A1ARS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C10 | doub | 1.21Å | 1.21Å | |
| C10 | N2 | sing | 1.34Å | 1.33Å | |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| N2 | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | doub | 1.28Å | 1.26Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| O1 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C11 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C25 | sing | 1.53Å | 1.53Å | |
| C21 | C12 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C13 | C | sing | 1.53Å | 1.52Å | |
| C | N3 | sing | 1.47Å | 1.45Å | |
| O4 | C13 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C17 | O4 | sing | 1.43Å | 1.44Å | |
| C20 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N3 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O6 | doub | 1.21Å | 1.22Å | |
| O5 | C15 | sing | 1.35Å | 1.45Å | |
| C16 | O5 | sing | 1.45Å | 1.44Å | |
| C27 | C16 | sing | 1.51Å | 1.52Å | |
| C27 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| N | HN | sing | 0.97Å | 1.00Å | |
| C | H0 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | 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 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C10 | N2 | 125.3° | 125.0° |
| O3 | C10 | C7 | 122.2° | 124.9° |
| N2 | C10 | C7 | 112.4° | 110.1° |
| C10 | N2 | C9 | 111.4° | 111.3° |
| C10 | N2 | HN2 | 124.3° | 124.4° |
| C10 | C7 | C8 | 102.6° | 104.2° |
| C10 | C7 | C6 | 110.8° | 110.5° |
| C10 | C7 | H7 | 110.3° | 110.5° |
| N2 | C9 | C8 | 105.1° | 105.5° |
| N2 | C9 | H92 | 110.5° | 110.2° |
| N2 | C9 | H91 | 110.6° | 110.3° |
| C9 | N2 | HN2 | 124.3° | 124.3° |
| C9 | C8 | C7 | 105.7° | 101.8° |
| C9 | C8 | H81 | 110.4° | 111.0° |
| C9 | C8 | H82 | 110.4° | 111.0° |
| C8 | C9 | H92 | 110.6° | 110.2° |
| C8 | C9 | H91 | 110.5° | 110.2° |
| C8 | C7 | C6 | 112.9° | 110.5° |
| C8 | C7 | H7 | 110.0° | 110.6° |
| C7 | C8 | H81 | 110.4° | 111.0° |
| C7 | C8 | H82 | 110.4° | 110.9° |
| C7 | C6 | C4 | 112.7° | 109.5° |
| C7 | C6 | H61 | 108.6° | 109.4° |
| C7 | C6 | H62 | 108.7° | 109.4° |
| C6 | C7 | H7 | 109.9° | 110.4° |
| C6 | C4 | C5 | 110.8° | 109.5° |
| C6 | C4 | N1 | 111.8° | 109.5° |
| C6 | C4 | H4 | 107.8° | 109.4° |
| C4 | C6 | H61 | 108.7° | 109.5° |
| C4 | C6 | H62 | 108.7° | 109.5° |
| C5 | C4 | N1 | 109.7° | 109.5° |
| C4 | C5 | N4 | 123.7° | 120.0° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C4 | C5 | H5 | 118.2° | 120.0° |
| C4 | N1 | C3 | 118.0° | 120.1° |
| N1 | C4 | H4 | 108.6° | 109.5° |
| C4 | N1 | HN1 | 121.0° | 120.0° |
| N4 | C5 | H5 | 118.1° | 120.0° |
| C5 | N4 | HN4 | 112.0° | 120.0° |
| N1 | C3 | O1 | 120.3° | 120.0° |
| N1 | C3 | C2 | 119.8° | 120.0° |
| C3 | N1 | HN1 | 121.0° | 120.0° |
| O1 | C3 | C2 | 119.9° | 120.0° |
