9IN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O1 | sing | 1.34Å | 1.48Å | Aromatic |
| C4 | C1 | doub | 1.36Å | 1.25Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.48Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C1 | C5 | sing | 1.47Å | 1.60Å | |
| C5 | O2 | doub | 1.22Å | 1.26Å | |
| C5 | N2 | sing | 1.35Å | 1.41Å | |
| N2 | C6 | sing | 1.46Å | 1.41Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C6 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C7 | O3 | doub | 1.21Å | 1.25Å | |
| C7 | N3 | sing | 1.35Å | 1.18Å | |
| N3 | C11 | sing | 1.47Å | 1.43Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C15 | sing | 1.51Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C15 | N4 | sing | 1.35Å | 1.40Å | |
| N4 | C16 | sing | 1.47Å | 1.53Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C21 | sing | 1.51Å | 1.56Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | O5 | doub | 1.21Å | 1.30Å | |
| C21 | N5 | sing | 1.35Å | 1.41Å | |
| N5 | C22 | sing | 1.47Å | 1.37Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C22 | C28 | sing | 1.53Å | 1.48Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | doub | 1.33Å | 1.53Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.49Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.55Å | 1.53Å | |
| C29 | C32 | sing | 1.51Å | 1.51Å | |
| C29 | H29 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.54Å | 1.51Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C31 | N6 | sing | 1.47Å | 1.46Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| N6 | C32 | sing | 1.35Å | 1.32Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C32 | O8 | doub | 1.21Å | 1.20Å | |
| C24 | C25 | sing | 1.47Å | 1.51Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | O6 | doub | 1.22Å | 1.26Å | |
| C25 | O7 | sing | 1.35Å | 1.40Å | |
| O7 | C26 | sing | 1.45Å | 1.42Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C1 | 111.4° | 108.4° |
| O1 | C4 | H4 | 131.5° | 125.8° |
| C4 | O1 | C3 | 102.8° | 110.9° |
| C1 | C4 | H4 | 117.1° | 125.9° |
| C4 | C1 | C2 | 109.2° | 105.6° |
| C4 | C1 | C5 | 111.9° | 127.2° |
| C3 | C2 | C1 | 103.9° | 105.9° |
| C3 | C2 | H2 | 125.4° | 127.0° |
| C2 | C3 | O1 | 112.6° | 109.1° |
| C2 | C3 | H3 | 124.1° | 125.4° |
| C1 | C2 | H2 | 130.7° | 127.0° |
| C2 | C1 | C5 | 138.8° | 127.2° |
| O1 | C3 | H3 | 123.3° | 125.5° |
| C1 | C5 | O2 | 124.9° | 120.0° |
| C1 | C5 | N2 | 93.3° | 120.0° |
| O2 | C5 | N2 | 125.5° | 120.0° |
| C5 | N2 | C6 | 117.5° | 120.0° |
| C5 | N2 | HN2 | 121.2° | 120.0° |
| C6 | N2 | HN2 | 121.3° | 120.0° |
| N2 | C6 | C8 | 108.9° | 109.5° |
| N2 | C6 | C7 | 111.4° | 109.5° |
| N2 | C6 | H6 | 108.7° | 109.5° |
| C8 | C6 | C7 | 110.0° | 109.4° |
| C8 | C6 | H6 | 110.1° | 109.4° |
| C6 | C8 | C9 | 125.1° | 109.5° |
| C6 | C8 | C10 | 111.3° | 109.5° |
| C6 | C8 | H8 | 94.3° | 109.5° |
| C7 | C6 | H6 | 107.7° | 109.5° |
