3CB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.37Å | |
| C15 | C5 | sing | 1.51Å | 1.55Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C28 | sing | 1.51Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | C2 | sing | 1.51Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C28 | O30 | doub | 1.21Å | 1.23Å | |
| C28 | N31 | sing | 1.35Å | 1.34Å | |
| N31 | C32 | sing | 1.47Å | 1.46Å | |
| N31 | H31 | sing | 0.97Å | 1.02Å | |
| C32 | C25 | sing | 1.51Å | 1.50Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | H2 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C26 | sing | 1.48Å | 1.50Å | |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C26 | N1 | doub | 1.30Å | 1.34Å | |
| C26 | N2 | sing | 1.38Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N5 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.29Å | 1.33Å | |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.53Å | 1.57Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| N4 | C5 | sing | 1.46Å | 1.47Å | |
| N4 | S1 | sing | 1.66Å | 1.73Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C3 | H31A | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| S1 | C9 | sing | 1.81Å | 1.76Å | |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C12 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C14 | O2 | sing | 1.35Å | 1.23Å | |
| C14 | O5 | doub | 1.21Å | 1.23Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | N17 | 124.3° | 120.0° |
| O1 | C15 | C5 | 119.7° | 120.0° |
| N17 | C15 | C5 | 116.1° | 120.0° |
| C15 | N17 | C18 | 113.7° | 120.0° |
| C15 | N17 | H17 | 120.1° | 120.0° |
| C15 | C5 | C1 | 106.6° | 109.4° |
| C15 | C5 | N4 | 111.8° | 109.5° |
| C15 | C5 | H5 | 109.5° | 109.5° |
| C18 | N17 | H17 | 126.2° | 120.0° |
| N17 | C18 | C19 | 114.8° | 109.5° |
| N17 | C18 | C28 | 107.2° | 109.5° |
| N17 | C18 | H18 | 108.1° | 109.4° |
| C19 | C18 | C28 | 111.5° | 109.5° |
| C19 | C18 | H18 | 103.5° | 109.4° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C18 | C19 | H191 | 111.1° | 109.5° |
| C18 | C19 | H192 | 111.1° | 109.5° |
| C28 | C18 | H18 | 111.7° | 109.5° |
| C18 | C28 | O30 | 120.7° | 120.0° |
| C18 | C28 | N31 | 113.8° | 120.0° |
| C20 | C19 | H191 | 111.0° | 109.4° |
| C20 | C19 | H192 | 111.1° | 109.4° |
| C19 | C20 | C2 | 113.3° | 109.5° |
| C19 | C20 | H201 | 110.8° | 109.4° |
| C19 | C20 | H202 | 110.8° | 109.5° |
| H191 | C19 | H192 | 99.3° | 109.5° |
| C2 | C20 | H201 | 110.8° | 109.6° |
