3BP
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 | 1.35Å | |
| C15 | C5 | sing | 1.51Å | 1.55Å | |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C28 | sing | 1.51Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C2 | sing | 1.51Å | 1.51Å | |
| 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 | 1.44Å | |
| N31 | H31 | sing | 0.97Å | 1.02Å | |
| C32 | C25 | sing | 1.51Å | 1.50Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C26 | sing | 1.48Å | 1.46Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C26 | N1 | doub | 1.30Å | 1.33Å | |
| C26 | N2 | sing | 1.38Å | 1.32Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å | |
| C1 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C7 | sing | 1.51Å | 1.49Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| N4 | S1 | sing | 1.66Å | 1.72Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| S1 | C9 | sing | 1.81Å | 1.76Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C11 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C7 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C13 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.48Å | 1.48Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C12 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C10 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C21 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C14 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | N17 | 125.1° | 120.0° |
| O1 | C15 | C5 | 120.0° | 120.0° |
| N17 | C15 | C5 | 114.9° | 120.0° |
| C15 | N17 | C18 | 119.8° | 120.0° |
| C15 | N17 | H17 | 116.9° | 120.0° |
| C15 | C5 | C1 | 106.5° | 109.5° |
| C15 | C5 | N4 | 108.4° | 109.4° |
| C15 | C5 | H5 | 113.3° | 109.5° |
| C18 | N17 | H17 | 123.3° | 120.0° |
| N17 | C18 | C19 | 111.8° | 109.5° |
| N17 | C18 | C28 | 108.5° | 109.5° |
| N17 | C18 | H18 | 108.7° | 109.5° |
| C19 | C18 | C28 | 109.9° | 109.5° |
| C19 | C18 | H18 | 107.3° | 109.5° |
| C18 | C19 | C20 | 114.0° | 109.5° |
| C18 | C19 | H191 | 110.6° | 109.4° |
| C18 | C19 | H192 | 110.6° | 109.4° |
| C28 | C18 | H18 | 110.6° | 109.4° |
| C18 | C28 | O30 | 122.5° | 120.0° |
| C18 | C28 | N31 | 112.8° | 120.0° |
| C20 | C19 | H191 | 110.6° | 109.5° |
| C20 | C19 | H192 | 110.5° | 109.5° |
| C19 | C20 | C2 | 105.9° | 109.5° |
| C19 | C20 | H201 | 113.6° | 109.5° |
| C19 | C20 | H202 | 113.6° | 109.5° |
| H191 | C19 | H192 | 99.7° | 109.5° |
| C2 | C20 | H201 | 113.6° | 109.4° |
| C2 | C20 | H202 | 113.6° | 109.5° |
| C20 | C2 | O2 | 121.8° | 120.0° |
| C20 | C2 | N3 | 113.4° | 120.0° |
| H201 | C20 | H202 | 96.9° | 109.5° |
| O30 | C28 | N31 | 124.7° | 120.0° |
| C28 | N31 | C32 | 115.9° | 120.0° |
| C28 | N31 | H31 | 118.8° | 120.1° |
| C32 | N31 | H31 | 125.3° | 119.9° |
| N31 | C32 | C25 | 112.6° | 109.5° |
| N31 | C32 | H321 | 111.0° | 109.5° |
| N31 | C32 | H322 | 111.0° | 109.4° |
| C25 | C32 | H321 | 111.1° | 109.5° |
| C25 | C32 | H322 | 111.1° | 109.4° |
| C32 | C25 | C16 | 121.3° | 119.9° |
| C32 | C25 | C24 | 119.0° | 119.9° |