| C3 | C2 | C11 | 111.7° | 109.4° |
| C3 | C2 | N | 110.9° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C11 | C2 | N | 107.9° | 109.5° |
| C2 | C11 | C12 | 113.9° | 109.4° |
| C2 | C11 | H111 | 108.4° | 109.5° |
| C2 | C11 | H112 | 108.4° | 109.5° |
| C11 | C2 | H2 | 108.3° | 109.5° |
| C2 | N | C1 | 122.6° | 120.0° |
| C2 | N | HN | 118.7° | 120.0° |
| N | C2 | H2 | 109.3° | 109.5° |
| C11 | C12 | C25 | 112.6° | 109.5° |
| C11 | C12 | C21 | 110.6° | 109.5° |
| C12 | C11 | H111 | 108.3° | 109.5° |
| C12 | C11 | H112 | 108.3° | 109.5° |
| C11 | C12 | H12 | 107.6° | 109.5° |
| C25 | C12 | C21 | 110.6° | 109.5° |
| C12 | C25 | C24 | 111.7° | 109.5° |
| C25 | C12 | H12 | 107.6° | 109.5° |
| C12 | C25 | H252 | 109.0° | 109.5° |
| C12 | C25 | H251 | 108.9° | 109.5° |
| C12 | C21 | C22 | 112.0° | 109.5° |
| C21 | C12 | H12 | 107.7° | 109.5° |
| C12 | C21 | H212 | 108.8° | 109.5° |
| C12 | C21 | H211 | 108.8° | 109.4° |
| C25 | C24 | C23 | 111.3° | 109.5° |
| C25 | C24 | H242 | 109.0° | 109.4° |
| C25 | C24 | H241 | 109.0° | 109.5° |
| C24 | C25 | H252 | 108.9° | 109.4° |
| C24 | C25 | H251 | 108.9° | 109.5° |
| C24 | C23 | C22 | 111.5° | 109.5° |
| C24 | C23 | H232 | 109.0° | 109.5° |
| C24 | C23 | H231 | 108.9° | 109.5° |
| C23 | C24 | H242 | 109.0° | 109.5° |
| C23 | C24 | H241 | 109.0° | 109.5° |
| C23 | C22 | C21 | 110.3° | 109.4° |
| C23 | C22 | H222 | 109.3° | 109.5° |
| C23 | C22 | H221 | 109.3° | 109.4° |
| C22 | C23 | H232 | 109.0° | 109.5° |
| C22 | C23 | H231 | 109.0° | 109.5° |
| C22 | C21 | H212 | 108.8° | 109.5° |
| C22 | C21 | H211 | 108.8° | 109.5° |
| C21 | C22 | H222 | 109.3° | 109.5° |
| C21 | C22 | H221 | 109.3° | 109.5° |
| N | C1 | O | 122.3° | 120.0° |
| N | C1 | C | 115.4° | 120.0° |
| C1 | N | HN | 118.7° | 120.0° |
| O | C1 | C | 122.4° | 120.0° |
| C1 | C | C13 | 109.3° | 109.5° |
| C1 | C | N3 | 111.5° | 109.5° |
| C1 | C | H0 | 108.6° | 109.5° |
| C13 | C | N3 | 109.4° | 109.5° |
| C | C13 | O4 | 109.9° | 109.5° |
| C | C13 | C14 | 109.2° | 109.5° |
| C13 | C | H0 | 108.5° | 109.5° |
| C | C13 | H13 | 108.7° | 109.5° |
| C | N3 | C15 | 123.4° | 120.0° |
| N3 | C | H0 | 109.5° | 109.4° |
| C | N3 | HN3 | 118.3° | 120.0° |
| O4 | C13 | C14 | 110.6° | 109.4° |
| C13 | O4 | C17 | 117.1° | 114.0° |
| O4 | C13 | H13 | 109.8° | 109.5° |
| C14 | C13 | H13 | 108.6° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.4° | 109.4° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| O4 | C17 | C20 | 108.1° | 109.5° |
| O4 | C17 | C19 | 110.3° | 109.5° |
| O4 | C17 | C18 | 111.5° | 109.5° |
| C20 | C17 | C19 | 110.1° | 109.5° |
| C20 | C17 | C18 | 108.8° | 109.5° |
| C17 | C20 | H203 | 109.5° | 109.5° |
| C17 | C20 | H202 | 109.5° | 109.5° |
| C17 | C20 | H201 | 109.5° | 109.4° |