| C2 | C20 | H202 | 110.8° | 109.5° |
| C20 | C2 | N5 | 122.4° | 119.9° |
| C20 | C2 | N3 | 116.8° | 120.0° |
| H201 | C20 | H202 | 99.5° | 109.4° |
| O30 | C28 | N31 | 125.5° | 120.0° |
| C28 | N31 | C32 | 119.7° | 120.0° |
| C28 | N31 | H31 | 116.1° | 120.0° |
| C32 | N31 | H31 | 124.2° | 120.0° |
| N31 | C32 | C25 | 111.8° | 109.5° |
| N31 | C32 | H321 | 111.4° | 109.5° |
| N31 | C32 | H322 | 111.3° | 109.5° |
| C25 | C32 | H321 | 111.3° | 109.5° |
| C25 | C32 | H322 | 111.4° | 109.5° |
| C32 | C25 | C16 | 117.7° | 119.9° |
| C32 | C25 | C24 | 122.9° | 119.9° |
| H321 | C32 | H322 | 99.0° | 109.4° |
| C17 | C16 | C25 | 120.4° | 120.2° |
| C17 | C16 | H16 | 119.4° | 119.9° |
| C16 | C17 | C22 | 121.5° | 119.8° |
| C16 | C17 | H2 | 118.6° | 120.1° |
| C25 | C16 | H16 | 120.2° | 120.0° |
| C16 | C25 | C24 | 119.3° | 120.2° |
| C22 | C17 | H2 | 120.0° | 120.1° |
| C17 | C22 | C23 | 118.4° | 119.7° |
| C17 | C22 | C26 | 119.2° | 120.1° |
| C23 | C22 | C26 | 122.4° | 120.2° |
| C22 | C23 | C24 | 120.1° | 119.9° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| C22 | C26 | N1 | 121.5° | 120.0° |
| C22 | C26 | N2 | 120.9° | 119.9° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| N1 | C26 | N2 | 117.6° | 120.0° |
| C26 | N1 | HN1 | 103.0° | 120.0° |
| C26 | N2 | HN21 | 108.1° | 120.0° |
| C26 | N2 | HN22 | 120.9° | 120.1° |
| N5 | C2 | N3 | 120.7° | 120.0° |
| C2 | N5 | HN51 | 107.6° | 120.0° |
| C2 | N5 | HN52 | 122.4° | 120.0° |
| C2 | N3 | HN3 | 118.8° | 120.0° |
| HN51 | N5 | HN52 | 107.7° | 120.0° |
| C4 | C1 | C5 | 112.4° | 109.4° |
| C4 | C1 | C3 | 111.7° | 109.4° |
| C4 | C1 | H1 | 107.7° | 109.5° |
| C1 | C4 | C6 | 111.0° | 109.5° |
| C1 | C4 | H41 | 111.7° | 109.5° |
| C1 | C4 | H42 | 111.6° | 109.5° |
| C5 | C1 | C3 | 114.5° | 109.5° |
| C5 | C1 | H1 | 104.5° | 109.5° |
| C1 | C5 | N4 | 108.1° | 109.4° |
| C1 | C5 | H5 | 113.0° | 109.5° |
| C3 | C1 | H1 | 105.2° | 109.5° |
| C1 | C3 | H31A | 111.4° | 109.4° |
| C1 | C3 | H32 | 111.7° | 109.5° |
| C1 | C3 | H33 | 111.3° | 109.5° |
| C6 | C4 | H41 | 111.6° | 109.4° |
| C6 | C4 | H42 | 111.7° | 109.5° |
| C4 | C6 | H61 | 111.6° | 109.5° |
| C4 | C6 | H62 | 111.0° | 109.5° |
| C4 | C6 | H63 | 111.6° | 109.4° |
| H41 | C4 | H42 | 98.7° | 109.5° |
| C5 | N4 | S1 | 120.1° | 120.0° |
| C5 | N4 | HN4 | 108.4° | 120.0° |
| N4 | C5 | H5 | 107.9° | 109.5° |
| S1 | N4 | HN4 | 108.4° | 120.0° |
| N4 | S1 | O4 | 105.0° | 102.8° |
| N4 | S1 | O3 | 103.7° | 102.8° |
