I12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.46Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C5 | O2 | doub | 1.22Å | 1.22Å | |
| C5 | N2 | sing | 1.35Å | 1.30Å | |
| N2 | C6 | sing | 1.47Å | 1.49Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | O3 | doub | 1.21Å | 1.24Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| N3 | C9 | sing | 1.46Å | 1.45Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C13 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C14 | sing | 1.46Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C19 | O5 | doub | 1.21Å | 1.25Å | |
| C19 | N5 | sing | 1.35Å | 1.16Å | |
| N5 | C20 | sing | 1.47Å | 1.50Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C20 | C26 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | doub | 1.33Å | 1.55Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.47Å | 1.52Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | O6 | doub | 1.22Å | 1.21Å | |
| C23 | O7 | sing | 1.35Å | 1.36Å | |
| O7 | C24 | sing | 1.45Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C25 | H253 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | sing | 1.55Å | 1.50Å | |
| C27 | C30 | sing | 1.51Å | 1.51Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.54Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| C29 | N6 | sing | 1.47Å | 1.46Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| N6 | C30 | sing | 1.35Å | 1.34Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C30 | O8 | doub | 1.21Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | O1 | 109.6° | 111.4° |
| N1 | C1 | C2 | 108.2° | 106.1° |
| N1 | C1 | C5 | 128.3° | 126.9° |
| N1 | O1 | C3 | 105.2° | 111.9° |
| C2 | C1 | C5 | 123.6° | 127.0° |
| C1 | C2 | C3 | 106.9° | 103.9° |
| C1 | C2 | H2 | 128.4° | 128.0° |
| C1 | C5 | O2 | 123.4° | 120.0° |
| C1 | C5 | N2 | 117.4° | 120.0° |
| C3 | C2 | H2 | 124.8° | 128.0° |
| C2 | C3 | C4 | 126.3° | 126.7° |
| C2 | C3 | O1 | 110.2° | 106.6° |
| C4 | C3 | O1 | 123.5° | 126.7° |
| C3 | C4 | H41 | 126.3° | 109.5° |
| C3 | C4 | H42 | 106.3° | 109.4° |
| C3 | C4 | H43 | 106.3° | 109.5° |
| H41 | C4 | H42 | 106.3° | 109.5° |
| H41 | C4 | H43 | 106.3° | 109.5° |
| H42 | C4 | H43 | 103.1° | 109.5° |
| O2 | C5 | N2 | 119.2° | 120.0° |
| C5 | N2 | C6 | 133.2° | 120.0° |
| C5 | N2 | HN2 | 104.6° | 120.0° |
| C6 | N2 | HN2 | 122.2° | 120.0° |
| N2 | C6 | C7 | 111.6° | 109.5° |
| N2 | C6 | C8 | 110.8° | 109.5° |
| N2 | C6 | H6 | 107.0° | 109.5° |
| C7 | C6 | C8 | 109.2° | 109.5° |
| C7 | C6 | H6 | 108.6° | 109.5° |
| C6 | C7 | O3 | 120.6° | 120.0° |
| C6 | C7 | N3 | 116.1° | 120.0° |
| C8 | C6 | H6 | 109.6° | 109.5° |
| C6 | C8 | H81 | 110.8° | 109.5° |
