Obsolete: 3IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.31Å | 1.57Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.25Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.55Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C35 | sing | 1.51Å | 1.50Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C5 | sing | 1.46Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C12 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C13 | sing | 1.46Å | 1.46Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C25 | sing | 1.53Å | 1.70Å | |
| C19 | N5 | sing | 1.46Å | 1.45Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.33Å | 1.56Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.47Å | 1.47Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O6 | doub | 1.22Å | 1.22Å | |
| C22 | O7 | sing | 1.35Å | 1.34Å | |
| O7 | C23 | sing | 1.45Å | 1.45Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | C34 | doub | 1.38Å | 1.44Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.55Å | 1.55Å | |
| C26 | C29 | sing | 1.51Å | 1.51Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.54Å | 1.54Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | N6 | sing | 1.47Å | 1.46Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| N6 | C29 | sing | 1.34Å | 1.35Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C29 | O8 | doub | 1.21Å | 1.24Å | |
| C30 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.43Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.43Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.38Å | 1.43Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.24Å | |
| C18 | N5 | sing | 1.35Å | 1.32Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | O1 | 104.7° | 111.5° |
| N1 | C1 | C2 | 103.2° | 106.1° |
| N1 | C1 | C4 | 94.9° | 127.0° |
| N1 | O1 | C3 | 105.1° | 111.8° |
| C2 | C1 | C4 | 161.7° | 127.0° |
| C1 | C2 | C3 | 116.1° | 103.9° |
| C1 | C2 | H2 | 121.9° | 128.0° |
| C1 | C4 | O2 | 120.2° | 120.0° |
| C1 | C4 | N2 | 117.4° | 120.0° |
| C3 | C2 | H2 | 121.9° | 128.0° |
| C2 | C3 | O1 | 110.7° | 106.7° |
| C2 | C3 | C35 | 125.9° | 126.7° |
| O1 | C3 | C35 | 123.4° | 126.6° |
| C3 | C35 | H351 | 109.5° | 109.5° |
| C3 | C35 | H352 | 109.5° | 109.5° |
| C3 | C35 | H353 | 109.5° | 109.5° |
| O2 | C4 | N2 | 122.4° | 120.0° |
| C4 | N2 | C5 | 120.4° | 120.0° |
| C4 | N2 | HN2 | 119.8° | 120.0° |
| C5 | N2 | HN2 | 119.8° | 120.0° |
| N2 | C5 | C6 | 110.0° | 109.5° |
| N2 | C5 | C7 | 111.5° | 109.5° |
| N2 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | C7 | 110.1° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C7 | C5 | H5 | 108.0° | 109.5° |
| C5 | C7 | O3 | 120.8° | 120.0° |
| C5 | C7 | N3 | 116.6° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| O3 | C7 | N3 | 122.6° | 120.0° |