| N4 | S1 | C9 | 108.1° | 103.2° |
| H31A | C3 | H32 | 111.4° | 109.5° |
| H31A | C3 | H33 | 99.0° | 109.5° |
| H32 | C3 | H33 | 111.4° | 109.5° |
| O4 | S1 | O3 | 119.7° | 122.1° |
| O4 | S1 | C9 | 111.0° | 111.6° |
| O3 | S1 | C9 | 108.5° | 111.6° |
| S1 | C9 | C8 | 114.3° | 109.5° |
| S1 | C9 | H91 | 110.5° | 109.5° |
| S1 | C9 | H92 | 110.4° | 109.6° |
| C8 | C9 | H91 | 110.4° | 109.5° |
| C8 | C9 | H92 | 110.4° | 109.4° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C9 | C8 | C13 | 120.3° | 119.9° |
| H91 | C9 | H92 | 99.8° | 109.4° |
| H61 | C6 | H62 | 111.7° | 109.5° |
| H61 | C6 | H63 | 98.8° | 109.5° |
| H62 | C6 | H63 | 111.6° | 109.5° |
| C7 | C8 | C13 | 119.9° | 120.1° |
| C8 | C7 | C12 | 120.4° | 119.9° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C8 | C13 | C11 | 120.3° | 120.4° |
| C8 | C13 | H13 | 119.8° | 119.8° |
| C12 | C7 | H7 | 119.8° | 120.1° |
| C7 | C12 | C10 | 119.4° | 119.7° |
| C7 | C12 | C14 | 120.1° | 120.2° |
| C10 | C12 | C14 | 120.5° | 120.2° |
| C12 | C10 | C11 | 120.6° | 119.9° |
| C12 | C10 | H10 | 119.9° | 120.1° |
| C12 | C14 | O2 | 118.7° | 120.0° |
| C12 | C14 | O5 | 118.4° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.1° |
| C10 | C11 | C13 | 119.3° | 120.1° |
| C10 | C11 | H11 | 120.3° | 119.9° |
| C13 | C11 | H11 | 120.4° | 120.0° |
| C11 | C13 | H13 | 119.9° | 119.8° |
| HN21 | N2 | HN22 | 108.1° | 119.9° |
| O2 | C14 | O5 | 122.8° | 120.0° |
| C14 | O2 | HO2 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | N17 | C5 | 179.4° | 179.9° |
| O1 | C15 | N17 | C18 | 5.8° | 2.3° |
| O1 | C15 | N17 | H17 | 174.2° | 177.7° |
| O1 | C15 | C5 | C1 | 77.1° | 92.8° |
| O1 | C15 | C5 | N4 | 40.8° | 27.2° |
| O1 | C15 | C5 | H5 | 160.4° | 147.2° |
| C15 | N17 | C18 | H17 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 167.8° | 103.4° |
| C15 | N17 | C18 | C28 | 67.7° | 136.5° |
| C15 | N17 | C18 | H18 | 52.8° | 16.5° |
| N17 | C15 | C5 | C1 | 102.3° | 87.3° |
| N17 | C15 | C5 | N4 | 139.7° | 152.8° |
| N17 | C15 | C5 | H5 | 20.2° | 32.8° |
| C5 | C15 | N17 | C18 | 173.6° | 177.7° |
| C5 | C15 | N17 | H17 | 6.4° | 2.2° |
| C15 | C5 | C1 | C4 | 174.4° | 65.1° |
| C15 | C5 | C1 | N4 | 120.3° | 120.0° |
| C15 | C5 | C1 | H5 | 120.3° | 120.0° |
| C15 | C5 | C1 | C3 | 56.7° | 54.8° |
| C15 | C5 | C1 | H1 | 57.9° | 174.9° |
| C15 | C5 | N4 | H5 | 120.4° | 120.0° |
| C15 | C5 | N4 | S1 | 78.6° | 124.4° |
| C15 | C5 | N4 | HN4 | 46.7° | 55.6° |
| N17 | C18 | C19 | C28 | 122.2° | 120.1° |