| C6 | C8 | H82 | 111.7° | 109.5° |
| C6 | C8 | H83 | 111.7° | 109.5° |
| O3 | C7 | N3 | 123.3° | 120.0° |
| C7 | N3 | C9 | 122.6° | 120.0° |
| C7 | N3 | HN3 | 114.2° | 120.0° |
| H81 | C8 | H82 | 111.8° | 109.4° |
| H81 | C8 | H83 | 111.7° | 109.5° |
| H82 | C8 | H83 | 98.7° | 109.4° |
| C9 | N3 | HN3 | 123.2° | 120.0° |
| N3 | C9 | C10 | 111.3° | 109.5° |
| N3 | C9 | C13 | 108.3° | 109.4° |
| N3 | C9 | H9 | 108.6° | 109.5° |
| C10 | C9 | C13 | 108.0° | 109.4° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C9 | C10 | C11 | 109.7° | 109.5° |
| C9 | C10 | C12 | 110.1° | 109.5° |
| C9 | C10 | H10 | 109.2° | 109.4° |
| C13 | C9 | H9 | 111.9° | 109.5° |
| C9 | C13 | O4 | 120.2° | 120.0° |
| C9 | C13 | N4 | 117.2° | 120.0° |
| C11 | C10 | C12 | 110.0° | 109.5° |
| C11 | C10 | H10 | 109.2° | 109.4° |
| C10 | C11 | H111 | 109.6° | 109.4° |
| C10 | C11 | H112 | 112.1° | 109.5° |
| C10 | C11 | H113 | 112.1° | 109.5° |
| C12 | C10 | H10 | 108.7° | 109.4° |
| C10 | C12 | H121 | 110.1° | 109.5° |
| C10 | C12 | H122 | 112.0° | 109.5° |
| C10 | C12 | H123 | 112.0° | 109.4° |
| H111 | C11 | H112 | 112.1° | 109.5° |
| H111 | C11 | H113 | 112.1° | 109.5° |
| H112 | C11 | H113 | 98.3° | 109.5° |
| H121 | C12 | H122 | 112.0° | 109.5° |
| H121 | C12 | H123 | 111.9° | 109.4° |
| H122 | C12 | H123 | 98.5° | 109.5° |
| O4 | C13 | N4 | 122.5° | 120.0° |
| C13 | N4 | C14 | 120.2° | 120.0° |
| C13 | N4 | HN4 | 115.4° | 120.0° |
| C14 | N4 | HN4 | 124.4° | 120.1° |
| N4 | C14 | C15 | 110.1° | 109.5° |
| N4 | C14 | C19 | 107.6° | 109.5° |
| N4 | C14 | H14 | 110.6° | 109.5° |
| C15 | C14 | C19 | 110.5° | 109.4° |
| C15 | C14 | H14 | 107.8° | 109.5° |
| C14 | C15 | C16 | 114.9° | 109.5° |
| C14 | C15 | H151 | 110.2° | 109.4° |
| C14 | C15 | H152 | 110.2° | 109.5° |
| C19 | C14 | H14 | 110.2° | 109.4° |
| C14 | C19 | O5 | 118.1° | 120.0° |
| C14 | C19 | N5 | 120.3° | 120.0° |
| C16 | C15 | H151 | 110.2° | 109.5° |
| C16 | C15 | H152 | 110.2° | 109.5° |
| C15 | C16 | C17 | 109.0° | 109.5° |
| C15 | C16 | C18 | 110.2° | 109.5° |
| C15 | C16 | H16 | 109.7° | 109.5° |
| H151 | C15 | H152 | 100.0° | 109.4° |
| C17 | C16 | C18 | 110.6° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C16 | C17 | H171 | 109.0° | 109.4° |
| C16 | C17 | H172 | 112.4° | 109.5° |
| C16 | C17 | H173 | 112.4° | 109.5° |
| C18 | C16 | H16 | 108.0° | 109.5° |
| C16 | C18 | H181 | 110.2° | 109.5° |
| C16 | C18 | H182 | 111.9° | 109.4° |
| C16 | C18 | H183 | 111.9° | 109.5° |
| H171 | C17 | H172 | 112.5° | 109.4° |
| H171 | C17 | H173 | 112.4° | 109.5° |
| H172 | C17 | H173 | 98.1° | 109.5° |
| H181 | C18 | H182 | 111.9° | 109.5° |
| H181 | C18 | H183 | 112.0° | 109.5° |
| H182 | C18 | H183 | 98.5° | 109.5° |