| C19 | C17 | C18 | 108.0° | 109.4° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.4° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| N3 | C15 | O6 | 123.9° | 120.0° |
| N3 | C15 | O5 | 117.8° | 120.0° |
| C15 | N3 | HN3 | 118.3° | 120.0° |
| O6 | C15 | O5 | 118.3° | 120.0° |
| C15 | O5 | C16 | 119.6° | 117.0° |
| O5 | C16 | C27 | 111.9° | 109.5° |
| O5 | C16 | H16 | 108.8° | 109.5° |
| O5 | C16 | H162 | 108.8° | 109.4° |
| C16 | C27 | C32 | 120.3° | 120.0° |
| C16 | C27 | C28 | 120.3° | 120.0° |
| C27 | C16 | H16 | 108.9° | 109.5° |
| C27 | C16 | H162 | 108.9° | 109.4° |
| C32 | C27 | C28 | 119.4° | 120.0° |
| C27 | C32 | C31 | 120.0° | 120.0° |
| C27 | C32 | H32 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.3° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C32 | C31 | C30 | 120.5° | 120.0° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C31 | C30 | C29 | 119.5° | 120.0° |
| C31 | C30 | H30 | 120.2° | 120.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C30 | C29 | C28 | 120.4° | 120.0° |
| C30 | C29 | H29 | 119.8° | 119.9° |
| C29 | C30 | H30 | 120.3° | 120.1° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | H29 | 119.8° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.5° |
| H16 | C16 | H162 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H203 | C20 | H202 | 109.5° | 109.4° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.4° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.4° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 110.9° |
| H92 | C9 | H91 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C10 | N2 | C7 | 180.0° | 179.8° |
| O3 | C10 | N2 | C9 | 179.8° | 179.8° |
| O3 | C10 | C7 | C8 | 169.8° | 163.5° |
| O3 | C10 | C7 | C6 | 49.0° | 77.8° |
| O3 | C10 | C7 | H7 | 73.0° | 44.7° |
| O3 | C10 | N2 | HN2 | 0.2° | 0.1° |
| C10 | N2 | C9 | HN2 | 180.0° | 179.9° |
| C10 | N2 | C9 | C8 | 9.9° | 17.0° |
| N2 | C10 | C7 | C8 | 10.2° | 16.2° |
| N2 | C10 | C7 | C6 | 131.0° | 102.4° |
| N2 | C10 | C7 | H7 | 107.0° | 135.1° |
| C10 | N2 | C9 | H92 | 109.5° | 101.9° |
| C10 | N2 | C9 | H91 | 129.2° | 136.1° |
| C7 | C10 | N2 | C9 | 0.2° | 0.4° |
| C10 | C7 | C8 | C9 | 15.3° | 24.8° |
| C10 | C7 | C8 | C6 | 119.4° | 118.7° |
| C10 | C7 | C8 | H7 | 117.4° | 118.7° |
| C10 | C7 | C6 | H7 | 122.2° | 122.5° |
| C10 | C7 | C6 | C4 | 175.5° | 66.5° |
| C10 | C7 | C6 | H61 | 64.0° | 53.6° |
| C10 | C7 | C6 | H62 | 55.0° | 173.5° |
| C10 | C7 | C8 | H81 | 134.8° | 143.0° |
| C10 | C7 | C8 | H82 | 104.1° | 93.4° |
| C7 | C10 | N2 | HN2 | 179.8° | 179.6° |
| N2 | C9 | C8 | H92 | 119.3° | 119.0° |
| N2 | C9 | C8 | H91 | 119.3° | 119.1° |
| N2 | C9 | C8 | C7 | 15.7° | 25.4° |
| N2 | C9 | C8 | H81 | 135.1° | 143.5° |
| N2 | C9 | C8 | H82 | 103.7° | 92.7° |