| N17 | C18 | C19 | H18 | 117.6° | 119.9° |
| N17 | C18 | C28 | H18 | 118.3° | 120.0° |
| N17 | C18 | C19 | C20 | 45.1° | 63.3° |
| N17 | C18 | C19 | H191 | 170.3° | 56.7° |
| N17 | C18 | C19 | H192 | 80.1° | 176.7° |
| N17 | C18 | C28 | O30 | 36.5° | 0.1° |
| N17 | C18 | C28 | N31 | 143.4° | 180.0° |
| H17 | N17 | C18 | C19 | 12.2° | 76.5° |
| H17 | N17 | C18 | C28 | 112.3° | 43.5° |
| H17 | N17 | C18 | H18 | 127.2° | 163.5° |
| C19 | C18 | C28 | H18 | 115.3° | 120.0° |
| C18 | C19 | C20 | H191 | 125.2° | 120.0° |
| C18 | C19 | C20 | H192 | 125.3° | 120.1° |
| C18 | C19 | H191 | H192 | 117.0° | 120.1° |
| C18 | C19 | C20 | C2 | 179.6° | 177.5° |
| C18 | C19 | C20 | H201 | 54.3° | 62.5° |
| C18 | C19 | C20 | H202 | 55.2° | 57.5° |
| C19 | C18 | C28 | O30 | 90.0° | 120.0° |
| C19 | C18 | C28 | N31 | 90.2° | 59.9° |
| C28 | C18 | C19 | C20 | 167.3° | 176.7° |
| C28 | C18 | C19 | H191 | 67.5° | 63.4° |
| C28 | C18 | C19 | H192 | 42.0° | 56.7° |
| C18 | C28 | O30 | N31 | 179.8° | 179.9° |
| C18 | C28 | N31 | C32 | 169.9° | 180.0° |
| C18 | C28 | N31 | H31 | 10.1° | 0.0° |
| H18 | C18 | C19 | C20 | 72.5° | 56.7° |
| H18 | C18 | C19 | H191 | 52.7° | 176.6° |
| H18 | C18 | C19 | H192 | 162.2° | 63.3° |
| H18 | C18 | C28 | O30 | 154.7° | 120.0° |
| H18 | C18 | C28 | N31 | 25.1° | 60.0° |
| C20 | C19 | H191 | H192 | 117.0° | 120.0° |
| C19 | C20 | C2 | H201 | 125.3° | 120.0° |
| C19 | C20 | C2 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 116.7° | 119.9° |
| C19 | C20 | C2 | N5 | 76.2° | 180.0° |
| C19 | C20 | C2 | N3 | 106.3° | 0.0° |
| H191 | C19 | C20 | C2 | 55.2° | 57.5° |
| H191 | C19 | C20 | H201 | 179.5° | 177.6° |
| H191 | C19 | C20 | H202 | 70.1° | 62.5° |
| H192 | C19 | C20 | C2 | 54.3° | 62.5° |
| H192 | C19 | C20 | H201 | 71.0° | 57.6° |
| H192 | C19 | C20 | H202 | 179.6° | 177.5° |
| C2 | C20 | H201 | H202 | 116.7° | 120.0° |
| C20 | C2 | N5 | N3 | 177.5° | 180.0° |
| C20 | C2 | N5 | HN51 | 54.7° | 180.0° |
| C20 | C2 | N5 | HN52 | 180.0° | 0.0° |
| C20 | C2 | N3 | HN3 | 76.0° | 180.0° |
| H201 | C20 | C2 | N5 | 49.1° | 60.0° |
| H201 | C20 | C2 | N3 | 128.4° | 120.0° |
| H202 | C20 | C2 | N5 | 158.6° | 60.0° |
| H202 | C20 | C2 | N3 | 19.0° | 120.0° |
| O30 | C28 | N31 | C32 | 10.3° | 0.0° |
| O30 | C28 | N31 | H31 | 169.7° | 179.9° |
| C28 | N31 | C32 | H31 | 180.0° | 180.0° |
| C28 | N31 | C32 | C25 | 107.0° | 180.0° |
| C28 | N31 | C32 | H321 | 18.3° | 60.0° |
| C28 | N31 | C32 | H322 | 127.7° | 60.0° |