| H321 | C32 | H322 | 99.3° | 109.5° |
| C17 | C16 | C25 | 119.5° | 120.2° |
| C17 | C16 | H16 | 120.6° | 119.9° |
| C16 | C17 | C22 | 120.7° | 119.9° |
| C16 | C17 | H1 | 119.4° | 120.1° |
| C25 | C16 | H16 | 119.9° | 119.9° |
| C16 | C25 | C24 | 119.7° | 120.3° |
| C22 | C17 | H1 | 120.0° | 120.1° |
| C17 | C22 | C23 | 118.9° | 119.8° |
| C17 | C22 | C26 | 121.3° | 120.1° |
| C23 | C22 | C26 | 119.8° | 120.1° |
| C22 | C23 | C24 | 120.4° | 119.8° |
| C22 | C23 | H23 | 119.9° | 120.1° |
| C22 | C26 | N1 | 121.1° | 120.0° |
| C22 | C26 | N2 | 121.6° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C23 | C24 | H24 | 119.2° | 119.9° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| N1 | C26 | N2 | 117.3° | 120.0° |
| C26 | N1 | HN1 | 97.5° | 120.1° |
| C26 | N2 | HN21 | 107.9° | 120.0° |
| C26 | N2 | HN22 | 121.6° | 120.0° |
| O2 | C2 | N3 | 124.7° | 120.0° |
| C2 | N3 | HN31 | 113.4° | 120.0° |
| C2 | N3 | HN32 | 124.7° | 120.0° |
| HN31 | N3 | HN32 | 121.7° | 119.9° |
| C5 | C1 | C7 | 111.7° | 109.5° |
| C5 | C1 | H11A | 111.4° | 109.5° |
| C5 | C1 | H12A | 111.4° | 109.5° |
| C1 | C5 | N4 | 112.9° | 109.5° |
| C1 | C5 | H5 | 108.8° | 109.5° |
| C7 | C1 | H11A | 111.4° | 109.4° |
| C7 | C1 | H12A | 111.4° | 109.5° |
| C1 | C7 | C11 | 121.6° | 119.8° |
| C1 | C7 | C3 | 121.7° | 119.9° |
| H11A | C1 | H12A | 99.0° | 109.5° |
| C5 | N4 | S1 | 118.3° | 120.0° |
| C5 | N4 | HN4 | 109.0° | 120.0° |
| N4 | C5 | H5 | 107.0° | 109.5° |
| S1 | N4 | HN4 | 109.0° | 120.0° |
| N4 | S1 | O4 | 104.0° | 102.8° |
| N4 | S1 | O3 | 103.5° | 102.8° |
| N4 | S1 | C9 | 108.1° | 103.2° |
| O4 | S1 | O3 | 120.5° | 122.1° |
| O4 | S1 | C9 | 109.5° | 111.6° |
| O3 | S1 | C9 | 110.3° | 111.6° |
| S1 | C9 | C8 | 107.4° | 109.5° |
| S1 | C9 | H91 | 113.0° | 109.5° |
| S1 | C9 | H92 | 113.0° | 109.5° |
| C8 | C9 | H91 | 113.0° | 109.5° |
| C8 | C9 | H92 | 113.0° | 109.5° |
| C9 | C8 | H81 | 113.0° | 109.5° |
| C9 | C8 | H82 | 107.4° | 109.5° |
| C9 | C8 | H83 | 113.0° | 109.5° |
| H91 | C9 | H92 | 97.5° | 109.5° |
| H81 | C8 | H82 | 113.0° | 109.5° |
| H81 | C8 | H83 | 97.5° | 109.5° |
| H82 | C8 | H83 | 113.0° | 109.5° |
| HN21 | N2 | HN22 | 107.9° | 120.0° |
| C7 | C11 | C6 | 121.3° | 120.1° |
| C7 | C11 | H11 | 119.4° | 120.0° |
| C11 | C7 | C3 | 116.7° | 120.2° |
| C6 | C11 | H11 | 119.3° | 119.9° |
| C11 | C6 | C13 | 122.4° | 119.9° |
| C11 | C6 | H6 | 119.2° | 120.1° |
| C7 | C3 | C4 | 121.4° | 120.2° |
| C7 | C3 | H3 | 119.2° | 120.0° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | C13 | 122.1° | 119.8° |
| C3 | C4 | H4 | 119.1° | 120.1° |
| C13 | C4 | H4 | 118.8° | 120.0° |
| C4 | C13 | C6 | 116.2° | 119.8° |
| C4 | C13 | C21 | 121.2° | 120.1° |
| C6 | C13 | C21 | 122.6° | 120.1° |
| C13 | C6 | H6 | 118.5° | 120.0° |
| C13 | C21 | C10 | 121.9° | 120.2° |
| C13 | C21 | C27 | 121.8° | 120.1° |
| C10 | C12 | C29 | 121.4° | 120.1° |
| C10 | C12 | H12 | 119.7° | 120.0° |
| C12 | C10 | C21 | 122.0° | 119.9° |
| C12 | C10 | H10 | 119.6° | 120.1° |
| C29 | C12 | H12 | 118.9° | 119.9° |