| C7 | N3 | C8 | 121.4° | 120.0° |
| C7 | N3 | HN3 | 119.3° | 119.9° |
| C8 | N3 | HN3 | 119.3° | 120.0° |
| N3 | C8 | C9 | 111.6° | 109.5° |
| N3 | C8 | C12 | 112.1° | 109.5° |
| N3 | C8 | H8 | 108.9° | 109.4° |
| C9 | C8 | C12 | 108.2° | 109.5° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C8 | C9 | C10 | 109.7° | 109.5° |
| C8 | C9 | C11 | 109.8° | 109.5° |
| C8 | C9 | H9 | 108.5° | 109.5° |
| C12 | C8 | H8 | 108.0° | 109.5° |
| C8 | C12 | O4 | 121.4° | 120.0° |
| C8 | C12 | N4 | 115.7° | 120.0° |
| C10 | C9 | C11 | 111.4° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.4° |
| C11 | C9 | H9 | 108.7° | 109.4° |
| C9 | C11 | H111 | 109.5° | 109.5° |
| C9 | C11 | H112 | 109.4° | 109.5° |
| C9 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| O4 | C12 | N4 | 122.9° | 120.0° |
| C12 | N4 | C13 | 121.3° | 120.0° |
| C12 | N4 | HN4 | 119.3° | 120.0° |
| C13 | N4 | HN4 | 119.4° | 120.0° |
| N4 | C13 | C14 | 109.9° | 109.5° |
| N4 | C13 | C18 | 107.8° | 109.5° |
| N4 | C13 | H13 | 110.1° | 109.5° |
| C14 | C13 | C18 | 110.8° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.4° |
| C13 | C14 | C15 | 117.0° | 109.5° |
| C13 | C14 | H141 | 107.6° | 109.5° |
| C13 | C14 | H142 | 107.6° | 109.5° |
| C18 | C13 | H13 | 109.1° | 109.4° |
| C13 | C18 | O5 | 121.0° | 120.0° |
| C13 | C18 | N5 | 116.9° | 120.0° |
| C15 | C14 | H141 | 107.6° | 109.4° |
| C15 | C14 | H142 | 107.6° | 109.5° |
| C14 | C15 | C16 | 110.6° | 109.5° |
| C14 | C15 | C17 | 108.9° | 109.5° |
| C14 | C15 | H15 | 108.9° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| C16 | C15 | C17 | 110.6° | 109.5° |
| C16 | C15 | H15 | 108.9° | 109.4° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C17 | C15 | H15 | 108.8° | 109.5° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.4° | 109.5° |
| C20 | C19 | C25 | 94.9° | 109.5° |
| C20 | C19 | N5 | 120.7° | 109.5° |
| C20 | C19 | H19 | 102.4° | 109.4° |
| C19 | C20 | C21 | 98.0° | 120.0° |
| C19 | C20 | H20 | 131.0° | 120.0° |
| C25 | C19 | N5 | 130.7° | 109.5° |
| C25 | C19 | H19 | 100.9° | 109.5° |
| C19 | C25 | C26 | 110.6° | 109.5° |
| C19 | C25 | H251 | 109.2° | 109.5° |
| C19 | C25 | H252 | 109.2° | 109.5° |
| N5 | C19 | H19 | 103.0° | 109.5° |
| C19 | N5 | C18 | 117.7° | 120.0° |
| C19 | N5 | HN5 | 121.2° | 120.0° |
| C21 | C20 | H20 | 131.0° | 120.0° |
| C20 | C21 | C22 | 109.4° | 120.0° |
| C20 | C21 | H21 | 125.3° | 120.0° |
| C22 | C21 | H21 | 125.3° | 120.0° |
| C21 | C22 | O6 | 148.8° | 120.0° |
| C21 | C22 | O7 | 92.5° | 119.9° |
| O6 | C22 | O7 | 116.6° | 120.0° |
| C22 | O7 | C23 | 128.3° | 117.0° |
| O7 | C23 | C24 | 131.9° | 109.5° |
| O7 | C23 | H231 | 103.6° | 109.4° |
| O7 | C23 | H232 | 103.6° | 109.5° |