| C6 | C7 | O3 | 119.7° | 120.0° |
| C6 | C7 | N3 | 110.4° | 120.0° |
| C9 | C8 | C10 | 101.9° | 109.5° |
| C9 | C8 | H8 | 105.1° | 109.5° |
| C8 | C9 | H91 | 125.1° | 109.5° |
| C8 | C9 | H92 | 106.7° | 109.5° |
| C8 | C9 | H93 | 106.8° | 109.5° |
| C10 | C8 | H8 | 120.7° | 109.4° |
| C8 | C10 | H101 | 111.3° | 109.5° |
| C8 | C10 | H102 | 111.6° | 109.5° |
| C8 | C10 | H103 | 111.6° | 109.5° |
| H91 | C9 | H92 | 106.7° | 109.5° |
| H91 | C9 | H93 | 106.6° | 109.5° |
| H92 | C9 | H93 | 102.9° | 109.4° |
| H101 | C10 | H102 | 111.5° | 109.5° |
| H101 | C10 | H103 | 111.5° | 109.4° |
| H102 | C10 | H103 | 98.9° | 109.4° |
| O3 | C7 | N3 | 129.9° | 120.0° |
| C7 | N3 | C11 | 115.1° | 120.0° |
| C7 | N3 | HN3 | 114.1° | 120.0° |
| C11 | N3 | HN3 | 130.9° | 120.0° |
| N3 | C11 | C12 | 104.5° | 109.5° |
| N3 | C11 | C15 | 106.6° | 109.5° |
| N3 | C11 | H11 | 112.0° | 109.4° |
| C12 | C11 | C15 | 101.3° | 109.5° |
| C12 | C11 | H11 | 116.6° | 109.4° |
| C11 | C12 | C13 | 107.7° | 109.5° |
| C11 | C12 | C14 | 104.3° | 109.5° |
| C11 | C12 | H12 | 113.1° | 109.4° |
| C15 | C11 | H11 | 114.7° | 109.5° |
| C11 | C15 | O4 | 121.2° | 120.0° |
| C11 | C15 | N4 | 113.0° | 120.0° |
| C13 | C12 | C14 | 107.3° | 109.5° |
| C13 | C12 | H12 | 110.5° | 109.5° |
| C12 | C13 | H131 | 107.7° | 109.5° |
| C12 | C13 | H132 | 112.9° | 109.4° |
| C12 | C13 | H133 | 112.8° | 109.5° |
| C14 | C12 | H12 | 113.6° | 109.4° |
| C12 | C14 | H141 | 104.3° | 109.5° |
| C12 | C14 | H142 | 114.1° | 109.4° |
| C12 | C14 | H143 | 114.1° | 109.4° |
| H131 | C13 | H132 | 112.9° | 109.5° |
| H131 | C13 | H133 | 112.9° | 109.5° |
| H132 | C13 | H133 | 97.6° | 109.5° |
| H141 | C14 | H142 | 114.3° | 109.5° |
| H141 | C14 | H143 | 114.2° | 109.5° |
| H142 | C14 | H143 | 96.3° | 109.5° |
| O4 | C15 | N4 | 125.8° | 120.0° |
| C15 | N4 | C16 | 123.5° | 120.0° |
| C15 | N4 | HN4 | 113.5° | 120.0° |
| C16 | N4 | HN4 | 123.0° | 120.0° |
| N4 | C16 | C17 | 110.4° | 109.4° |
| N4 | C16 | C21 | 105.9° | 109.5° |
| N4 | C16 | H16 | 111.9° | 109.5° |
| C17 | C16 | C21 | 111.5° | 109.5° |
| C17 | C16 | H16 | 106.3° | 109.5° |
| C16 | C17 | C18 | 113.4° | 109.5° |
| C16 | C17 | H171 | 110.8° | 109.5° |
| C16 | C17 | H172 | 110.8° | 109.4° |
| C21 | C16 | H16 | 110.9° | 109.5° |
| C16 | C21 | O5 | 117.2° | 120.0° |
| C16 | C21 | N5 | 120.8° | 120.0° |
| C18 | C17 | H171 | 110.8° | 109.5° |
| C18 | C17 | H172 | 110.7° | 109.5° |
| C17 | C18 | C19 | 112.2° | 109.5° |
| C17 | C18 | C20 | 110.7° | 109.5° |
| C17 | C18 | H18 | 106.2° | 109.5° |
| H171 | C17 | H172 | 99.6° | 109.5° |
| C19 | C18 | C20 | 108.0° | 109.5° |
| C19 | C18 | H18 | 109.1° | 109.5° |
| C18 | C19 | H191 | 112.3° | 109.5° |
| C18 | C19 | H192 | 111.2° | 109.5° |
| C18 | C19 | H193 | 111.2° | 109.5° |
| C20 | C18 | H18 | 110.7° | 109.4° |
| C18 | C20 | H201 | 110.7° | 109.4° |
| C18 | C20 | H202 | 111.8° | 109.5° |