| C12 | C29 | C14 | 116.9° | 120.2° |
| C12 | C29 | H29 | 121.6° | 119.9° |
| C21 | C10 | H10 | 118.5° | 120.0° |
| C10 | C21 | C27 | 116.2° | 119.7° |
| C21 | C27 | C14 | 122.2° | 119.9° |
| C21 | C27 | H27 | 118.7° | 120.1° |
| C14 | C27 | H27 | 119.2° | 120.1° |
| C27 | C14 | C29 | 121.2° | 120.1° |
| C27 | C14 | H14 | 119.8° | 120.0° |
| C29 | C14 | H14 | 119.1° | 119.9° |
| C14 | C29 | H29 | 121.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | N17 | C5 | 179.5° | 180.0° |
| O1 | C15 | N17 | C18 | 2.7° | 0.1° |
| O1 | C15 | N17 | H17 | 177.3° | 180.0° |
| O1 | C15 | C5 | C1 | 85.6° | 100.0° |
| O1 | C15 | C5 | N4 | 36.2° | 20.0° |
| O1 | C15 | C5 | H5 | 154.8° | 140.0° |
| C15 | N17 | C18 | H17 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 171.6° | 84.9° |
| C15 | N17 | C18 | C28 | 50.3° | 155.0° |
| C15 | N17 | C18 | H18 | 70.1° | 35.1° |
| N17 | C15 | C5 | C1 | 94.0° | 80.0° |
| N17 | C15 | C5 | N4 | 144.3° | 160.0° |
| N17 | C15 | C5 | H5 | 25.7° | 40.0° |
| C5 | C15 | N17 | C18 | 177.8° | 180.0° |
| C5 | C15 | N17 | H17 | 2.2° | 0.0° |
| C15 | C5 | C1 | N4 | 118.8° | 120.0° |
| C15 | C5 | C1 | H5 | 122.5° | 120.0° |
| C15 | C5 | C1 | C7 | 175.8° | 175.0° |
| C15 | C5 | C1 | H11A | 50.5° | 55.0° |
| C15 | C5 | C1 | H12A | 59.0° | 65.0° |
| C15 | C5 | N4 | H5 | 122.5° | 120.0° |
| C15 | C5 | N4 | S1 | 103.0° | 95.0° |
| C15 | C5 | N4 | HN4 | 22.3° | 85.1° |
| N17 | C18 | C19 | C28 | 120.5° | 120.0° |
| N17 | C18 | C19 | H18 | 119.1° | 120.0° |
| N17 | C18 | C28 | H18 | 119.2° | 120.0° |
| N17 | C18 | C19 | C20 | 58.4° | 65.0° |
| N17 | C18 | C19 | H191 | 176.3° | 55.1° |
| N17 | C18 | C19 | H192 | 66.8° | 175.0° |
| N17 | C18 | C28 | O30 | 43.4° | 0.1° |
| N17 | C18 | C28 | N31 | 136.0° | 180.0° |
| H17 | N17 | C18 | C19 | 8.4° | 95.0° |
| H17 | N17 | C18 | C28 | 129.8° | 25.1° |
| H17 | N17 | C18 | H18 | 109.9° | 145.0° |
| C19 | C18 | C28 | H18 | 118.3° | 120.0° |
| C18 | C19 | C20 | H191 | 125.2° | 120.0° |
| C18 | C19 | C20 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H192 | 116.5° | 119.9° |
| C18 | C19 | C20 | C2 | 173.7° | 180.0° |
| C18 | C19 | C20 | H201 | 61.0° | 60.0° |
| C18 | C19 | C20 | H202 | 48.5° | 60.0° |
| C19 | C18 | C28 | O30 | 79.1° | 120.0° |
| C19 | C18 | C28 | N31 | 101.6° | 60.0° |
| C28 | C18 | C19 | C20 | 179.0° | 175.0° |
| C28 | C18 | C19 | H191 | 55.8° | 65.0° |
| C28 | C18 | C19 | H192 | 53.7° | 55.0° |
| C18 | C28 | O30 | N31 | 179.3° | 180.0° |
| C18 | C28 | N31 | C32 | 178.7° | 179.9° |
| C18 | C28 | N31 | H31 | 1.3° | 0.0° |
| H18 | C18 | C19 | C20 | 60.7° | 55.0° |
| H18 | C18 | C19 | H191 | 64.6° | 175.1° |
| H18 | C18 | C19 | H192 | 174.1° | 65.0° |
| H18 | C18 | C28 | O30 | 162.6° | 120.1° |
| H18 | C18 | C28 | N31 | 16.8° | 60.0° |
| C20 | C19 | H191 | H192 | 116.4° | 120.1° |
| C19 | C20 | C2 | H201 | 125.3° | 120.0° |
| C19 | C20 | C2 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 119.5° | 120.0° |
| C19 | C20 | C2 | O2 | 57.7° | 0.0° |
| C19 | C20 | C2 | N3 | 117.5° | 180.0° |