| C24 | C23 | H231 | 103.6° | 109.5° |
| C24 | C23 | H232 | 103.6° | 109.5° |
| C23 | C24 | C30 | 121.8° | 120.0° |
| C23 | C24 | C34 | 119.6° | 120.0° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| C30 | C24 | C34 | 118.6° | 120.0° |
| C24 | C30 | C31 | 120.7° | 120.0° |
| C24 | C30 | H30 | 119.7° | 120.1° |
| C24 | C34 | C33 | 120.9° | 120.0° |
| C24 | C34 | H34 | 119.5° | 120.0° |
| C26 | C25 | H251 | 109.2° | 109.5° |
| C26 | C25 | H252 | 109.2° | 109.4° |
| C25 | C26 | C27 | 113.0° | 110.5° |
| C25 | C26 | C29 | 113.7° | 110.5° |
| C25 | C26 | H26 | 109.1° | 110.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| C27 | C26 | C29 | 101.8° | 104.2° |
| C27 | C26 | H26 | 109.3° | 110.5° |
| C26 | C27 | C28 | 106.4° | 101.8° |
| C26 | C27 | H271 | 110.2° | 111.0° |
| C26 | C27 | H272 | 110.2° | 111.0° |
| C29 | C26 | H26 | 109.9° | 110.7° |
| C26 | C29 | N6 | 110.3° | 110.1° |
| C26 | C29 | O8 | 124.0° | 124.9° |
| C28 | C27 | H271 | 110.2° | 110.9° |
| C28 | C27 | H272 | 110.2° | 111.0° |
| C27 | C28 | N6 | 102.1° | 105.5° |
| C27 | C28 | H281 | 111.3° | 110.3° |
| C27 | C28 | H282 | 111.3° | 110.2° |
| H271 | C27 | H272 | 109.5° | 110.9° |
| N6 | C28 | H281 | 111.3° | 110.2° |
| N6 | C28 | H282 | 111.3° | 110.2° |
| C28 | N6 | C29 | 114.3° | 111.3° |
| C28 | N6 | HN6 | 122.8° | 124.3° |
| H281 | C28 | H282 | 109.5° | 110.3° |
| C29 | N6 | HN6 | 122.9° | 124.4° |
| N6 | C29 | O8 | 121.4° | 125.0° |
| C31 | C30 | H30 | 119.6° | 120.0° |
| C30 | C31 | C32 | 120.3° | 120.0° |
| C30 | C31 | H31 | 119.8° | 120.0° |
| C32 | C31 | H31 | 119.9° | 120.0° |
| C31 | C32 | C33 | 119.9° | 120.0° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C33 | C32 | H32 | 120.0° | 120.0° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C32 | C33 | H33 | 120.2° | 119.9° |
| C34 | C33 | H33 | 120.2° | 120.1° |
| C33 | C34 | H34 | 119.6° | 120.0° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.4° |
| O5 | C18 | N5 | 122.1° | 120.0° |
| C18 | N5 | HN5 | 121.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C4 | 173.2° | 179.9° |
| N1 | C1 | C2 | C3 | 5.0° | 0.1° |
| N1 | C1 | C2 | H2 | 175.0° | 180.0° |
| C1 | N1 | O1 | C3 | 2.5° | 0.1° |
| N1 | C1 | C4 | O2 | 131.4° | 180.0° |
| N1 | C1 | C4 | N2 | 50.5° | 0.1° |
| O1 | N1 | C1 | C2 | 4.5° | 0.1° |
| O1 | N1 | C1 | C4 | 177.6° | 180.0° |
| N1 | O1 | C3 | C2 | 0.2° | 0.0° |
| N1 | O1 | C3 | C35 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 3.8° | 0.0° |
| C1 | C2 | C3 | C35 | 176.3° | 180.0° |
| C2 | C1 | C4 | O2 | 41.9° | 0.1° |
| C2 | C1 | C4 | N2 | 136.2° | 180.0° |
| C4 | C1 | C2 | C3 | 178.2° | 180.0° |
| C4 | C1 | C2 | H2 | 1.8° | 0.1° |
| C1 | C4 | O2 | N2 | 178.0° | 179.9° |