| C18 | C20 | H203 | 111.7° | 109.4° |
| H191 | C19 | H192 | 111.1° | 109.5° |
| H191 | C19 | H193 | 111.2° | 109.5° |
| H192 | C19 | H193 | 99.1° | 109.5° |
| H201 | C20 | H202 | 111.8° | 109.5° |
| H201 | C20 | H203 | 111.7° | 109.5° |
| H202 | C20 | H203 | 98.7° | 109.5° |
| O5 | C21 | N5 | 122.0° | 120.0° |
| C21 | N5 | C22 | 121.8° | 120.0° |
| C21 | N5 | HN5 | 120.6° | 120.0° |
| C22 | N5 | HN5 | 117.6° | 120.0° |
| N5 | C22 | C23 | 116.3° | 109.5° |
| N5 | C22 | C28 | 110.6° | 109.4° |
| N5 | C22 | H22 | 103.0° | 109.5° |
| C23 | C22 | C28 | 107.0° | 109.5° |
| C23 | C22 | H22 | 106.9° | 109.5° |
| C22 | C23 | C24 | 100.7° | 120.0° |
| C22 | C23 | H23 | 129.9° | 120.0° |
| C28 | C22 | H22 | 113.1° | 109.5° |
| C22 | C28 | C29 | 120.5° | 109.5° |
| C22 | C28 | H281 | 108.3° | 109.5° |
| C22 | C28 | H282 | 108.3° | 109.5° |
| C24 | C23 | H23 | 129.5° | 120.0° |
| C23 | C24 | C25 | 122.3° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C29 | C28 | H281 | 108.3° | 109.4° |
| C29 | C28 | H282 | 108.3° | 109.4° |
| C28 | C29 | C30 | 117.3° | 110.5° |
| C28 | C29 | C32 | 114.6° | 110.5° |
| C28 | C29 | H29 | 98.1° | 110.4° |
| H281 | C28 | H282 | 101.6° | 109.4° |
| C30 | C29 | C32 | 103.2° | 104.3° |
| C30 | C29 | H29 | 110.6° | 110.5° |
| C29 | C30 | C31 | 104.3° | 101.8° |
| C29 | C30 | H301 | 114.1° | 111.0° |
| C29 | C30 | H302 | 114.1° | 110.9° |
| C32 | C29 | H29 | 113.4° | 110.5° |
| C29 | C32 | N6 | 108.3° | 110.0° |
| C29 | C32 | O8 | 128.6° | 125.1° |
| C31 | C30 | H301 | 114.2° | 110.9° |
| C31 | C30 | H302 | 114.2° | 111.0° |
| C30 | C31 | N6 | 102.8° | 105.5° |
| C30 | C31 | H311 | 114.8° | 110.3° |
| C30 | C31 | H312 | 114.7° | 110.2° |
| H301 | C30 | H302 | 96.4° | 110.9° |
| N6 | C31 | H311 | 114.7° | 110.3° |
| N6 | C31 | H312 | 114.7° | 110.2° |
| C31 | N6 | C32 | 114.6° | 111.3° |
| C31 | N6 | HN6 | 127.1° | 124.4° |
| H311 | C31 | H312 | 95.8° | 110.3° |
| C32 | N6 | HN6 | 118.3° | 124.3° |
| N6 | C32 | O8 | 123.1° | 124.9° |
| C25 | C24 | H24 | 118.3° | 120.0° |
| C24 | C25 | O6 | 123.9° | 120.0° |
| C24 | C25 | O7 | 110.7° | 120.0° |
| O6 | C25 | O7 | 125.4° | 120.0° |
| C25 | O7 | C26 | 117.8° | 120.0° |
| O7 | C26 | C27 | 105.3° | 109.5° |
| O7 | C26 | H261 | 113.8° | 109.5° |
| O7 | C26 | H262 | 113.8° | 109.5° |
| C27 | C26 | H261 | 113.8° | 109.5° |
| C27 | C26 | H262 | 113.8° | 109.5° |
| C26 | C27 | H271 | 105.2° | 109.5° |
| C26 | C27 | H272 | 113.8° | 109.5° |
| C26 | C27 | H273 | 113.8° | 109.4° |
| H261 | C26 | H262 | 96.7° | 109.4° |
| H271 | C27 | H272 | 113.8° | 109.5° |
| H271 | C27 | H273 | 113.9° | 109.5° |
| H272 | C27 | H273 | 96.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C1 | H4 | 180.0° | 180.0° |
| C4 | O1 | C3 | C2 | 0.1° | 0.3° |
| O1 | C4 | C1 | C2 | 0.1° | 0.3° |
| C4 | O1 | C3 | H3 | 179.9° | 180.0° |
| O1 | C4 | C1 | C5 | 178.2° | 180.0° |