| N2 | C9 | H92 | H91 | 122.0° | 122.0° |
| C9 | C8 | C7 | H81 | 119.4° | 118.2° |
| C9 | C8 | C7 | H82 | 119.4° | 118.2° |
| C9 | C8 | C7 | C6 | 134.7° | 93.9° |
| C9 | C8 | C7 | H7 | 102.1° | 143.5° |
| C9 | C8 | H81 | H82 | 121.7° | 123.9° |
| C8 | C9 | H92 | H91 | 122.0° | 121.9° |
| C8 | C9 | N2 | HN2 | 170.2° | 163.0° |
| C8 | C7 | C6 | H7 | 123.3° | 122.7° |
| C8 | C7 | C6 | C4 | 70.0° | 178.8° |
| C8 | C7 | C6 | H61 | 50.5° | 61.2° |
| C8 | C7 | C6 | H62 | 169.5° | 58.8° |
| C7 | C8 | H81 | H82 | 121.7° | 123.7° |
| C7 | C8 | C9 | H92 | 103.6° | 93.6° |
| C7 | C8 | C9 | H91 | 135.0° | 144.5° |
| C7 | C6 | C4 | H61 | 120.5° | 120.0° |
| C7 | C6 | C4 | H62 | 120.5° | 120.0° |
| C7 | C6 | C4 | C5 | 176.6° | 175.0° |
| C7 | C6 | C4 | N1 | 60.7° | 65.0° |
| C7 | C6 | C4 | H4 | 58.6° | 55.0° |
| C7 | C6 | H61 | H62 | 118.5° | 119.9° |
| C6 | C7 | C8 | H81 | 105.9° | 24.3° |
| C6 | C7 | C8 | H82 | 15.3° | 148.0° |
| C6 | C4 | C5 | N1 | 123.9° | 120.0° |
| C6 | C4 | C5 | H4 | 117.8° | 120.0° |
| C6 | C4 | N1 | H4 | 118.8° | 120.0° |
| C6 | C4 | C5 | N4 | 84.9° | 120.0° |
| C6 | C4 | N1 | C3 | 110.4° | 155.0° |
| C6 | C4 | C5 | H5 | 95.1° | 59.9° |
| C4 | C6 | H61 | H62 | 118.6° | 120.0° |
| C4 | C6 | C7 | H7 | 53.3° | 56.1° |
| C6 | C4 | N1 | HN1 | 69.6° | 25.0° |
| C5 | C4 | N1 | H4 | 117.8° | 120.0° |
| C4 | C5 | N4 | H5 | 180.0° | 179.9° |
| C5 | C4 | N1 | C3 | 126.3° | 85.0° |
| C5 | C4 | C6 | H61 | 56.1° | 65.0° |
| C5 | C4 | C6 | H62 | 62.9° | 55.0° |
| C5 | C4 | N1 | HN1 | 53.7° | 95.0° |
| C4 | C5 | N4 | HN4 | 180.0° | 179.9° |
| N1 | C4 | C5 | N4 | 151.2° | 0.1° |
| C4 | N1 | C3 | HN1 | 180.0° | 180.0° |
| C4 | N1 | C3 | O1 | 6.4° | 0.0° |
| C4 | N1 | C3 | C2 | 174.2° | 180.0° |
| N1 | C4 | C5 | H5 | 28.8° | 180.0° |
| N1 | C4 | C6 | H61 | 178.9° | 55.0° |
| N1 | C4 | C6 | H62 | 59.8° | 175.0° |
| N4 | C5 | C4 | H4 | 32.9° | 120.0° |
| N1 | C3 | O1 | C2 | 179.4° | 180.0° |
| N1 | C3 | C2 | C11 | 106.0° | 60.0° |
| N1 | C3 | C2 | N | 133.6° | 180.0° |
| N1 | C3 | C2 | H2 | 13.4° | 60.0° |
| C3 | N1 | C4 | H4 | 8.4° | 35.0° |
| O1 | C3 | C2 | C11 | 74.7° | 120.0° |
| O1 | C3 | C2 | N | 45.8° | 0.1° |
| O1 | C3 | C2 | H2 | 165.9° | 120.0° |
| O1 | C3 | N1 | HN1 | 173.6° | 180.0° |
| C3 | C2 | C11 | N | 122.2° | 120.0° |
| C3 | C2 | C11 | H2 | 119.6° | 120.0° |
| C3 | C2 | N | H2 | 119.7° | 120.1° |
| C3 | C2 | C11 | C12 | 141.4° | 175.0° |
| C3 | C2 | N | C1 | 68.2° | 155.0° |
| C3 | C2 | N | HN | 111.8° | 25.2° |
| C3 | C2 | C11 | H111 | 98.0° | 55.0° |
| C3 | C2 | C11 | H112 | 20.7° | 65.0° |
| C2 | C3 | N1 | HN1 | 5.8° | 0.0° |
| C11 | C2 | N | H2 | 117.6° | 120.0° |
| C2 | C11 | C12 | H111 | 120.7° | 120.0° |
| C2 | C11 | C12 | H112 | 120.7° | 120.0° |
| C2 | C11 | C12 | C25 | 21.3° | 175.0° |