| C1 | C4 | N2 | C5 | 179.5° | 180.0° |
| C1 | C4 | N2 | HN2 | 0.5° | 0.0° |
| C2 | C3 | O1 | C35 | 179.9° | 180.0° |
| C2 | C3 | C35 | H351 | 179.9° | 90.0° |
| C2 | C3 | C35 | H352 | 60.1° | 149.9° |
| C2 | C3 | C35 | H353 | 59.9° | 30.0° |
| H2 | C2 | C3 | O1 | 176.2° | 180.0° |
| H2 | C2 | C3 | C35 | 3.7° | 0.1° |
| O1 | C3 | C35 | H351 | 0.0° | 90.0° |
| O1 | C3 | C35 | H352 | 120.0° | 30.0° |
| O1 | C3 | C35 | H353 | 120.0° | 150.0° |
| C3 | C35 | H351 | H352 | 120.0° | 120.0° |
| C3 | C35 | H351 | H353 | 120.0° | 120.0° |
| C3 | C35 | H352 | H353 | 120.0° | 120.0° |
| O2 | C4 | N2 | C5 | 2.4° | 0.1° |
| O2 | C4 | N2 | HN2 | 177.6° | 179.9° |
| C4 | N2 | C5 | HN2 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 151.2° | 85.0° |
| C4 | N2 | C5 | C7 | 86.3° | 155.0° |
| C4 | N2 | C5 | H5 | 32.7° | 35.0° |
| N2 | C5 | C6 | C7 | 123.3° | 120.0° |
| N2 | C5 | C6 | H5 | 118.8° | 120.0° |
| N2 | C5 | C7 | H5 | 119.5° | 120.0° |
| N2 | C5 | C6 | H61 | 180.0° | 60.0° |
| N2 | C5 | C6 | H62 | 60.0° | 180.0° |
| N2 | C5 | C6 | H63 | 60.0° | 60.0° |
| N2 | C5 | C7 | O3 | 42.3° | 0.0° |
| N2 | C5 | C7 | N3 | 137.3° | 180.0° |
| HN2 | N2 | C5 | C6 | 28.8° | 95.0° |
| HN2 | N2 | C5 | C7 | 93.6° | 25.0° |
| HN2 | N2 | C5 | H5 | 147.3° | 145.0° |
| C6 | C5 | C7 | H5 | 118.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 119.9° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| C6 | C5 | C7 | O3 | 80.2° | 120.0° |
| C6 | C5 | C7 | N3 | 100.3° | 60.0° |
| C7 | C5 | C6 | H61 | 56.7° | 60.0° |
| C7 | C5 | C6 | H62 | 176.7° | 60.0° |
| C7 | C5 | C6 | H63 | 63.3° | 180.0° |
| C5 | C7 | O3 | N3 | 179.5° | 180.0° |
| C5 | C7 | N3 | C8 | 179.8° | 180.0° |
| C5 | C7 | N3 | HN3 | 0.2° | 0.0° |
| H5 | C5 | C6 | H61 | 61.2° | 179.9° |
| H5 | C5 | C6 | H62 | 58.8° | 60.0° |
| H5 | C5 | C6 | H63 | 178.8° | 60.0° |
| H5 | C5 | C7 | O3 | 161.8° | 120.0° |
| H5 | C5 | C7 | N3 | 17.8° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| O3 | C7 | N3 | C8 | 0.7° | 0.0° |
| O3 | C7 | N3 | HN3 | 179.3° | 180.0° |
| C7 | N3 | C8 | HN3 | 180.0° | 180.0° |
| C7 | N3 | C8 | C9 | 124.1° | 85.0° |
| C7 | N3 | C8 | C12 | 114.3° | 155.0° |
| C7 | N3 | C8 | H8 | 5.2° | 35.0° |
| N3 | C8 | C9 | C12 | 123.8° | 120.0° |
| N3 | C8 | C9 | H8 | 119.6° | 120.0° |
| N3 | C8 | C12 | H8 | 120.0° | 120.0° |
| N3 | C8 | C9 | C10 | 178.9° | 65.1° |
| N3 | C8 | C9 | C11 | 56.1° | 54.9° |
| N3 | C8 | C9 | H9 | 62.5° | 174.9° |
| N3 | C8 | C12 | O4 | 55.3° | 17.3° |
| N3 | C8 | C12 | N4 | 124.5° | 162.7° |
| HN3 | N3 | C8 | C9 | 55.9° | 95.0° |
| HN3 | N3 | C8 | C12 | 65.7° | 25.0° |
| HN3 | N3 | C8 | H8 | 174.8° | 145.0° |
| C9 | C8 | C12 | H8 | 116.5° | 120.0° |
| C8 | C9 | C10 | C11 | 121.8° | 120.0° |
| C8 | C9 | C10 | H9 | 118.5° | 120.1° |