| C4 | C1 | C2 | C3 | 0.0° | 0.4° |
| C4 | C1 | C2 | C5 | 177.4° | 179.7° |
| C4 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C4 | O1 | C3 | 0.1° | 0.0° |
| C4 | C1 | C5 | O2 | 164.7° | 179.9° |
| C4 | C1 | C5 | N2 | 26.2° | 0.0° |
| H4 | C4 | C1 | C2 | 179.9° | 179.7° |
| H4 | C4 | O1 | C3 | 179.9° | 180.0° |
| H4 | C4 | C1 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C2 | C3 | O1 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | C5 | 177.4° | 179.8° |
| C1 | C2 | C3 | O1 | 0.0° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C1 | C5 | O2 | 18.0° | 0.3° |
| C2 | C1 | C5 | N2 | 156.5° | 179.7° |
| H2 | C2 | C3 | O1 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.3° |
| H2 | C2 | C1 | C5 | 2.6° | 0.3° |
| C1 | C5 | O2 | N2 | 125.7° | 180.0° |
| C1 | C5 | N2 | C6 | 167.9° | 180.0° |
| C1 | C5 | N2 | HN2 | 12.1° | 0.0° |
| O2 | C5 | N2 | C6 | 29.8° | 0.0° |
| O2 | C5 | N2 | HN2 | 150.3° | 180.0° |
| C5 | N2 | C6 | HN2 | 180.0° | 180.0° |
| C5 | N2 | C6 | C8 | 149.0° | 85.0° |
| C5 | N2 | C6 | C7 | 89.5° | 155.0° |
| C5 | N2 | C6 | H6 | 29.0° | 35.0° |
| N2 | C6 | C8 | C7 | 122.4° | 120.0° |
| N2 | C6 | C8 | H6 | 119.1° | 120.0° |
| N2 | C6 | C7 | H6 | 119.1° | 120.1° |
| N2 | C6 | C8 | C9 | 179.3° | 60.0° |
| N2 | C6 | C8 | C10 | 57.8° | 60.0° |
| N2 | C6 | C8 | H8 | 67.5° | 180.0° |
| N2 | C6 | C7 | O3 | 39.3° | 0.0° |
| N2 | C6 | C7 | N3 | 140.6° | 180.0° |
| HN2 | N2 | C6 | C8 | 31.0° | 95.0° |
| HN2 | N2 | C6 | C7 | 90.5° | 25.0° |
| HN2 | N2 | C6 | H6 | 151.0° | 145.0° |
| C8 | C6 | C7 | H6 | 120.0° | 119.9° |
| C6 | C8 | C9 | C10 | 126.9° | 120.0° |
| C6 | C8 | C9 | H8 | 106.4° | 120.0° |
| C6 | C8 | C10 | H8 | 108.9° | 120.0° |
| C6 | C8 | C9 | H91 | 180.0° | 180.0° |
| C6 | C8 | C9 | H92 | 54.8° | 60.0° |
| C6 | C8 | C9 | H93 | 54.8° | 60.0° |
| C6 | C8 | C10 | H101 | 180.0° | 59.9° |
| C6 | C8 | C10 | H102 | 54.8° | 180.0° |
| C6 | C8 | C10 | H103 | 54.8° | 60.0° |
| C8 | C6 | C7 | O3 | 81.6° | 120.0° |
| C8 | C6 | C7 | N3 | 98.5° | 60.0° |
| C7 | C6 | C8 | C9 | 56.9° | 180.0° |
| C7 | C6 | C8 | C10 | 179.8° | 60.0° |
| C7 | C6 | C8 | H8 | 54.8° | 60.0° |
| C6 | C7 | O3 | N3 | 179.9° | 180.0° |
| C6 | C7 | N3 | C11 | 179.8° | 179.9° |
| C6 | C7 | N3 | HN3 | 0.2° | 0.0° |
| H6 | C6 | C8 | C9 | 61.6° | 60.0° |
| H6 | C6 | C8 | C10 | 61.3° | 180.0° |
| H6 | C6 | C8 | H8 | 173.4° | 60.0° |
| H6 | C6 | C7 | O3 | 158.4° | 120.1° |
| H6 | C6 | C7 | N3 | 21.5° | 59.9° |
| C9 | C8 | C10 | H8 | 115.7° | 120.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.1° |
| C8 | C9 | H92 | H93 | 112.2° | 120.0° |
| C9 | C8 | C10 | H101 | 44.6° | 180.0° |
| C9 | C8 | C10 | H102 | 80.6° | 59.9° |
| C9 | C8 | C10 | H103 | 169.8° | 60.1° |
| C10 | C8 | C9 | H91 | 53.1° | 60.0° |
| C10 | C8 | C9 | H92 | 178.3° | 180.0° |
| C10 | C8 | C9 | H93 | 72.1° | 60.1° |
| C8 | C10 | H101 | H102 | 125.3° | 120.1° |