| O5 | C19 | N5 | 120.7° | 120.0° |
| C19 | N5 | C20 | 129.1° | 120.0° |
| C19 | N5 | HN5 | 100.4° | 120.0° |
| C20 | N5 | HN5 | 130.5° | 120.0° |
| N5 | C20 | C21 | 105.6° | 109.5° |
| N5 | C20 | C26 | 125.2° | 109.5° |
| N5 | C20 | H20 | 102.5° | 109.5° |
| C21 | C20 | C26 | 113.5° | 109.4° |
| C21 | C20 | H20 | 117.7° | 109.4° |
| C20 | C21 | C22 | 112.4° | 120.0° |
| C20 | C21 | H21 | 123.9° | 120.0° |
| C26 | C20 | H20 | 91.9° | 109.5° |
| C20 | C26 | C27 | 113.2° | 109.5° |
| C20 | C26 | H261 | 110.9° | 109.4° |
| C20 | C26 | H262 | 110.9° | 109.5° |
| C22 | C21 | H21 | 123.7° | 120.0° |
| C21 | C22 | C23 | 114.1° | 120.0° |
| C21 | C22 | H22 | 123.6° | 120.0° |
| C23 | C22 | H22 | 122.3° | 120.0° |
| C22 | C23 | O6 | 124.8° | 120.0° |
| C22 | C23 | O7 | 110.6° | 120.0° |
| O6 | C23 | O7 | 124.6° | 120.0° |
| C23 | O7 | C24 | 116.7° | 120.0° |
| O7 | C24 | C25 | 108.7° | 109.4° |
| O7 | C24 | H241 | 112.5° | 109.4° |
| O7 | C24 | H242 | 112.5° | 109.5° |
| C25 | C24 | H241 | 112.5° | 109.5° |
| C25 | C24 | H242 | 112.5° | 109.5° |
| C24 | C25 | H251 | 108.7° | 109.4° |
| C24 | C25 | H252 | 112.5° | 109.5° |
| C24 | C25 | H253 | 112.5° | 109.5° |
| H241 | C24 | H242 | 97.9° | 109.5° |
| H251 | C25 | H252 | 112.5° | 109.5° |
| H251 | C25 | H253 | 112.5° | 109.4° |
| H252 | C25 | H253 | 97.9° | 109.5° |
| C27 | C26 | H261 | 110.8° | 109.5° |
| C27 | C26 | H262 | 110.8° | 109.5° |
| C26 | C27 | C28 | 115.1° | 110.5° |
| C26 | C27 | C30 | 106.3° | 110.5° |
| C26 | C27 | H27 | 105.2° | 110.4° |
| H261 | C26 | H262 | 99.5° | 109.5° |
| C28 | C27 | C30 | 99.1° | 104.3° |
| C28 | C27 | H27 | 111.7° | 110.4° |
| C27 | C28 | C29 | 99.7° | 101.8° |
| C27 | C28 | H281 | 116.0° | 110.9° |
| C27 | C28 | H282 | 116.0° | 111.0° |
| C30 | C27 | H27 | 119.8° | 110.5° |
| C27 | C30 | N6 | 106.9° | 110.0° |
| C27 | C30 | O8 | 128.7° | 125.1° |
| C29 | C28 | H281 | 115.9° | 110.9° |
| C29 | C28 | H282 | 115.9° | 111.0° |
| C28 | C29 | N6 | 98.5° | 105.5° |
| C28 | C29 | H291 | 116.5° | 110.3° |
| C28 | C29 | H292 | 116.5° | 110.3° |
| H281 | C28 | H282 | 94.5° | 110.9° |
| N6 | C29 | H291 | 116.5° | 110.2° |
| N6 | C29 | H292 | 116.5° | 110.2° |
| C29 | N6 | C30 | 111.7° | 111.3° |
| C29 | N6 | HN6 | 127.7° | 124.4° |
| H291 | C29 | H292 | 93.9° | 110.3° |
| C30 | N6 | HN6 | 120.7° | 124.3° |
| N6 | C30 | O8 | 124.4° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C5 | 179.8° | 179.8° |
| N1 | C1 | C2 | C3 | 0.3° | 0.3° |
| N1 | C1 | C2 | H2 | 179.6° | 179.8° |
| C1 | N1 | O1 | C3 | 0.2° | 0.5° |
| N1 | C1 | C5 | O2 | 176.8° | 179.7° |
| N1 | C1 | C5 | N2 | 3.7° | 0.3° |
| O1 | N1 | C1 | C2 | 0.3° | 0.5° |
| O1 | N1 | C1 | C5 | 179.5° | 179.8° |