| C8 | C9 | C11 | H9 | 118.5° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 67.9° |
| C8 | C9 | C10 | H102 | 60.0° | 172.0° |
| C8 | C9 | C10 | H103 | 60.0° | 52.1° |
| C8 | C9 | C11 | H111 | 180.0° | 60.0° |
| C8 | C9 | C11 | H112 | 60.0° | 180.0° |
| C8 | C9 | C11 | H113 | 60.0° | 60.0° |
| C9 | C8 | C12 | O4 | 68.2° | 102.7° |
| C9 | C8 | C12 | N4 | 112.0° | 77.3° |
| C12 | C8 | C9 | C10 | 57.4° | 174.9° |
| C12 | C8 | C9 | C11 | 179.9° | 65.1° |
| C12 | C8 | C9 | H9 | 61.2° | 54.8° |
| C8 | C12 | O4 | N4 | 179.8° | 180.0° |
| C8 | C12 | N4 | C13 | 179.1° | 176.5° |
| C8 | C12 | N4 | HN4 | 0.9° | 3.4° |
| H8 | C8 | C9 | C10 | 59.3° | 54.9° |
| H8 | C8 | C9 | C11 | 63.5° | 174.9° |
| H8 | C8 | C9 | H9 | 177.9° | 65.2° |
| H8 | C8 | C12 | O4 | 175.3° | 137.3° |
| H8 | C8 | C12 | N4 | 4.5° | 42.7° |
| C10 | C9 | C11 | H9 | 119.7° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.1° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 119.9° |
| C10 | C9 | C11 | H111 | 58.2° | 180.0° |
| C10 | C9 | C11 | H112 | 61.8° | 60.0° |
| C10 | C9 | C11 | H113 | 178.3° | 60.0° |
| C11 | C9 | C10 | H101 | 58.2° | 52.1° |
| C11 | C9 | C10 | H102 | 178.2° | 68.0° |
| C11 | C9 | C10 | H103 | 61.8° | 172.1° |
| C9 | C11 | H111 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H113 | 120.0° | 120.0° |
| C9 | C11 | H112 | H113 | 120.0° | 120.1° |
| H9 | C9 | C10 | H101 | 61.5° | 172.1° |
| H9 | C9 | C10 | H102 | 58.5° | 52.0° |
| H9 | C9 | C10 | H103 | 178.5° | 67.9° |
| H9 | C9 | C11 | H111 | 61.5° | 60.0° |
| H9 | C9 | C11 | H112 | 178.5° | 60.0° |
| H9 | C9 | C11 | H113 | 58.5° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| O4 | C12 | N4 | C13 | 1.1° | 3.5° |
| O4 | C12 | N4 | HN4 | 178.9° | 176.5° |
| C12 | N4 | C13 | HN4 | 180.0° | 180.0° |
| C12 | N4 | C13 | C14 | 167.1° | 85.0° |
| C12 | N4 | C13 | C18 | 72.1° | 155.0° |
| C12 | N4 | C13 | H13 | 46.8° | 35.0° |
| N4 | C13 | C14 | C18 | 119.0° | 120.0° |
| N4 | C13 | C14 | H13 | 120.8° | 120.0° |
| N4 | C13 | C18 | H13 | 119.6° | 120.0° |
| N4 | C13 | C14 | C15 | 115.6° | 65.0° |
| N4 | C13 | C14 | H141 | 5.5° | 55.0° |
| N4 | C13 | C14 | H142 | 123.3° | 175.0° |
| N4 | C13 | C18 | O5 | 51.4° | 0.0° |
| N4 | C13 | C18 | N5 | 127.4° | 180.0° |
| HN4 | N4 | C13 | C14 | 12.9° | 95.0° |
| HN4 | N4 | C13 | C18 | 107.9° | 25.0° |
| HN4 | N4 | C13 | H13 | 133.2° | 145.0° |
| C14 | C13 | C18 | H13 | 120.2° | 119.9° |
| C13 | C14 | C15 | H141 | 121.1° | 120.0° |
| C13 | C14 | C15 | H142 | 121.1° | 120.1° |
| C13 | C14 | H141 | H142 | 116.6° | 120.0° |
| C13 | C14 | C15 | C16 | 31.7° | 174.9° |
| C13 | C14 | C15 | C17 | 153.4° | 65.0° |
| C13 | C14 | C15 | H15 | 88.0° | 55.0° |
| C14 | C13 | C18 | O5 | 68.9° | 120.1° |