| C8 | C10 | H101 | H103 | 125.3° | 120.0° |
| C8 | C10 | H102 | H103 | 117.5° | 120.0° |
| H8 | C8 | C9 | H91 | 73.6° | 60.0° |
| H8 | C8 | C9 | H92 | 51.7° | 60.0° |
| H8 | C8 | C9 | H93 | 161.2° | 180.0° |
| H8 | C8 | C10 | H101 | 71.1° | 60.0° |
| H8 | C8 | C10 | H102 | 163.7° | 60.0° |
| H8 | C8 | C10 | H103 | 54.1° | 180.0° |
| H91 | C9 | H92 | H93 | 112.0° | 120.0° |
| H101 | C10 | H102 | H103 | 117.4° | 119.9° |
| O3 | C7 | N3 | C11 | 0.1° | 0.0° |
| O3 | C7 | N3 | HN3 | 179.9° | 180.0° |
| C7 | N3 | C11 | HN3 | 180.0° | 179.9° |
| C7 | N3 | C11 | C12 | 122.7° | 84.9° |
| C7 | N3 | C11 | C15 | 130.5° | 155.0° |
| C7 | N3 | C11 | H11 | 4.3° | 35.0° |
| N3 | C11 | C12 | C15 | 110.6° | 120.1° |
| N3 | C11 | C12 | H11 | 124.2° | 119.9° |
| N3 | C11 | C15 | H11 | 124.5° | 119.9° |
| N3 | C11 | C12 | C13 | 176.3° | 176.4° |
| N3 | C11 | C12 | C14 | 69.9° | 56.4° |
| N3 | C11 | C12 | H12 | 54.0° | 63.6° |
| N3 | C11 | C15 | O4 | 63.5° | 28.2° |
| N3 | C11 | C15 | N4 | 117.0° | 151.8° |
| HN3 | N3 | C11 | C12 | 57.3° | 95.0° |
| HN3 | N3 | C11 | C15 | 49.5° | 25.1° |
| HN3 | N3 | C11 | H11 | 175.7° | 145.0° |
| C12 | C11 | C15 | H11 | 126.4° | 120.0° |
| C11 | C12 | C13 | C14 | 111.8° | 120.0° |
| C11 | C12 | C13 | H12 | 124.0° | 119.9° |
| C11 | C12 | C14 | H12 | 123.6° | 119.9° |
| C11 | C12 | C13 | H131 | 180.0° | 60.2° |
| C11 | C12 | C13 | H132 | 54.7° | 179.8° |
| C11 | C12 | C13 | H133 | 54.7° | 59.8° |
| C11 | C12 | C14 | H141 | 180.0° | 60.0° |
| C11 | C12 | C14 | H142 | 54.7° | 180.0° |
| C11 | C12 | C14 | H143 | 54.7° | 60.1° |
| C12 | C11 | C15 | O4 | 45.5° | 91.8° |
| C12 | C11 | C15 | N4 | 134.0° | 88.1° |
| C15 | C11 | C12 | C13 | 65.7° | 63.5° |
| C15 | C11 | C12 | C14 | 179.5° | 176.4° |
| C15 | C11 | C12 | H12 | 56.6° | 56.5° |
| C11 | C15 | O4 | N4 | 179.4° | 180.0° |
| C11 | C15 | N4 | C16 | 178.5° | 176.1° |
| C11 | C15 | N4 | HN4 | 1.5° | 4.0° |
| H11 | C11 | C12 | C13 | 59.5° | 56.5° |
| H11 | C11 | C12 | C14 | 54.3° | 63.6° |
| H11 | C11 | C12 | H12 | 178.1° | 176.5° |
| H11 | C11 | C15 | O4 | 171.9° | 148.2° |
| H11 | C11 | C15 | N4 | 7.6° | 31.8° |
| C13 | C12 | C14 | H12 | 122.3° | 120.0° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.3° | 120.0° |
| C12 | C13 | H132 | H133 | 118.8° | 120.0° |
| C13 | C12 | C14 | H141 | 65.9° | 180.0° |
| C13 | C12 | C14 | H142 | 59.4° | 60.0° |
| C13 | C12 | C14 | H143 | 168.8° | 60.0° |
| C14 | C12 | C13 | H131 | 68.3° | 59.8° |
| C14 | C12 | C13 | H132 | 166.5° | 60.2° |
| C14 | C12 | C13 | H133 | 57.0° | 179.9° |
| C12 | C14 | H141 | H142 | 125.3° | 120.0° |
| C12 | C14 | H141 | H143 | 125.2° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 119.9° |
| H12 | C12 | C13 | H131 | 56.0° | 179.8° |
| H12 | C12 | C13 | H132 | 69.2° | 59.8° |
| H12 | C12 | C13 | H133 | 178.7° | 60.1° |
| H12 | C12 | C14 | H141 | 56.4° | 60.0° |