| C2 | C11 | C12 | C21 | 145.5° | 65.0° |
| C11 | C2 | N | C1 | 169.1° | 85.0° |
| C11 | C2 | N | HN | 10.8° | 94.7° |
| C2 | C11 | H111 | H112 | 118.0° | 120.0° |
| C2 | C11 | C12 | H12 | 97.1° | 55.0° |
| N | C2 | C11 | C12 | 96.4° | 65.0° |
| C2 | N | C1 | HN | 180.0° | 179.8° |
| C2 | N | C1 | O | 2.3° | 0.2° |
| C2 | N | C1 | C | 178.3° | 179.7° |
| N | C2 | C11 | H111 | 24.2° | 175.0° |
| N | C2 | C11 | H112 | 142.9° | 55.0° |
| C11 | C12 | C25 | C21 | 124.2° | 120.0° |
| C11 | C12 | C25 | H12 | 118.4° | 120.0° |
| C11 | C12 | C21 | H12 | 117.3° | 120.0° |
| C11 | C12 | C25 | C24 | 178.5° | 180.0° |
| C11 | C12 | C21 | C22 | 179.3° | NaN° |
| C12 | C11 | H111 | H112 | 118.0° | 120.0° |
| C12 | C11 | C2 | H2 | 21.8° | 55.0° |
| C11 | C12 | C21 | H212 | 60.3° | 60.0° |
| C11 | C12 | C21 | H211 | 58.9° | 60.0° |
| C11 | C12 | C25 | H252 | 61.2° | 60.0° |
| C11 | C12 | C25 | H251 | 58.2° | 60.0° |
| C25 | C12 | C21 | H12 | 117.3° | 120.0° |
| C12 | C25 | C24 | H252 | 120.4° | 120.0° |
| C12 | C25 | C24 | H251 | 120.4° | 120.0° |
| C12 | C25 | C24 | C23 | 54.9° | 60.0° |
| C25 | C12 | C21 | C22 | 55.3° | 60.0° |
| C25 | C12 | C11 | H111 | 99.4° | 65.0° |
| C25 | C12 | C11 | H112 | 142.0° | 55.0° |
| C25 | C12 | C21 | H212 | 65.1° | 60.0° |
| C25 | C12 | C21 | H211 | 175.7° | 180.0° |
| C12 | C25 | C24 | H242 | 65.3° | 180.0° |
| C12 | C25 | C24 | H241 | 175.2° | 60.0° |
| C12 | C25 | H252 | H251 | 119.0° | 120.0° |
| C21 | C12 | C25 | C24 | 54.3° | 60.0° |
| C12 | C21 | C22 | C23 | 56.1° | 60.0° |
| C12 | C21 | C22 | H212 | 120.4° | 120.0° |
| C12 | C21 | C22 | H211 | 120.4° | 120.0° |
| C21 | C12 | C11 | H111 | 24.9° | 55.0° |
| C21 | C12 | C11 | H112 | 93.8° | 175.0° |
| C12 | C21 | H212 | H211 | 118.8° | 120.0° |
| C12 | C21 | C22 | H222 | 64.0° | 180.0° |
| C12 | C21 | C22 | H221 | 176.2° | 60.0° |
| C21 | C12 | C25 | H252 | 174.6° | 180.0° |
| C21 | C12 | C25 | H251 | 66.0° | 60.0° |
| C25 | C24 | C23 | H242 | 120.3° | 120.0° |
| C25 | C24 | C23 | H241 | 120.3° | 120.0° |
| C25 | C24 | C23 | C22 | 55.8° | 60.0° |
| C24 | C25 | C12 | H12 | 63.1° | 60.0° |
| C25 | C24 | C23 | H232 | 176.1° | 60.0° |
| C25 | C24 | C23 | H231 | 64.5° | 180.0° |
| C25 | C24 | H242 | H241 | 119.2° | 120.0° |
| C24 | C25 | H252 | H251 | 118.9° | 120.0° |
| C24 | C23 | C22 | H232 | 120.3° | 120.0° |
| C24 | C23 | C22 | H231 | 120.3° | 120.0° |
| C24 | C23 | C22 | C21 | 56.0° | 60.0° |
| C24 | C23 | C22 | H222 | 64.1° | 180.0° |
| C24 | C23 | C22 | H221 | 176.2° | 60.0° |
| C24 | C23 | H232 | H231 | 119.1° | 120.0° |
| C23 | C24 | H242 | H241 | 119.2° | 120.0° |
| C23 | C24 | C25 | H252 | 175.3° | 180.0° |
| C23 | C24 | C25 | H251 | 65.4° | 60.0° |
| C23 | C22 | C21 | H222 | 120.2° | 120.0° |
| C23 | C22 | C21 | H221 | 120.1° | 120.0° |