| C14 | C13 | C18 | N5 | 112.3° | 60.0° |
| C18 | C13 | C14 | C15 | 125.4° | 175.0° |
| C18 | C13 | C14 | H141 | 113.5° | 65.0° |
| C18 | C13 | C14 | H142 | 4.3° | 54.9° |
| C13 | C18 | N5 | C19 | 179.9° | 175.0° |
| C13 | C18 | O5 | N5 | 178.7° | 180.0° |
| C13 | C18 | N5 | HN5 | 0.1° | 5.0° |
| H13 | C13 | C14 | C15 | 5.2° | 55.0° |
| H13 | C13 | C14 | H141 | 126.3° | 175.0° |
| H13 | C13 | C14 | H142 | 115.8° | 65.0° |
| H13 | C13 | C18 | O5 | 170.9° | 120.0° |
| H13 | C13 | C18 | N5 | 7.9° | 59.9° |
| C15 | C14 | H141 | H142 | 116.6° | 119.9° |
| C14 | C15 | C16 | C17 | 120.8° | 120.0° |
| C14 | C15 | C16 | H15 | 119.7° | 120.0° |
| C14 | C15 | C17 | H15 | 118.6° | 120.0° |
| C14 | C15 | C16 | H161 | 180.0° | 60.0° |
| C14 | C15 | C16 | H162 | 60.0° | 180.0° |
| C14 | C15 | C16 | H163 | 60.0° | 60.0° |
| C14 | C15 | C17 | H171 | 180.0° | 60.0° |
| C14 | C15 | C17 | H172 | 60.0° | 60.0° |
| C14 | C15 | C17 | H173 | 60.0° | 180.0° |
| H141 | C14 | C15 | C16 | 89.4° | 54.9° |
| H141 | C14 | C15 | C17 | 32.4° | 175.0° |
| H141 | C14 | C15 | H15 | 150.9° | 65.0° |
| H142 | C14 | C15 | C16 | 152.7° | 65.0° |
| H142 | C14 | C15 | C17 | 85.5° | 55.1° |
| H142 | C14 | C15 | H15 | 33.1° | 175.1° |
| C16 | C15 | C17 | H15 | 119.7° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 119.9° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C15 | C17 | H171 | 58.3° | 60.0° |
| C16 | C15 | C17 | H172 | 61.8° | 179.9° |
| C16 | C15 | C17 | H173 | 178.3° | 59.9° |
| C17 | C15 | C16 | H161 | 59.3° | 60.0° |
| C17 | C15 | C16 | H162 | 179.2° | 59.9° |
| C17 | C15 | C16 | H163 | 60.8° | 180.0° |
| C15 | C17 | H171 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| H15 | C15 | C16 | H161 | 60.3° | 180.0° |
| H15 | C15 | C16 | H162 | 59.6° | 60.1° |
| H15 | C15 | C16 | H163 | 179.6° | 60.0° |
| H15 | C15 | C17 | H171 | 61.4° | 180.0° |
| H15 | C15 | C17 | H172 | 178.6° | 60.0° |
| H15 | C15 | C17 | H173 | 58.6° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| C20 | C19 | C25 | N5 | 138.6° | 120.0° |
| C20 | C19 | C25 | H19 | 103.6° | 120.0° |
| C20 | C19 | N5 | H19 | 113.1° | 119.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 140.6° | 180.0° |
| C19 | C20 | C21 | H21 | 39.4° | 0.0° |
| C20 | C19 | C25 | C26 | 179.2° | 65.7° |
| C20 | C19 | C25 | H251 | 59.0° | 174.2° |
| C20 | C19 | C25 | H252 | 60.7° | 54.2° |
| C20 | C19 | N5 | C18 | 117.4° | 154.8° |
| C20 | C19 | N5 | HN5 | 62.6° | 25.2° |
| C25 | C19 | N5 | H19 | 117.0° | 120.0° |
| C25 | C19 | C20 | C21 | 123.3° | 120.0° |
| C25 | C19 | C20 | H20 | 56.7° | 60.0° |
| C19 | C25 | C26 | H251 | 120.1° | 120.1° |
| C19 | C25 | C26 | H252 | 120.1° | 120.0° |
| C19 | C25 | H251 | H252 | 119.5° | 120.0° |
| C19 | C25 | C26 | C27 | 99.7° | 173.7° |