| N31 | C32 | C25 | H321 | 125.3° | 120.0° |
| N31 | C32 | C25 | H322 | 125.3° | 120.0° |
| N31 | C32 | H321 | H322 | 117.2° | 120.0° |
| N31 | C32 | C25 | C16 | 63.1° | 90.0° |
| N31 | C32 | C25 | C24 | 114.2° | 90.3° |
| H31 | N31 | C32 | C25 | 73.0° | 0.0° |
| H31 | N31 | C32 | H321 | 161.7° | 120.0° |
| H31 | N31 | C32 | H322 | 52.3° | 120.1° |
| C25 | C32 | H321 | H322 | 117.2° | 120.0° |
| C32 | C25 | C16 | C17 | 174.8° | 180.0° |
| C32 | C25 | C16 | C24 | 177.4° | 179.7° |
| C32 | C25 | C16 | H16 | 5.2° | 0.0° |
| C32 | C25 | C24 | C23 | 175.9° | 179.7° |
| C32 | C25 | C24 | H24 | 4.1° | 0.3° |
| H321 | C32 | C25 | C16 | 62.1° | 30.0° |
| H321 | C32 | C25 | C24 | 120.5° | 149.6° |
| H322 | C32 | C25 | C16 | 171.6° | 150.0° |
| H322 | C32 | C25 | C24 | 11.1° | 29.7° |
| C17 | C16 | C25 | H16 | 180.0° | 180.0° |
| C16 | C17 | C22 | H2 | 180.0° | 180.0° |
| C16 | C17 | C22 | C23 | 2.1° | 0.1° |
| C16 | C17 | C22 | C26 | 177.4° | 180.0° |
| C17 | C16 | C25 | C24 | 2.7° | 0.3° |
| C25 | C16 | C17 | C22 | 0.9° | 0.0° |
| C25 | C16 | C17 | H2 | 179.1° | 180.0° |
| C16 | C25 | C24 | C23 | 1.4° | 0.6° |
| C16 | C25 | C24 | H24 | 178.6° | 180.0° |
| H16 | C16 | C17 | C22 | 179.1° | 180.0° |
| H16 | C16 | C17 | H2 | 0.9° | 0.0° |
| H16 | C16 | C25 | C24 | 177.3° | 179.7° |
| C17 | C22 | C23 | C26 | 179.4° | 179.9° |
| C17 | C22 | C23 | C24 | 3.3° | 0.4° |
| C17 | C22 | C23 | H23 | 176.8° | 180.0° |
| C17 | C22 | C26 | N1 | 7.9° | 0.0° |
| C17 | C22 | C26 | N2 | 173.6° | 180.0° |
| H2 | C17 | C22 | C23 | 177.9° | 180.0° |
| H2 | C17 | C22 | C26 | 2.6° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.6° |
| C22 | C23 | C24 | C25 | 1.6° | 0.7° |
| C22 | C23 | C24 | H24 | 178.5° | 180.0° |
| C23 | C22 | C26 | N1 | 172.7° | 179.9° |
| C23 | C22 | C26 | N2 | 5.9° | 0.1° |
| C26 | C22 | C23 | C24 | 176.2° | 179.7° |
| C26 | C22 | C23 | H23 | 3.8° | 0.1° |
| C22 | C26 | N1 | N2 | 178.6° | 180.0° |
| C22 | C26 | N1 | HN1 | 62.4° | 180.0° |
| C22 | C26 | N2 | HN21 | 54.7° | 180.0° |
| C22 | C26 | N2 | HN22 | 180.0° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.4° |
| H23 | C23 | C24 | C25 | 178.5° | 179.7° |
| H23 | C23 | C24 | H24 | 1.5° | 0.3° |
| N1 | C26 | N2 | HN21 | 123.9° | 0.0° |
| N1 | C26 | N2 | HN22 | 1.4° | 180.0° |
| N2 | C26 | N1 | HN1 | 116.2° | 0.0° |
| C26 | N2 | HN21 | HN22 | 132.5° | 179.9° |
| C2 | N5 | HN51 | HN52 | 133.7° | 180.0° |
| N5 | C2 | N3 | HN3 | 101.6° | 0.0° |