| N1 | O1 | C3 | C2 | 0.0° | 0.3° |
| N1 | O1 | C3 | C4 | 179.9° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C3 | O1 | 0.2° | 0.0° |
| C2 | C1 | C5 | O2 | 3.0° | 0.0° |
| C2 | C1 | C5 | N2 | 176.5° | 179.9° |
| C5 | C1 | C2 | C3 | 179.5° | 180.0° |
| C5 | C1 | C2 | H2 | 0.5° | 0.0° |
| C1 | C5 | O2 | N2 | 179.4° | 180.0° |
| C1 | C5 | N2 | C6 | 176.4° | 180.0° |
| C1 | C5 | N2 | HN2 | 3.6° | 0.0° |
| C2 | C3 | C4 | O1 | 179.9° | 179.9° |
| C2 | C3 | C4 | H41 | 180.0° | 90.0° |
| C2 | C3 | C4 | H42 | 54.7° | 150.1° |
| C2 | C3 | C4 | H43 | 54.7° | 30.0° |
| H2 | C2 | C3 | C4 | 0.2° | 0.1° |
| H2 | C2 | C3 | O1 | 179.7° | 180.0° |
| C3 | C4 | H41 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H43 | 125.3° | 120.0° |
| C3 | C4 | H42 | H43 | 111.6° | 120.0° |
| O1 | C3 | C4 | H41 | 0.1° | 89.9° |
| O1 | C3 | C4 | H42 | 125.2° | 30.0° |
| O1 | C3 | C4 | H43 | 125.4° | 150.1° |
| H41 | C4 | H42 | H43 | 111.7° | 120.0° |
| O2 | C5 | N2 | C6 | 3.1° | 0.1° |
| O2 | C5 | N2 | HN2 | 176.9° | 180.0° |
| C5 | N2 | C6 | HN2 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 61.5° | 155.0° |
| C5 | N2 | C6 | C8 | 176.5° | 85.0° |
| C5 | N2 | C6 | H6 | 57.2° | 35.0° |
| N2 | C6 | C7 | C8 | 122.9° | 120.0° |
| N2 | C6 | C7 | H6 | 117.7° | 120.0° |
| N2 | C6 | C8 | H6 | 117.8° | 120.0° |
| N2 | C6 | C7 | O3 | 42.5° | 0.0° |
| N2 | C6 | C7 | N3 | 137.9° | 180.0° |
| N2 | C6 | C8 | H81 | 180.0° | 60.0° |
| N2 | C6 | C8 | H82 | 54.7° | 60.0° |
| N2 | C6 | C8 | H83 | 54.7° | 180.0° |
| HN2 | N2 | C6 | C7 | 118.5° | 25.0° |
| HN2 | N2 | C6 | C8 | 3.5° | 95.0° |
| HN2 | N2 | C6 | H6 | 122.8° | 145.0° |
| C7 | C6 | C8 | H6 | 118.8° | 120.0° |
| C6 | C7 | O3 | N3 | 179.6° | 180.0° |
| C7 | C6 | C8 | H81 | 56.6° | 180.0° |
| C7 | C6 | C8 | H82 | 178.1° | 60.0° |
| C7 | C6 | C8 | H83 | 68.6° | 60.0° |
| C6 | C7 | N3 | C9 | 177.4° | 180.0° |
| C6 | C7 | N3 | HN3 | 2.7° | 0.0° |
| C8 | C6 | C7 | O3 | 80.4° | 120.0° |
| C8 | C6 | C7 | N3 | 99.2° | 60.0° |
| C6 | C8 | H81 | H82 | 125.2° | 120.0° |
| C6 | C8 | H81 | H83 | 125.2° | 120.0° |
| C6 | C8 | H82 | H83 | 117.6° | 120.0° |
| H6 | C6 | C7 | O3 | 160.2° | 119.9° |
| H6 | C6 | C7 | N3 | 20.2° | 60.0° |
| H6 | C6 | C8 | H81 | 62.2° | 60.0° |
| H6 | C6 | C8 | H82 | 63.1° | 180.0° |
| H6 | C6 | C8 | H83 | 172.5° | 60.0° |
| O3 | C7 | N3 | C9 | 2.2° | 0.1° |
| O3 | C7 | N3 | HN3 | 177.7° | 180.0° |
| C7 | N3 | C9 | HN3 | 179.9° | 180.0° |
| C7 | N3 | C9 | C10 | 110.6° | 85.1° |
| C7 | N3 | C9 | C13 | 130.8° | 155.0° |
| C7 | N3 | C9 | H9 | 9.1° | 35.0° |
| H81 | C8 | H82 | H83 | 117.7° | 120.0° |
| N3 | C9 | C10 | C13 | 118.7° | 119.9° |
| N3 | C9 | C10 | H9 | 119.6° | 120.1° |