| C19 | C25 | C26 | C29 | 145.0° | 71.6° |
| C19 | C25 | C26 | H26 | 22.1° | 51.2° |
| C25 | C19 | N5 | C18 | 112.7° | 85.2° |
| C25 | C19 | N5 | HN5 | 67.3° | 94.8° |
| N5 | C19 | C20 | C21 | 92.4° | 120.0° |
| N5 | C19 | C20 | H20 | 87.6° | 60.0° |
| N5 | C19 | C25 | C26 | 40.6° | 174.2° |
| N5 | C19 | C25 | H251 | 79.6° | 54.2° |
| N5 | C19 | C25 | H252 | 160.7° | 65.8° |
| C19 | N5 | C18 | O5 | 1.3° | 5.0° |
| C19 | N5 | C18 | HN5 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 21.0° | 0.0° |
| H19 | C19 | C20 | H20 | 159.0° | 180.0° |
| H19 | C19 | C25 | C26 | 77.2° | 54.2° |
| H19 | C19 | C25 | H251 | 162.6° | 65.8° |
| H19 | C19 | C25 | H252 | 42.9° | 174.2° |
| H19 | C19 | N5 | C18 | 4.3° | 34.9° |
| H19 | C19 | N5 | HN5 | 175.7° | 145.2° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | O6 | 29.3° | 0.0° |
| C20 | C21 | C22 | O7 | 171.5° | 180.0° |
| H20 | C20 | C21 | C22 | 39.4° | 0.0° |
| H20 | C20 | C21 | H21 | 140.6° | 180.0° |
| C21 | C22 | O6 | O7 | 156.6° | 180.0° |
| C21 | C22 | O7 | C23 | 166.3° | 180.0° |
| H21 | C21 | C22 | O6 | 150.7° | 179.9° |
| H21 | C21 | C22 | O7 | 8.5° | 0.0° |
| O6 | C22 | O7 | C23 | 1.8° | 0.0° |
| C22 | O7 | C23 | C24 | 179.7° | 180.0° |
| C22 | O7 | C23 | H231 | 56.8° | 60.0° |
| C22 | O7 | C23 | H232 | 57.5° | 59.9° |
| O7 | C23 | C24 | H231 | 122.9° | 120.0° |
| O7 | C23 | C24 | H232 | 122.8° | 120.1° |
| O7 | C23 | H231 | H232 | 110.0° | 120.0° |
| O7 | C23 | C24 | C30 | 3.6° | 90.0° |
| O7 | C23 | C24 | C34 | 176.4° | 90.3° |
| C24 | C23 | H231 | H232 | 110.1° | 120.0° |
| C23 | C24 | C30 | C34 | 180.0° | 179.8° |
| C23 | C24 | C30 | C31 | 179.9° | 180.0° |
| C23 | C24 | C30 | H30 | 0.1° | 0.0° |
| C23 | C24 | C34 | C33 | 179.9° | 179.8° |
| C23 | C24 | C34 | H34 | 0.1° | 0.1° |
| H231 | C23 | C24 | C30 | 119.3° | 30.0° |
| H231 | C23 | C24 | C34 | 60.8° | 149.8° |
| H232 | C23 | C24 | C30 | 126.4° | 150.0° |
| H232 | C23 | C24 | C34 | 53.6° | 29.8° |
| C24 | C30 | C31 | H30 | 180.0° | 180.0° |
| C24 | C30 | C31 | C32 | 0.2° | 0.0° |
| C24 | C30 | C31 | H31 | 179.8° | 179.9° |
| C30 | C24 | C34 | C33 | 0.0° | 0.5° |
| C30 | C24 | C34 | H34 | 179.9° | 179.7° |
| C34 | C24 | C30 | C31 | 0.1° | 0.3° |
| C34 | C24 | C30 | H30 | 179.9° | 179.8° |
| C24 | C34 | C33 | C32 | 0.2° | 0.4° |
| C24 | C34 | C33 | H34 | 180.0° | 179.8° |
| C24 | C34 | C33 | H33 | 179.8° | 179.8° |
| C26 | C25 | H251 | H252 | 119.5° | 119.9° |
| C25 | C26 | C27 | C29 | 122.2° | 118.6° |
| C25 | C26 | C27 | H26 | 121.6° | 122.5° |
| C25 | C26 | C29 | H26 | 122.5° | 122.6° |
| C25 | C26 | C27 | C28 | 143.9° | 143.5° |
| C25 | C26 | C27 | H271 | 24.4° | 25.4° |
| C25 | C26 | C27 | H272 | 96.6° | 98.4° |
| C25 | C26 | C29 | N6 | 135.7° | 134.9° |