| C23 | C22 | C21 | H212 | 64.3° | 60.0° |
| C23 | C22 | C21 | H211 | 176.5° | 179.9° |
| C23 | C22 | H222 | H221 | 119.6° | 120.0° |
| C22 | C23 | H232 | H231 | 119.1° | 120.0° |
| C22 | C23 | C24 | H242 | 64.5° | 180.0° |
| C22 | C23 | C24 | H241 | 176.1° | 60.0° |
| C22 | C21 | C12 | H12 | 62.1° | 60.0° |
| C22 | C21 | H212 | H211 | 118.8° | 120.0° |
| C21 | C22 | H222 | H221 | 119.6° | 120.1° |
| C21 | C22 | C23 | H232 | 176.4° | 60.0° |
| C21 | C22 | C23 | H231 | 64.2° | 180.0° |
| N | C1 | O | C | 179.3° | 180.0° |
| N | C1 | C | C13 | 114.0° | 60.0° |
| N | C1 | C | N3 | 125.0° | 180.0° |
| N | C1 | C | H0 | 4.2° | 60.0° |
| C1 | N | C2 | H2 | 51.6° | 34.9° |
| O | C1 | C | C13 | 65.4° | 120.0° |
| O | C1 | C | N3 | 55.6° | 0.0° |
| O | C1 | N | HN | 177.7° | 180.0° |
| O | C1 | C | H0 | 176.4° | 120.0° |
| C1 | C | C13 | N3 | 122.3° | 120.0° |
| C1 | C | C13 | H0 | 118.3° | 120.0° |
| C1 | C | N3 | H0 | 120.3° | 120.0° |
| C1 | C | C13 | O4 | 167.2° | 55.0° |
| C1 | C | C13 | C14 | 45.7° | 175.0° |
| C1 | C | N3 | C15 | 106.5° | 155.0° |
| C | C1 | N | HN | 1.7° | 0.1° |
| C1 | C | C13 | H13 | 72.7° | 65.0° |
| C1 | C | N3 | HN3 | 73.5° | 25.1° |
| C13 | C | N3 | H0 | 118.8° | 120.1° |
| C | C13 | O4 | C14 | 120.7° | 120.0° |
| C | C13 | O4 | H13 | 119.5° | 120.1° |
| C | C13 | C14 | H13 | 118.4° | 120.0° |
| C | C13 | O4 | C17 | 128.2° | 141.1° |
| C13 | C | N3 | C15 | 132.6° | 85.0° |
| C | C13 | C14 | H142 | 180.0° | 60.8° |
| C | C13 | C14 | H143 | 60.0° | 179.2° |
| C | C13 | C14 | H141 | 60.0° | 59.3° |
| C13 | C | N3 | HN3 | 47.4° | 94.9° |
| N3 | C | C13 | O4 | 70.6° | 65.0° |
| N3 | C | C13 | C14 | 168.0° | 55.0° |
| C | N3 | C15 | HN3 | 180.0° | 179.9° |
| C | N3 | C15 | O6 | 4.4° | 0.1° |
| C | N3 | C15 | O5 | 175.1° | 180.0° |
| N3 | C | C13 | H13 | 49.6° | 175.0° |
| O4 | C13 | C14 | H13 | 120.5° | 120.0° |
| C13 | O4 | C17 | C20 | 155.2° | 174.2° |
| C13 | O4 | C17 | C19 | 84.3° | 65.8° |
| C13 | O4 | C17 | C18 | 35.7° | 54.2° |
| O4 | C13 | C | H0 | 48.9° | 175.0° |
| O4 | C13 | C14 | H142 | 58.9° | 59.2° |
| O4 | C13 | C14 | H143 | 178.9° | 60.8° |
| O4 | C13 | C14 | H141 | 61.1° | 179.3° |
| C14 | C13 | O4 | C17 | 111.1° | 98.9° |
| C14 | C13 | C | H0 | 72.6° | 65.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H141 | 120.0° | 120.0° |
| C13 | C14 | H143 | H141 | 120.0° | 120.0° |
| O4 | C17 | C20 | C19 | 120.6° | 120.0° |
| O4 | C17 | C20 | C18 | 121.2° | 120.0° |
| O4 | C17 | C19 | C18 | 122.1° | 120.0° |
| C17 | O4 | C13 | H13 | 8.7° | 21.1° |
| O4 | C17 | C18 | H182 | 180.0° | 56.5° |
| O4 | C17 | C18 | H183 | 60.0° | 176.5° |
| O4 | C17 | C18 | H181 | 60.0° | 63.5° |
| O4 | C17 | C19 | H192 | 180.0° | 60.0° |
| O4 | C17 | C19 | H191 | 60.0° | 180.0° |