| N3 | C9 | C13 | H9 | 119.7° | 120.0° |
| N3 | C9 | C10 | C11 | 169.6° | 61.9° |
| N3 | C9 | C10 | C12 | 69.2° | 178.0° |
| N3 | C9 | C10 | H10 | 50.1° | 58.0° |
| N3 | C9 | C13 | O4 | 56.0° | 22.8° |
| N3 | C9 | C13 | N4 | 123.8° | 157.2° |
| HN3 | N3 | C9 | C10 | 69.3° | 95.0° |
| HN3 | N3 | C9 | C13 | 49.3° | 25.0° |
| HN3 | N3 | C9 | H9 | 171.0° | 145.0° |
| C10 | C9 | C13 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | C12 | 121.2° | 120.1° |
| C9 | C10 | C11 | H10 | 119.6° | 120.0° |
| C9 | C10 | C12 | H10 | 119.5° | 119.9° |
| C9 | C10 | C11 | H111 | 180.0° | 60.0° |
| C9 | C10 | C11 | H112 | 54.8° | 180.0° |
| C9 | C10 | C11 | H113 | 54.8° | 60.0° |
| C9 | C10 | C12 | H121 | 180.0° | 55.1° |
| C9 | C10 | C12 | H122 | 54.8° | 175.2° |
| C9 | C10 | C12 | H123 | 54.8° | 64.8° |
| C10 | C9 | C13 | O4 | 64.6° | 97.2° |
| C10 | C9 | C13 | N4 | 115.6° | 82.8° |
| C13 | C9 | C10 | C11 | 50.9° | 58.0° |
| C13 | C9 | C10 | C12 | 172.1° | 62.1° |
| C13 | C9 | C10 | H10 | 68.7° | 178.0° |
| C9 | C13 | O4 | N4 | 179.8° | 180.0° |
| C9 | C13 | N4 | C14 | 178.9° | 176.5° |
| C9 | C13 | N4 | HN4 | 1.0° | 3.4° |
| H9 | C9 | C10 | C11 | 70.7° | 178.0° |
| H9 | C9 | C10 | C12 | 50.4° | 57.9° |
| H9 | C9 | C10 | H10 | 169.7° | 62.0° |
| H9 | C9 | C13 | O4 | 175.7° | 142.8° |
| H9 | C9 | C13 | N4 | 4.1° | 37.2° |
| C11 | C10 | C12 | H10 | 119.5° | 120.0° |
| C10 | C11 | H111 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H113 | 125.2° | 120.0° |
| C10 | C11 | H112 | H113 | 118.1° | 120.0° |
| C11 | C10 | C12 | H121 | 59.1° | 175.2° |
| C11 | C10 | C12 | H122 | 66.2° | 64.8° |
| C11 | C10 | C12 | H123 | 175.7° | 55.3° |
| C12 | C10 | C11 | H111 | 58.8° | 60.0° |
| C12 | C10 | C11 | H112 | 176.0° | 60.0° |
| C12 | C10 | C11 | H113 | 66.5° | 179.9° |
| C10 | C12 | H121 | H122 | 125.3° | 120.1° |
| C10 | C12 | H121 | H123 | 125.2° | 119.9° |
| C10 | C12 | H122 | H123 | 117.9° | 120.0° |
| H10 | C10 | C11 | H111 | 60.4° | 180.0° |
| H10 | C10 | C11 | H112 | 64.8° | 60.0° |
| H10 | C10 | C11 | H113 | 174.3° | 60.0° |
| H10 | C10 | C12 | H121 | 60.5° | 64.8° |
| H10 | C10 | C12 | H122 | 174.3° | 55.2° |
| H10 | C10 | C12 | H123 | 64.7° | 175.3° |
| H111 | C11 | H112 | H113 | 118.1° | 120.0° |
| H121 | C12 | H122 | H123 | 117.9° | 120.0° |
| O4 | C13 | N4 | C14 | 1.3° | 3.4° |
| O4 | C13 | N4 | HN4 | 178.8° | 176.6° |
| C13 | N4 | C14 | HN4 | 180.0° | 180.0° |
| C13 | N4 | C14 | C15 | 167.4° | 87.7° |
| C13 | N4 | C14 | C19 | 72.1° | 152.3° |
| C13 | N4 | C14 | H14 | 48.4° | 32.4° |
| N4 | C14 | C15 | C19 | 118.8° | 120.0° |
| N4 | C14 | C15 | H14 | 120.7° | 120.1° |
| N4 | C14 | C19 | H14 | 120.7° | 120.0° |
| N4 | C14 | C15 | C16 | 59.0° | 175.1° |