| N3 | C2 | N5 | HN51 | 127.8° | 0.0° |
| N3 | C2 | N5 | HN52 | 2.5° | 180.0° |
| C4 | C1 | C5 | C3 | 128.9° | 120.0° |
| C4 | C1 | C5 | H1 | 116.5° | 120.0° |
| C4 | C1 | C3 | H1 | 116.6° | 120.0° |
| C1 | C4 | C6 | H41 | 125.3° | 120.0° |
| C1 | C4 | C6 | H42 | 125.3° | 120.0° |
| C1 | C4 | H41 | H42 | 117.5° | 120.0° |
| C4 | C1 | C5 | N4 | 54.1° | 174.9° |
| C4 | C1 | C5 | H5 | 65.3° | 54.9° |
| C4 | C1 | C3 | H31A | 54.8° | 176.1° |
| C4 | C1 | C3 | H32 | 180.0° | 56.1° |
| C4 | C1 | C3 | H33 | 54.7° | 63.9° |
| C1 | C4 | C6 | H61 | 54.7° | 176.2° |
| C1 | C4 | C6 | H62 | 180.0° | 63.8° |
| C1 | C4 | C6 | H63 | 54.8° | 56.2° |
| C5 | C1 | C3 | H1 | 114.1° | 120.1° |
| C5 | C1 | C4 | C6 | 59.4° | 65.3° |
| C5 | C1 | C4 | H41 | 65.8° | 174.8° |
| C5 | C1 | C4 | H42 | 175.3° | 54.8° |
| C1 | C5 | N4 | H5 | 122.6° | 120.0° |
| C1 | C5 | N4 | S1 | 164.4° | 115.6° |
| C1 | C5 | N4 | HN4 | 70.3° | 64.3° |
| C5 | C1 | C3 | H31A | 74.5° | 63.9° |
| C5 | C1 | C3 | H32 | 50.8° | 176.1° |
| C5 | C1 | C3 | H33 | 176.0° | 56.0° |
| C3 | C1 | C4 | C6 | 70.9° | 174.7° |
| C3 | C1 | C4 | H41 | 163.8° | 54.7° |
| C3 | C1 | C4 | H42 | 54.4° | 65.2° |
| C3 | C1 | C5 | N4 | 177.0° | 65.1° |
| C3 | C1 | C5 | H5 | 63.6° | 174.9° |
| C1 | C3 | H31A | H32 | 125.5° | 120.0° |
| C1 | C3 | H31A | H33 | 117.2° | 119.9° |
| C1 | C3 | H32 | H33 | 125.2° | 120.0° |
| H1 | C1 | C4 | C6 | 174.0° | 54.7° |
| H1 | C1 | C4 | H41 | 48.7° | 65.3° |
| H1 | C1 | C4 | H42 | 60.7° | 174.8° |
| H1 | C1 | C5 | N4 | 62.4° | 54.9° |
| H1 | C1 | C5 | H5 | 178.2° | 65.1° |
| H1 | C1 | C3 | H31A | 171.4° | 56.1° |
| H1 | C1 | C3 | H32 | 63.4° | 63.9° |
| H1 | C1 | C3 | H33 | 61.9° | 176.1° |
| C6 | C4 | H41 | H42 | 117.5° | 120.0° |
| C4 | C6 | H61 | H62 | 124.9° | 120.0° |
| C4 | C6 | H61 | H63 | 117.5° | 120.0° |
| C4 | C6 | H62 | H63 | 125.2° | 120.0° |
| H41 | C4 | C6 | H61 | 180.0° | 63.8° |
| H41 | C4 | C6 | H62 | 54.7° | 56.2° |
| H41 | C4 | C6 | H63 | 70.5° | 176.2° |
| H42 | C4 | C6 | H61 | 70.6° | 56.2° |
| H42 | C4 | C6 | H62 | 54.7° | 176.2° |
| H42 | C4 | C6 | H63 | 180.0° | 63.8° |
| C5 | N4 | S1 | HN4 | 125.3° | 179.9° |
| C5 | N4 | S1 | O4 | 166.0° | 179.0° |
| C5 | N4 | S1 | O3 | 39.7° | 51.4° |
| C5 | N4 | S1 | C9 | 75.4° | 64.8° |
| S1 | N4 | C5 | H5 | 41.8° | 4.4° |
| N4 | S1 | O4 | O3 | 115.7° | 114.2° |
| N4 | S1 | O4 | C9 | 116.6° | 110.0° |
| N4 | S1 | O3 | C9 | 114.8° | 110.0° |
| N4 | S1 | C9 | C8 | 179.5° | 175.4° |
| N4 | S1 | C9 | H91 | 55.2° | 55.3° |