| O4 | C17 | C19 | H193 | 60.0° | 60.0° |
| O4 | C17 | C20 | H203 | 180.0° | 60.0° |
| O4 | C17 | C20 | H202 | 60.0° | 180.0° |
| O4 | C17 | C20 | H201 | 60.0° | 60.0° |
| C20 | C17 | C19 | C18 | 118.7° | 120.0° |
| C20 | C17 | C18 | H182 | 60.9° | 63.5° |
| C20 | C17 | C18 | H183 | 179.1° | 56.4° |
| C20 | C17 | C18 | H181 | 59.1° | 176.5° |
| C20 | C17 | C19 | H192 | 60.8° | 180.0° |
| C20 | C17 | C19 | H191 | 59.3° | 60.0° |
| C20 | C17 | C19 | H193 | 179.3° | 60.0° |
| C17 | C20 | H203 | H202 | 120.0° | 120.0° |
| C17 | C20 | H203 | H201 | 120.0° | 120.0° |
| C17 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C17 | C18 | H182 | 58.6° | 176.5° |
| C19 | C17 | C18 | H183 | 61.4° | 63.5° |
| C19 | C17 | C18 | H181 | 178.6° | 56.5° |
| C17 | C19 | H192 | H191 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C19 | C17 | C20 | H203 | 59.4° | 60.0° |
| C19 | C17 | C20 | H202 | 179.4° | 60.0° |
| C19 | C17 | C20 | H201 | 60.6° | 180.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H181 | 120.0° | 120.0° |
| C17 | C18 | H183 | H181 | 120.0° | 120.1° |
| C18 | C17 | C19 | H192 | 57.9° | 60.0° |
| C18 | C17 | C19 | H191 | 177.9° | 60.0° |
| C18 | C17 | C19 | H193 | 62.1° | 180.0° |
| C18 | C17 | C20 | H203 | 58.8° | 179.9° |
| C18 | C17 | C20 | H202 | 61.2° | 60.0° |
| C18 | C17 | C20 | H201 | 178.8° | 60.0° |
| N3 | C15 | O6 | O5 | 179.5° | 180.0° |
| N3 | C15 | O5 | C16 | 169.1° | 180.0° |
| C15 | N3 | C | H0 | 13.8° | 35.1° |
| O6 | C15 | O5 | C16 | 11.4° | 0.0° |
| O6 | C15 | N3 | HN3 | 175.6° | 180.0° |
| C15 | O5 | C16 | C27 | 73.9° | 180.0° |
| C15 | O5 | C16 | H16 | 46.5° | 60.0° |
| C15 | O5 | C16 | H162 | 165.7° | 60.0° |
| O5 | C15 | N3 | HN3 | 4.9° | 0.1° |
| O5 | C16 | C27 | H16 | 120.4° | 120.0° |
| O5 | C16 | C27 | H162 | 120.3° | 119.9° |
| O5 | C16 | C27 | C32 | 79.5° | 90.0° |
| O5 | C16 | C27 | C28 | 101.7° | 89.8° |
| O5 | C16 | H16 | H162 | 118.9° | 120.0° |
| C16 | C27 | C32 | C28 | 178.8° | 179.8° |
| C16 | C27 | C32 | C31 | 179.5° | 179.7° |
| C16 | C27 | C28 | C29 | 179.7° | 180.0° |
| C27 | C16 | H16 | H162 | 118.9° | 120.0° |
| C16 | C27 | C28 | H28 | 0.3° | 0.1° |
| C16 | C27 | C32 | H32 | 0.6° | 0.1° |
| C27 | C32 | C31 | H32 | 180.0° | 179.8° |
| C27 | C32 | C31 | C30 | 0.1° | 0.5° |
| C32 | C27 | C28 | C29 | 0.9° | 0.2° |
| C32 | C27 | C16 | H16 | 160.2° | 150.0° |
| C32 | C27 | C16 | H162 | 40.9° | 29.9° |
| C32 | C27 | C28 | H28 | 179.1° | 179.7° |
| C27 | C32 | C31 | H31 | 179.9° | 179.7° |
| C28 | C27 | C32 | C31 | 0.6° | 0.5° |
| C27 | C28 | C29 | C30 | 0.6° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C28 | C27 | C16 | H16 | 18.6° | 30.2° |
| C28 | C27 | C16 | H162 | 137.9° | 150.3° |
| C27 | C28 | C29 | H29 | 179.4° | 180.0° |
| C28 | C27 | C32 | H32 | 179.4° | 179.7° |