| N4 | C14 | C15 | H151 | 66.2° | 55.1° |
| N4 | C14 | C15 | H152 | 175.7° | 64.8° |
| N4 | C14 | C19 | O5 | 35.9° | 26.4° |
| N4 | C14 | C19 | N5 | 133.5° | 153.5° |
| HN4 | N4 | C14 | C15 | 12.6° | 92.3° |
| HN4 | N4 | C14 | C19 | 107.9° | 27.6° |
| HN4 | N4 | C14 | H14 | 131.6° | 147.6° |
| C15 | C14 | C19 | H14 | 119.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.2° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 116.1° | 120.0° |
| C14 | C15 | C16 | C17 | 58.4° | 66.7° |
| C14 | C15 | C16 | C18 | 180.0° | 173.3° |
| C14 | C15 | C16 | H16 | 61.2° | 53.3° |
| C15 | C14 | C19 | O5 | 84.5° | 93.6° |
| C15 | C14 | C19 | N5 | 106.2° | 86.5° |
| C19 | C14 | C15 | C16 | 177.8° | 64.9° |
| C19 | C14 | C15 | H151 | 52.6° | 175.1° |
| C19 | C14 | C15 | H152 | 56.9° | 55.1° |
| C14 | C19 | O5 | N5 | 169.3° | 179.9° |
| C14 | C19 | N5 | C20 | 169.2° | 175.7° |
| C14 | C19 | N5 | HN5 | 10.8° | 4.3° |
| H14 | C14 | C15 | C16 | 61.7° | 55.0° |
| H14 | C14 | C15 | H151 | 173.1° | 65.0° |
| H14 | C14 | C15 | H152 | 63.6° | 175.1° |
| H14 | C14 | C19 | O5 | 156.5° | 146.5° |
| H14 | C14 | C19 | N5 | 12.8° | 33.5° |
| C16 | C15 | H151 | H152 | 116.1° | 120.0° |
| C15 | C16 | C17 | C18 | 121.3° | 120.0° |
| C15 | C16 | C17 | H16 | 119.8° | 120.0° |
| C15 | C16 | C18 | H16 | 119.8° | 120.0° |
| C15 | C16 | C17 | H171 | 180.0° | 63.4° |
| C15 | C16 | C17 | H172 | 54.7° | 176.6° |
| C15 | C16 | C17 | H173 | 54.8° | 56.6° |
| C15 | C16 | C18 | H181 | 180.0° | 60.0° |
| C15 | C16 | C18 | H182 | 54.7° | 180.0° |
| C15 | C16 | C18 | H183 | 54.7° | 60.0° |
| H151 | C15 | C16 | C17 | 176.3° | 53.3° |
| H151 | C15 | C16 | C18 | 54.8° | 66.7° |
| H151 | C15 | C16 | H16 | 64.0° | 173.3° |
| H152 | C15 | C16 | C17 | 66.8° | 173.3° |
| H152 | C15 | C16 | C18 | 54.7° | 53.3° |
| H152 | C15 | C16 | H16 | 173.5° | 66.7° |
| C17 | C16 | C18 | H16 | 119.6° | 120.0° |
| C16 | C17 | H171 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H173 | 125.2° | 120.0° |
| C16 | C17 | H172 | H173 | 118.3° | 120.0° |
| C17 | C16 | C18 | H181 | 59.5° | 180.0° |
| C17 | C16 | C18 | H182 | 175.3° | 60.0° |
| C17 | C16 | C18 | H183 | 65.9° | 60.0° |
| C18 | C16 | C17 | H171 | 58.7° | 56.6° |
| C18 | C16 | C17 | H172 | 66.6° | 63.4° |
| C18 | C16 | C17 | H173 | 176.1° | 176.6° |
| C16 | C18 | H181 | H182 | 125.2° | 120.0° |
| C16 | C18 | H181 | H183 | 125.3° | 120.0° |
| C16 | C18 | H182 | H183 | 117.8° | 120.0° |
| H16 | C16 | C17 | H171 | 60.1° | 176.6° |
| H16 | C16 | C17 | H172 | 174.5° | 56.6° |
| H16 | C16 | C17 | H173 | 65.1° | 63.4° |
| H16 | C16 | C18 | H181 | 60.1° | 60.0° |
| H16 | C16 | C18 | H182 | 65.1° | 60.0° |
| H16 | C16 | C18 | H183 | 174.6° | 180.0° |
