° |
| H21 | C21 | C22 | H221 | 58.9° | 60.0° |
| H21 | C21 | C22 | H222 | 178.7° | 180.0° |
| H261 | C26 | C25 | H251 | 61.2° | 60.0° |
| H261 | C26 | C25 | H252 | 179.1° | NaN° |
| H262 | C26 | C25 | H251 | 58.7° | 60.0° |
| H262 | C26 | C25 | H252 | 61.0° | 60.1° |
| H221 | C22 | C23 | H231 | 64.0° | 60.0° |
| H221 | C22 | C23 | H232 | 55.1° | 60.1° |
| H222 | C22 | C23 | H231 | 55.7° | 60.0° |
| H222 | C22 | C23 | H232 | 174.9° | 180.0° |
| H251 | C25 | C24 | H241 | 57.6° | 60.0° |
| H251 | C25 | C24 | H242 | 62.4° | 60.0° |
| H252 | C25 | C24 | H241 | 177.3° | 180.0° |
| H252 | C25 | C24 | H242 | 57.3° | 60.0° |
| H241 | C24 | C23 | H231 | 55.7° | 60.0° |
| H241 | C24 | C23 | H232 | 174.8° | 180.0° |
| H242 | C24 | C23 | H231 | 64.3° | 60.0° |
| H242 | C24 | C23 | H232 | 54.8° | 60.1° |
| H81C | C8 | O1 | HB | 60.2° | 60.0° |
| H82C | C8 | O1 | HB | 60.2° | 60.0° |
| H101 | C10 | C11 | H111 | 56.2° | 180.0° |
| H101 | C10 | C11 | H112 | 173.4° | 60.0° |
| H102 | C10 | C11 | H111 | 64.0° | 60.0° |
| H102 | C10 | C11 | H112 | 53.1° | 180.0° |
| H111 | C11 | C12 | H121 | 161.9° | 180.0° |
| H111 | C11 | C12 | H122 | 77.3° | 60.0° |
| H112 | C11 | C12 | H121 | 44.8° | 60.0° |
| H112 | C11 | C12 | H122 | 165.6° | 180.0° |
| H121 | C12 | C13 | H131 | 53.9° | 180.0° |
| H121 | C12 | C13 | H132 | 61.0° | 60.0° |
| H122 | C12 | C13 | H131 | 174.7° | 60.0° |
| H122 | C12 | C13 | H132 | 59.8° | 180.0° |
| H131 | C13 | C14 | H141 | 163.5° | 180.0° |
| H131 | C13 | C14 | H142 | 78.7° | 60.0° |
| H132 | C13 | C14 | H141 | 48.6° | 60.0° |
| H132 | C13 | C14 | H142 | 166.4° | 180.0° |
| H141 | C14 | C15 | H151 | 175.5° | 180.0° |
| H141 | C14 | C15 | H152 | 66.7° | 60.0° |
| H142 | C14 | C15 | H151 | 57.7° | 60.0° |
| H142 | C14 | C15 | H152 | 175.5° | 179.9° |
| H151 | C15 | C16 | H161 | 170.2° | 180.0° |
| H151 | C15 | C16 | H162 | 48.5° | 60.0° |
| H152 | C15 | C16 | H161 | 72.0° | 60.0° |
| H152 | C15 | C16 | H162 | 166.3° | 180.0° |
| H161 | C16 | C17 | H171 | 178.0° | 180.0° |
| H161 | C16 | C17 | H172 | 60.7° | 60.0° |
| H162 | C16 | C17 | H171 | 60.3° | 60.0° |
| H162 | C16 | C17 | H172 | 177.6° | 180.0° |
| H171 | C17 | C18 | H181 | 178.2° | 180.0° |
| H171 | C17 | C18 | H182 | 58.0° | 60.0° |
| H172 | C17 | C18 | H181 | 64.5° | 60.0° |
| H172 | C17 | C18 | H182 | 175.3° | 180.0° |
| H181 | C18 | O2 | HC | 60.1° | 59.9° |
| H182 | C18 | O2 | HC | 60.0° | 60.0° |