| H12 | C12 | C14 | H142 | 178.2° | 60.0° |
| H12 | C12 | C14 | H143 | 68.8° | NaN° |
| H131 | C13 | H132 | H133 | 118.9° | 120.1° |
| H141 | C14 | H142 | H143 | 120.1° | 120.0° |
| O4 | C15 | N4 | C16 | 0.9° | 4.0° |
| O4 | C15 | N4 | HN4 | 179.0° | 176.0° |
| C15 | N4 | C16 | HN4 | 179.9° | 179.9° |
| C15 | N4 | C16 | C17 | 177.1° | 85.0° |
| C15 | N4 | C16 | C21 | 62.0° | 155.0° |
| C15 | N4 | C16 | H16 | 58.9° | 35.0° |
| N4 | C16 | C17 | C21 | 117.4° | 120.0° |
| N4 | C16 | C17 | H16 | 121.6° | 120.0° |
| N4 | C16 | C21 | H16 | 121.6° | 120.0° |
| N4 | C16 | C17 | C18 | 62.4° | 65.0° |
| N4 | C16 | C17 | H171 | 62.9° | 55.0° |
| N4 | C16 | C17 | H172 | 172.4° | 175.0° |
| N4 | C16 | C21 | O5 | 45.2° | 0.0° |
| N4 | C16 | C21 | N5 | 134.2° | 180.0° |
| HN4 | N4 | C16 | C17 | 2.8° | 95.0° |
| HN4 | N4 | C16 | C21 | 118.0° | 25.0° |
| HN4 | N4 | C16 | H16 | 121.1° | 145.0° |
| C17 | C16 | C21 | H16 | 118.3° | 120.1° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 119.9° |
| C16 | C17 | H171 | H172 | 116.6° | 119.9° |
| C16 | C17 | C18 | C19 | 58.4° | 175.0° |
| C16 | C17 | C18 | C20 | 179.1° | 65.0° |
| C16 | C17 | C18 | H18 | 60.7° | 55.0° |
| C17 | C16 | C21 | O5 | 74.9° | 120.0° |
| C17 | C16 | C21 | N5 | 105.7° | 60.1° |
| C21 | C16 | C17 | C18 | 179.8° | 175.0° |
| C21 | C16 | C17 | H171 | 54.5° | 64.9° |
| C21 | C16 | C17 | H172 | 55.0° | 55.0° |
| C16 | C21 | O5 | N5 | 179.4° | 180.0° |
| C16 | C21 | N5 | C22 | 179.2° | 174.9° |
| C16 | C21 | N5 | HN5 | 0.8° | 5.0° |
| H16 | C16 | C17 | C18 | 59.2° | 55.0° |
| H16 | C16 | C17 | H171 | 175.5° | 175.0° |
| H16 | C16 | C17 | H172 | 66.0° | 65.0° |
| H16 | C16 | C21 | O5 | 166.8° | 120.0° |
| H16 | C16 | C21 | N5 | 12.6° | 60.0° |
| C18 | C17 | H171 | H172 | 116.6° | 120.0° |
| C17 | C18 | C19 | C20 | 122.3° | 120.0° |
| C17 | C18 | C19 | H18 | 117.4° | 120.0° |
| C17 | C18 | C20 | H18 | 117.5° | 120.0° |
| C17 | C18 | C19 | H191 | 180.0° | 60.0° |
| C17 | C18 | C19 | H192 | 54.7° | 180.0° |
| C17 | C18 | C19 | H193 | 54.7° | 60.0° |
| C17 | C18 | C20 | H201 | 180.0° | 60.0° |
| C17 | C18 | C20 | H202 | 54.7° | 180.0° |
| C17 | C18 | C20 | H203 | 54.8° | 60.0° |
| H171 | C17 | C18 | C19 | 176.3° | 55.0° |
| H171 | C17 | C18 | C20 | 55.6° | 175.0° |
| H171 | C17 | C18 | H18 | 64.6° | 65.0° |
| H172 | C17 | C18 | C19 | 66.9° | 65.0° |
| H172 | C17 | C18 | C20 | 53.8° | 55.0° |
| H172 | C17 | C18 | H18 | 174.0° | 175.0° |
| C19 | C18 | C20 | H18 | 119.3° | 120.0° |
| C18 | C19 | H191 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H193 | 125.3° | 120.0° |
| C18 | C19 | H192 | H193 | 117.1° | 120.0° |
| C19 | C18 | C20 | H201 | 56.8° | 180.0° |
| C19 | C18 | C20 | H202 | 177.9° | 60.0° |
| C19 | C18 | C20 | H203 | 68.4° | 60.0° |
| C20 | C18 | C19 | H191 | 57.7° | 60.1° |
| C20 | C18 | C19 | H192 | 67.5° | 59.9° |
| C20 | C18 | C19 | H193 | 177.0° | 180.0° |