| C25 | C26 | C29 | O8 | 21.0° | 45.2° |
| H251 | C25 | C26 | C27 | 140.2° | 66.2° |
| H251 | C25 | C26 | C29 | 24.9° | 48.5° |
| H251 | C25 | C26 | H26 | 98.1° | 171.3° |
| H252 | C25 | C26 | C27 | 20.5° | 53.8° |
| H252 | C25 | C26 | C29 | 94.8° | 168.5° |
| H252 | C25 | C26 | H26 | 142.2° | 68.8° |
| C27 | C26 | C29 | H26 | 115.7° | 118.8° |
| C26 | C27 | C28 | H271 | 119.5° | 118.2° |
| C26 | C27 | C28 | H272 | 119.5° | 118.1° |
| C26 | C27 | H271 | H272 | 121.4° | 123.9° |
| C26 | C27 | C28 | N6 | 21.6° | 25.4° |
| C26 | C27 | C28 | H281 | 140.4° | 144.4° |
| C26 | C27 | C28 | H282 | 97.2° | 93.5° |
| C27 | C26 | C29 | N6 | 13.9° | 16.3° |
| C27 | C26 | C29 | O8 | 142.8° | 163.8° |
| C29 | C26 | C27 | C28 | 21.7° | 24.8° |
| C29 | C26 | C27 | H271 | 97.9° | 93.3° |
| C29 | C26 | C27 | H272 | 141.2° | 142.9° |
| C26 | C29 | N6 | C28 | 0.2° | 0.4° |
| C26 | C29 | N6 | O8 | 157.4° | 179.9° |
| C26 | C29 | N6 | HN6 | 179.8° | 179.7° |
| H26 | C26 | C27 | C28 | 94.5° | 94.1° |
| H26 | C26 | C27 | H271 | 146.0° | 147.9° |
| H26 | C26 | C27 | H272 | 25.1° | 24.0° |
| H26 | C26 | C29 | N6 | 101.8° | 102.5° |
| H26 | C26 | C29 | O8 | 101.5° | 77.4° |
| C28 | C27 | H271 | H272 | 121.4° | 123.8° |
| C27 | C28 | N6 | H281 | 118.8° | 119.0° |
| C27 | C28 | N6 | H282 | 118.8° | 119.0° |
| C27 | C28 | H281 | H282 | 123.5° | 122.0° |
| C27 | C28 | N6 | C29 | 13.7° | 17.0° |
| C27 | C28 | N6 | HN6 | 166.3° | 163.1° |
| H271 | C27 | C28 | N6 | 97.9° | 92.7° |
| H271 | C27 | C28 | H281 | 20.9° | 26.2° |
| H271 | C27 | C28 | H282 | 143.3° | 148.3° |
| H272 | C27 | C28 | N6 | 141.1° | 143.6° |
| H272 | C27 | C28 | H281 | 100.1° | 97.5° |
| H272 | C27 | C28 | H282 | 22.3° | 24.6° |
| N6 | C28 | H281 | H282 | 123.4° | 122.0° |
| C28 | N6 | C29 | HN6 | 180.0° | 179.9° |
| C28 | N6 | C29 | O8 | 157.2° | 179.5° |
| H281 | C28 | N6 | C29 | 132.5° | 136.0° |
| H281 | C28 | N6 | HN6 | 47.5° | 44.0° |
| H282 | C28 | N6 | C29 | 105.1° | 102.0° |
| H282 | C28 | N6 | HN6 | 74.9° | 78.0° |
| HN6 | N6 | C29 | O8 | 22.8° | 0.4° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.0° | 0.1° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| H30 | C30 | C31 | C32 | 179.8° | 180.0° |
| H30 | C30 | C31 | H31 | 0.2° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.2° | 0.1° |
| C31 | C32 | C33 | H33 | 179.8° | 180.0° |
| H31 | C31 | C32 | C33 | 180.0° | 180.0° |
| H31 | C31 | C32 | H32 | 0.0° | 0.1° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | H34 | 179.8° | 179.8° |
| H32 | C32 | C33 | C34 | 179.8° | 179.8° |
| H32 | C32 | C33 | H33 | 0.2° | 0.1° |
| H33 | C33 | C34 | H34 | 0.2° | 0.1° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
| O5 | C18 | N5 | HN5 | 178.7° | 175.0° |