| H171 | C17 | H172 | H173 | 118.3° | 120.0° |
| H181 | C18 | H182 | H183 | 117.9° | 120.0° |
| O5 | C19 | N5 | C20 | 0.1° | 4.2° |
| O5 | C19 | N5 | HN5 | 179.8° | 175.8° |
| C19 | N5 | C20 | HN5 | 179.9° | 180.0° |
| C19 | N5 | C20 | C21 | 110.5° | 152.7° |
| C19 | N5 | C20 | C26 | 114.6° | 87.3° |
| C19 | N5 | C20 | H20 | 13.2° | 32.7° |
| N5 | C20 | C21 | C26 | 140.8° | 120.0° |
| N5 | C20 | C21 | H20 | 113.6° | 120.0° |
| N5 | C20 | C26 | H20 | 106.7° | 120.0° |
| N5 | C20 | C21 | C22 | 66.0° | 119.9° |
| N5 | C20 | C21 | H21 | 114.0° | 60.0° |
| N5 | C20 | C26 | C27 | 77.7° | 175.0° |
| N5 | C20 | C26 | H261 | 47.6° | 55.0° |
| N5 | C20 | C26 | H262 | 157.1° | 65.0° |
| HN5 | N5 | C20 | C21 | 69.5° | 27.3° |
| HN5 | N5 | C20 | C26 | 65.3° | 92.7° |
| HN5 | N5 | C20 | H20 | 166.7° | 147.3° |
| C21 | C20 | C26 | H20 | 121.4° | 119.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 139.4° | 179.9° |
| C20 | C21 | C22 | H22 | 40.5° | 0.0° |
| C21 | C20 | C26 | C27 | 150.5° | 65.0° |
| C21 | C20 | C26 | H261 | 84.3° | 175.0° |
| C21 | C20 | C26 | H262 | 25.2° | 55.0° |
| C26 | C20 | C21 | C22 | 153.1° | 120.0° |
| C26 | C20 | C21 | H21 | 26.8° | 60.1° |
| C20 | C26 | C27 | H261 | 125.3° | 119.9° |
| C20 | C26 | C27 | H262 | 125.3° | 120.0° |
| C20 | C26 | H261 | H262 | 116.7° | 120.0° |
| C20 | C26 | C27 | C28 | 79.9° | 174.9° |
| C20 | C26 | C27 | C30 | 171.5° | 70.2° |
| C20 | C26 | C27 | H27 | 43.5° | 52.3° |
| H20 | C20 | C21 | C22 | 47.6° | 0.0° |
| H20 | C20 | C21 | H21 | 132.4° | 180.0° |
| H20 | C20 | C26 | C27 | 29.0° | 54.9° |
| H20 | C20 | C26 | H261 | 154.3° | 65.0° |
| H20 | C20 | C26 | H262 | 96.2° | 175.0° |
| C21 | C22 | C23 | H22 | 179.9° | 179.9° |
| C21 | C22 | C23 | O6 | 0.4° | 0.0° |
| C21 | C22 | C23 | O7 | 177.6° | 180.0° |
| H21 | C21 | C22 | C23 | 40.6° | 0.0° |
| H21 | C21 | C22 | H22 | 139.5° | 179.9° |
| C22 | C23 | O6 | O7 | 176.9° | 179.9° |
| C22 | C23 | O7 | C24 | 173.9° | 179.9° |
| H22 | C22 | C23 | O6 | 179.5° | 180.0° |
| H22 | C22 | C23 | O7 | 2.3° | 0.1° |
| O6 | C23 | O7 | C24 | 3.4° | 0.0° |
| C23 | O7 | C24 | C25 | 171.1° | 180.0° |
| C23 | O7 | C24 | H241 | 45.9° | 60.0° |
| C23 | O7 | C24 | H242 | 63.6° | 60.0° |
| O7 | C24 | C25 | H241 | 125.2° | 119.9° |
| O7 | C24 | C25 | H242 | 125.3° | 120.0° |
| O7 | C24 | H241 | H242 | 118.4° | 120.0° |
| O7 | C24 | C25 | H251 | 180.0° | 180.0° |
| O7 | C24 | C25 | H252 | 54.7° | 60.0° |
| O7 | C24 | C25 | H253 | 54.8° | 60.1° |
| C25 | C24 | H241 | H242 | 118.5° | 120.1° |
| C24 | C25 | H251 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H253 | 125.2° | 119.9° |
| C24 | C25 | H252 | H253 | 118.4° | 120.0° |