| C32 | C31 | C30 | H31 | 180.0° | 179.8° |
| C32 | C31 | C30 | C29 | 0.2° | 0.3° |
| C32 | C31 | C30 | H30 | 179.7° | 179.7° |
| C31 | C30 | C29 | H30 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 0.0° | 0.0° |
| C31 | C30 | C29 | H29 | 179.9° | 180.0° |
| C30 | C31 | C32 | H32 | 180.0° | 179.7° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | H28 | 179.4° | 180.0° |
| C29 | C30 | C31 | H31 | 179.8° | 180.0° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| HN | N | C2 | H2 | 128.4° | 145.3° |
| H0 | C | C13 | H13 | 169.0° | 55.0° |
| H0 | C | N3 | HN3 | 166.2° | 145.0° |
| H111 | C11 | C12 | H12 | 142.2° | 175.0° |
| H111 | C11 | C2 | H2 | 142.5° | 65.0° |
| H112 | C11 | C12 | H12 | 23.5° | 65.0° |
| H112 | C11 | C2 | H2 | 98.9° | 175.0° |
| H12 | C12 | C21 | H212 | 177.6° | 180.0° |
| H12 | C12 | C21 | H211 | 58.3° | 60.0° |
| H12 | C12 | C25 | H252 | 57.3° | 60.0° |
| H12 | C12 | C25 | H251 | 176.6° | 180.0° |
| H13 | C13 | C14 | H142 | 61.6° | 179.2° |
| H13 | C13 | C14 | H143 | 58.4° | 59.2° |
| H13 | C13 | C14 | H141 | 178.4° | 60.8° |
| H142 | C14 | H143 | H141 | 120.0° | 120.1° |
| H182 | C18 | H183 | H181 | 120.0° | 119.9° |
| H192 | C19 | H191 | H193 | 120.0° | 120.0° |
| H203 | C20 | H202 | H201 | 120.0° | 120.0° |
| H212 | C21 | C22 | H222 | 175.6° | 60.0° |
| H212 | C21 | C22 | H221 | 55.9° | 180.0° |
| H211 | C21 | C22 | H222 | 56.3° | 60.1° |
| H211 | C21 | C22 | H221 | 63.4° | 60.0° |
| H222 | C22 | C23 | H232 | 56.2° | 60.0° |
| H222 | C22 | C23 | H231 | 175.6° | 60.0° |
| H221 | C22 | C23 | H232 | 63.5° | 180.0° |
| H221 | C22 | C23 | H231 | 55.9° | 60.0° |
| H232 | C23 | C24 | H242 | 55.9° | 60.0° |
| H232 | C23 | C24 | H241 | 63.6° | 180.0° |
| H231 | C23 | C24 | H242 | 175.2° | 60.0° |
| H231 | C23 | C24 | H241 | 55.8° | 60.0° |
| H242 | C24 | C25 | H252 | 55.0° | 60.0° |
| H242 | C24 | C25 | H251 | 174.3° | 60.0° |
| H241 | C24 | C25 | H252 | 64.4° | 60.0° |
| H241 | C24 | C25 | H251 | 54.8° | 180.0° |
| H28 | C28 | C29 | H29 | 0.6° | 0.0° |
| H29 | C29 | C30 | H30 | 0.0° | 0.0° |
| H30 | C30 | C31 | H31 | 0.2° | 0.0° |
| H31 | C31 | C32 | H32 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 147.0° | 60.0° |
| H4 | C4 | C6 | H61 | 61.8° | 175.0° |
| H4 | C4 | C6 | H62 | 179.1° | 65.0° |
| H4 | C4 | N1 | HN1 | 171.6° | 145.0° |
| H5 | C5 | N4 | HN4 | 0.0° | 0.0° |
| H61 | C6 | C7 | H7 | 173.8° | 176.1° |
| H62 | C6 | C7 | H7 | 67.2° | 63.9° |
| H7 | C7 | C8 | H81 | 17.4° | 98.3° |
| H7 | C7 | C8 | H82 | 138.5° | 25.4° |
| H81 | C8 | C9 | H92 | 15.8° | 24.6° |
| H81 | C8 | C9 | H91 | 105.6° | 97.4° |
| H82 | C8 | C9 | H92 | 137.0° | 148.3° |
| H82 | C8 | C9 | H91 | 15.6° | 26.4° |
| H92 | C9 | N2 | HN2 | 70.5° | 78.0° |
| H91 | C9 | N2 | HN2 | 50.8° | 44.0° |