| C18 | C20 | H201 | H202 | 125.3° | 120.1° |
| C18 | C20 | H201 | H203 | 125.2° | 119.9° |
| C18 | C20 | H202 | H203 | 117.6° | 120.0° |
| H18 | C18 | C19 | H191 | 62.6° | 180.0° |
| H18 | C18 | C19 | H192 | 172.2° | 60.0° |
| H18 | C18 | C19 | H193 | 62.7° | 60.0° |
| H18 | C18 | C20 | H201 | 62.5° | 60.0° |
| H18 | C18 | C20 | H202 | 62.8° | 60.0° |
| H18 | C18 | C20 | H203 | 172.3° | 180.0° |
| H191 | C19 | H192 | H193 | 117.0° | 120.0° |
| H201 | C20 | H202 | H203 | 117.7° | 120.0° |
| O5 | C21 | N5 | C22 | 0.2° | 5.1° |
| O5 | C21 | N5 | HN5 | 179.8° | 175.0° |
| C21 | N5 | C22 | HN5 | 180.0° | 179.9° |
| C21 | N5 | C22 | C23 | 123.6° | 152.6° |
| C21 | N5 | C22 | C28 | 114.0° | 87.3° |
| C21 | N5 | C22 | H22 | 7.0° | 32.6° |
| N5 | C22 | C23 | C28 | 124.2° | 120.0° |
| N5 | C22 | C23 | H22 | 114.4° | 120.0° |
| N5 | C22 | C28 | H22 | 114.9° | 119.9° |
| N5 | C22 | C23 | C24 | 90.6° | 120.1° |
| N5 | C22 | C23 | H23 | 89.4° | 60.0° |
| N5 | C22 | C28 | C29 | 67.0° | 173.9° |
| N5 | C22 | C28 | H281 | 58.3° | 53.9° |
| N5 | C22 | C28 | H282 | 167.7° | 66.1° |
| HN5 | N5 | C22 | C23 | 56.4° | 27.3° |
| HN5 | N5 | C22 | C28 | 65.9° | 92.7° |
| HN5 | N5 | C22 | H22 | 173.0° | 147.3° |
| C23 | C22 | C28 | H22 | 117.4° | 120.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C23 | C22 | C28 | C29 | 165.4° | 66.1° |
| C23 | C22 | C28 | H281 | 69.3° | 173.9° |
| C23 | C22 | C28 | H282 | 40.1° | 53.9° |
| C22 | C23 | C24 | C25 | 146.9° | 180.0° |
| C22 | C23 | C24 | H24 | 33.1° | 0.1° |
| C28 | C22 | C23 | C24 | 145.2° | 119.9° |
| C28 | C22 | C23 | H23 | 34.8° | 59.9° |
| C22 | C28 | C29 | H281 | 125.3° | 120.1° |
| C22 | C28 | C29 | H282 | 125.3° | 120.0° |
| C22 | C28 | H281 | H282 | 113.9° | 120.1° |
| C22 | C28 | C29 | C30 | 67.9° | 172.8° |
| C22 | C28 | C29 | C32 | 170.8° | 72.2° |
| C22 | C28 | C29 | H29 | 50.4° | 50.2° |
| H22 | C22 | C23 | C24 | 23.8° | 0.1° |
| H22 | C22 | C23 | H23 | 156.2° | 180.0° |
| H22 | C22 | C28 | C29 | 48.0° | 54.0° |
| H22 | C22 | C28 | H281 | 173.3° | 66.0° |
| H22 | C22 | C28 | H282 | 77.3° | 174.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | O6 | 0.0° | 0.0° |
| C23 | C24 | C25 | O7 | 178.6° | 179.9° |
| H23 | C23 | C24 | C25 | 33.1° | 0.1° |
| H23 | C23 | C24 | H24 | 146.9° | 180.0° |
| C29 | C28 | H281 | H282 | 113.9° | 119.9° |
| C28 | C29 | C30 | C32 | 127.0° | 118.7° |
| C28 | C29 | C30 | H29 | 111.3° | 122.5° |
| C28 | C29 | C32 | H29 | 111.5° | 122.4° |
| C28 | C29 | C30 | C31 | 151.6° | 143.5° |
| C28 | C29 | C30 | H301 | 26.4° | 25.4° |
| C28 | C29 | C30 | H302 | 83.1° | 98.4° |
| C28 | C29 | C32 | N6 | 144.5° | 134.8° |
| C28 | C29 | C32 | O8 | 35.8° | 44.9° |
| H281 | C28 | C29 | C30 | 166.8° | 67.1° |
| H281 | C28 | C29 | C32 | 45.5° | 47.8° |
| H281 | C28 | C29 | H29 | 74.9° | 170.3° |
| H282 | C28 | C29 | C30 | 57.4° | 52.8° |
| H282 | C28 | C29 | C32 | 63.9° | 167.7° |