| N4 | S1 | C9 | H92 | 54.2° | 64.6° |
| HN4 | N4 | C5 | H5 | 167.1° | 175.7° |
| HN4 | N4 | S1 | O4 | 68.7° | 1.1° |
| HN4 | N4 | S1 | O3 | 165.0° | 128.7° |
| HN4 | N4 | S1 | C9 | 49.9° | 115.1° |
| H31A | C3 | H32 | H33 | 109.5° | 120.0° |
| O4 | S1 | O3 | C9 | 128.8° | 135.8° |
| O4 | S1 | C9 | C8 | 64.8° | 74.9° |
| O4 | S1 | C9 | H91 | 169.9° | 165.1° |
| O4 | S1 | C9 | H92 | 60.4° | 45.2° |
| O3 | S1 | C9 | C8 | 68.7° | 65.7° |
| O3 | S1 | C9 | H91 | 56.6° | 54.4° |
| O3 | S1 | C9 | H92 | 166.0° | 174.3° |
| S1 | C9 | C8 | H91 | 125.3° | 120.1° |
| S1 | C9 | C8 | H92 | 125.3° | 120.1° |
| S1 | C9 | H91 | H92 | 116.3° | 120.1° |
| S1 | C9 | C8 | C7 | 77.0° | 90.3° |
| S1 | C9 | C8 | C13 | 100.4° | 90.0° |
| C8 | C9 | H91 | H92 | 116.3° | 119.9° |
| C9 | C8 | C7 | C13 | 177.4° | 179.7° |
| C9 | C8 | C7 | C12 | 177.1° | 179.7° |
| C9 | C8 | C7 | H7 | 2.8° | 0.2° |
| C9 | C8 | C13 | C11 | 175.5° | 180.0° |
| C9 | C8 | C13 | H13 | 4.5° | 0.0° |
| H91 | C9 | C8 | C7 | 48.3° | 149.6° |
| H91 | C9 | C8 | C13 | 134.3° | 30.1° |
| H92 | C9 | C8 | C7 | 157.8° | 29.8° |
| H92 | C9 | C8 | C13 | 24.9° | 149.9° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.5° |
| C8 | C7 | C12 | C10 | 1.5° | 0.5° |
| C8 | C7 | C12 | C14 | 178.3° | 179.7° |
| C7 | C8 | C13 | C11 | 1.9° | 0.4° |
| C7 | C8 | C13 | H13 | 178.1° | 179.7° |
| C13 | C8 | C7 | C12 | 0.3° | 0.6° |
| C13 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | C13 | C11 | C10 | 1.7° | 0.1° |
| C8 | C13 | C11 | H13 | 180.0° | 179.9° |
| C8 | C13 | C11 | H11 | 178.3° | 179.9° |
| C7 | C12 | C10 | C14 | 179.8° | 179.8° |
| C7 | C12 | C10 | C11 | 1.6° | 0.2° |
| C7 | C12 | C10 | H10 | 178.4° | 179.8° |
| C7 | C12 | C14 | O2 | 178.4° | 179.8° |
| C7 | C12 | C14 | O5 | 2.1° | 0.3° |
| H7 | C7 | C12 | C10 | 178.5° | 180.0° |
| H7 | C7 | C12 | C14 | 1.7° | 0.2° |
| C12 | C10 | C11 | H10 | 180.0° | 180.0° |
| C12 | C10 | C11 | C13 | 0.0° | 0.0° |
| C12 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C12 | C14 | O2 | 1.8° | 0.0° |
| C10 | C12 | C14 | O5 | 177.7° | 180.0° |
| C14 | C12 | C10 | C11 | 178.1° | 180.0° |
| C14 | C12 | C10 | H10 | 1.9° | 0.0° |
| C12 | C14 | O2 | O5 | 179.5° | 179.9° |
| C12 | C14 | O2 | HO2 | 180.0° | 180.0° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C13 | H13 | 178.3° | 180.0° |
| H10 | C10 | C11 | C13 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C13 | H13 | 1.7° | 0.0° |
| O5 | C14 | O2 | HO2 | 0.5° | 0.1° |