| H241 | C24 | C25 | H251 | 54.7° | 60.1° |
| H241 | C24 | C25 | H252 | 179.9° | 60.0° |
| H241 | C24 | C25 | H253 | 70.5° | 180.0° |
| H242 | C24 | C25 | H251 | 54.8° | 60.0° |
| H242 | C24 | C25 | H252 | 70.6° | 180.0° |
| H242 | C24 | C25 | H253 | 180.0° | 59.9° |
| H251 | C25 | H252 | H253 | 118.4° | 120.0° |
| C27 | C26 | H261 | H262 | 116.7° | 120.0° |
| C26 | C27 | C28 | C30 | 112.8° | 118.8° |
| C26 | C27 | C28 | H27 | 119.9° | 122.5° |
| C26 | C27 | C30 | H27 | 118.9° | 122.5° |
| C26 | C27 | C28 | C29 | 158.6° | 143.5° |
| C26 | C27 | C28 | H281 | 33.3° | 25.4° |
| C26 | C27 | C28 | H282 | 76.2° | 98.4° |
| C26 | C27 | C30 | N6 | 149.5° | 134.9° |
| C26 | C27 | C30 | O8 | 31.4° | 45.1° |
| H261 | C26 | C27 | C28 | 154.8° | 65.2° |
| H261 | C26 | C27 | C30 | 46.2° | 49.7° |
| H261 | C26 | C27 | H27 | 81.8° | 172.3° |
| H262 | C26 | C27 | C28 | 45.4° | 54.8° |
| H262 | C26 | C27 | C30 | 63.2° | 169.8° |
| H262 | C26 | C27 | H27 | 168.8° | 67.7° |
| C28 | C27 | C30 | H27 | 121.5° | 118.7° |
| C27 | C28 | C29 | H281 | 125.3° | 118.1° |
| C27 | C28 | C29 | H282 | 125.3° | 118.1° |
| C27 | C28 | H281 | H282 | 121.8° | 123.8° |
| C27 | C28 | C29 | N6 | 45.2° | 25.4° |
| C27 | C28 | C29 | H291 | 170.5° | 144.4° |
| C27 | C28 | C29 | H292 | 80.1° | 93.6° |
| C28 | C27 | C30 | N6 | 29.9° | 16.1° |
| C28 | C27 | C30 | O8 | 151.0° | 163.8° |
| C30 | C27 | C28 | C29 | 45.7° | 24.7° |
| C30 | C27 | C28 | H281 | 79.5° | 93.4° |
| C30 | C27 | C28 | H282 | 170.9° | 142.9° |
| C27 | C30 | N6 | C29 | 0.6° | 0.5° |
| C27 | C30 | N6 | O8 | 179.2° | 179.9° |
| C27 | C30 | N6 | HN6 | 179.3° | 179.5° |
| H27 | C27 | C28 | C29 | 81.5° | 94.0° |
| H27 | C27 | C28 | H281 | 153.2° | 147.9° |
| H27 | C27 | C28 | H282 | 43.7° | 24.2° |
| H27 | C27 | C30 | N6 | 91.7° | 102.6° |
| H27 | C27 | C30 | O8 | 87.5° | 77.5° |
| C29 | C28 | H281 | H282 | 121.7° | 123.9° |
| C28 | C29 | N6 | H291 | 125.3° | 119.0° |
| C28 | C29 | N6 | H292 | 125.3° | 119.0° |
| C28 | C29 | H291 | H292 | 122.2° | 122.0° |
| C28 | C29 | N6 | C30 | 28.3° | 17.1° |
| C28 | C29 | N6 | HN6 | 151.7° | 162.9° |
| H281 | C28 | C29 | N6 | 80.1° | 92.7° |
| H281 | C28 | C29 | H291 | 45.2° | 26.3° |
| H281 | C28 | C29 | H292 | 154.7° | 148.3° |
| H282 | C28 | C29 | N6 | 170.5° | 143.5° |
| H282 | C28 | C29 | H291 | 64.3° | 97.5° |
| H282 | C28 | C29 | H292 | 45.2° | 24.5° |
| N6 | C29 | H291 | H292 | 122.2° | 121.9° |
| C29 | N6 | C30 | HN6 | 180.0° | 180.0° |
| C29 | N6 | C30 | O8 | 179.8° | 179.5° |
| H291 | C29 | N6 | C30 | 153.6° | 136.1° |
| H291 | C29 | N6 | HN6 | 26.4° | 43.9° |
| H292 | C29 | N6 | C30 | 97.0° | 102.0° |
| H292 | C29 | N6 | HN6 | 83.0° | 78.0° |
| HN6 | N6 | C30 | O8 | 0.2° | 0.5° |