| H282 | C28 | C29 | H29 | 175.7° | 69.8° |
| C30 | C29 | C32 | H29 | 119.8° | 118.8° |
| C29 | C30 | C31 | H301 | 125.2° | 118.1° |
| C29 | C30 | C31 | H302 | 125.2° | 118.1° |
| C29 | C30 | H301 | H302 | 120.0° | 123.8° |
| C29 | C30 | C31 | N6 | 24.3° | 25.4° |
| C29 | C30 | C31 | H311 | 149.5° | 144.5° |
| C29 | C30 | C31 | H312 | 100.9° | 93.6° |
| C30 | C29 | C32 | N6 | 15.8° | 16.1° |
| C30 | C29 | C32 | O8 | 164.5° | 163.7° |
| C32 | C29 | C30 | C31 | 24.6° | 24.7° |
| C32 | C29 | C30 | H301 | 100.7° | 93.4° |
| C32 | C29 | C30 | H302 | 149.8° | 142.8° |
| C29 | C32 | N6 | C31 | 0.1° | 0.6° |
| C29 | C32 | N6 | O8 | 179.7° | 179.8° |
| C29 | C32 | N6 | HN6 | 179.9° | 179.5° |
| H29 | C29 | C30 | C31 | 97.1° | 94.0° |
| H29 | C29 | C30 | H301 | 137.6° | 147.9° |
| H29 | C29 | C30 | H302 | 28.1° | 24.1° |
| H29 | C29 | C32 | N6 | 104.0° | 102.7° |
| H29 | C29 | C32 | O8 | 75.7° | 77.5° |
| C31 | C30 | H301 | H302 | 120.1° | 123.8° |
| C30 | C31 | N6 | H311 | 125.2° | 119.1° |
| C30 | C31 | N6 | H312 | 125.2° | 119.0° |
| C30 | C31 | H311 | H312 | 120.7° | 122.0° |
| C30 | C31 | N6 | C32 | 15.8° | 17.2° |
| C30 | C31 | N6 | HN6 | 164.2° | 163.0° |
| H301 | C30 | C31 | N6 | 100.9° | 92.7° |
| H301 | C30 | C31 | H311 | 24.3° | 26.3° |
| H301 | C30 | C31 | H312 | 133.9° | 148.3° |
| H302 | C30 | C31 | N6 | 149.5° | 143.5° |
| H302 | C30 | C31 | H311 | 85.3° | 97.5° |
| H302 | C30 | C31 | H312 | 24.3° | 24.5° |
| N6 | C31 | H311 | H312 | 120.6° | 121.9° |
| C31 | N6 | C32 | HN6 | 180.0° | 179.8° |
| C31 | N6 | C32 | O8 | 179.8° | 179.6° |
| H311 | C31 | N6 | C32 | 141.1° | 136.2° |
| H311 | C31 | N6 | HN6 | 38.9° | 44.0° |
| H312 | C31 | N6 | C32 | 109.4° | 101.8° |
| H312 | C31 | N6 | HN6 | 70.6° | 78.0° |
| HN6 | N6 | C32 | O8 | 0.2° | 0.2° |
| C24 | C25 | O6 | O7 | 178.4° | 180.0° |
| C24 | C25 | O7 | C26 | 179.0° | 180.0° |
| H24 | C24 | C25 | O6 | 179.9° | 179.9° |
| H24 | C24 | C25 | O7 | 1.5° | 0.0° |
| O6 | C25 | O7 | C26 | 0.5° | 0.1° |
| C25 | O7 | C26 | C27 | 179.1° | 180.0° |
| C25 | O7 | C26 | H261 | 53.8° | 60.0° |
| C25 | O7 | C26 | H262 | 55.6° | 60.0° |
| O7 | C26 | C27 | H261 | 125.3° | 120.0° |
| O7 | C26 | C27 | H262 | 125.3° | 120.0° |
| O7 | C26 | H261 | H262 | 119.7° | 120.0° |
| O7 | C26 | C27 | H271 | 180.0° | 180.0° |
| O7 | C26 | C27 | H272 | 54.8° | 60.0° |
| O7 | C26 | C27 | H273 | 54.7° | 60.0° |
| C27 | C26 | H261 | H262 | 119.7° | 119.9° |
| C26 | C27 | H271 | H272 | 125.2° | 120.0° |
| C26 | C27 | H271 | H273 | 125.3° | 120.0° |
| C26 | C27 | H272 | H273 | 119.7° | 119.9° |
| H261 | C26 | C27 | H271 | 54.8° | 59.9° |
| H261 | C26 | C27 | H272 | 180.0° | 60.1° |
| H261 | C26 | C27 | H273 | 70.6° | 180.0° |
| H262 | C26 | C27 | H271 | 54.7° | 60.0° |
| H262 | C26 | C27 | H272 | 70.5° | 180.0° |
| H262 | C26 | C27 | H273 | 179.9° | 60.1° |
| H271 | C27 | H272 | H273 | 119.8° | 120.0° |