| H191 | C19 | C20 | C2 | 48.5° | 60.0° |
| H191 | C19 | C20 | H201 | 173.8° | 180.0° |
| H191 | C19 | C20 | H202 | 76.8° | 60.0° |
| H192 | C19 | C20 | C2 | 61.0° | 60.0° |
| H192 | C19 | C20 | H201 | 64.3° | 60.0° |
| H192 | C19 | C20 | H202 | 173.8° | 179.9° |
| C2 | C20 | H201 | H202 | 119.5° | 120.0° |
| C20 | C2 | O2 | N3 | 174.7° | 180.0° |
| C20 | C2 | N3 | HN31 | 180.0° | 0.0° |
| C20 | C2 | N3 | HN32 | 4.9° | 180.0° |
| H201 | C20 | C2 | O2 | 67.6° | 120.0° |
| H201 | C20 | C2 | N3 | 117.2° | 60.0° |
| H202 | C20 | C2 | O2 | 177.1° | 120.0° |
| H202 | C20 | C2 | N3 | 7.7° | 60.0° |
| O30 | C28 | N31 | C32 | 1.9° | 0.0° |
| O30 | C28 | N31 | H31 | 178.0° | 180.0° |
| C28 | N31 | C32 | H31 | 180.0° | 179.9° |
| C28 | N31 | C32 | C25 | 101.5° | 180.0° |
| C28 | N31 | C32 | H321 | 23.7° | 59.9° |
| C28 | N31 | C32 | H322 | 133.2° | 60.1° |
| N31 | C32 | C25 | H321 | 125.3° | 120.1° |
| N31 | C32 | C25 | H322 | 125.3° | 119.9° |
| N31 | C32 | H321 | H322 | 116.9° | 120.0° |
| N31 | C32 | C25 | C16 | 63.4° | 90.0° |
| N31 | C32 | C25 | C24 | 116.9° | 90.2° |
| H31 | N31 | C32 | C25 | 78.5° | 0.1° |
| H31 | N31 | C32 | H321 | 156.3° | 120.0° |
| H31 | N31 | C32 | H322 | 46.8° | 120.0° |
| C25 | C32 | H321 | H322 | 116.9° | 120.0° |
| C32 | C25 | C16 | C17 | 179.3° | 180.0° |
| C32 | C25 | C16 | C24 | 179.7° | 179.7° |
| C32 | C25 | C16 | H16 | 0.7° | 0.0° |
| C32 | C25 | C24 | C23 | 179.5° | 179.7° |
| C32 | C25 | C24 | H24 | 0.5° | 0.3° |
| H321 | C32 | C25 | C16 | 61.9° | 30.0° |
| H321 | C32 | C25 | C24 | 117.9° | 149.7° |
| H322 | C32 | C25 | C16 | 171.4° | 150.0° |
| H322 | C32 | C25 | C24 | 8.4° | 29.7° |
| C17 | C16 | C25 | H16 | 180.0° | 180.0° |
| C16 | C17 | C22 | H1 | 180.0° | 179.9° |
| C16 | C17 | C22 | C23 | 4.2° | 0.1° |
| C16 | C17 | C22 | C26 | 175.7° | 180.0° |
| C17 | C16 | C25 | C24 | 0.5° | 0.3° |
| C25 | C16 | C17 | C22 | 2.9° | 0.1° |
| C25 | C16 | C17 | H1 | 177.1° | 179.9° |
| C16 | C25 | C24 | C23 | 0.8° | 0.6° |
| C16 | C25 | C24 | H24 | 179.2° | 180.0° |
| H16 | C16 | C17 | C22 | 177.1° | 179.9° |
| H16 | C16 | C17 | H1 | 2.9° | 0.0° |
| H16 | C16 | C25 | C24 | 179.6° | 179.8° |
| C17 | C22 | C23 | C26 | 179.8° | 179.9° |
| C17 | C22 | C23 | C24 | 2.9° | 0.2° |
| C17 | C22 | C23 | H23 | 177.1° | 180.0° |
| C17 | C22 | C26 | N1 | 15.9° | 0.1° |
| C17 | C22 | C26 | N2 | 165.4° | 179.9° |
| H1 | C17 | C22 | C23 | 175.8° | 180.0° |
| H1 | C17 | C22 | C26 | 4.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | C25 | 0.5° | 0.5° |
| C22 | C23 | C24 | H24 | 179.5° | 179.9° |
| C23 | C22 | C26 | N1 | 164.2° | 180.0° |
| C23 | C22 | C26 | N2 | 14.4° | 0.0° |
| C26 | C22 | C23 | C24 | 176.9° | 179.7° |
| C26 | C22 | C23 | H23 | 3.1° | 0.1° |
| C22 | C26 | N1 | N2 | 178.7° | 180.0° |
| C22 | C26 | N1 | HN1 | 61.9° | 180.0° |
| C22 | C26 | N2 | HN21 | 54.7° | 0.0° |
| C22 | C26 | N2 | HN22 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.4° |
| H23 | C23 | C24 | C25 | 179.5° | 179.7° |
| H23 | C23 | C24 | H24 | 0.5° | 0.3° |
| N1 | C26 | N2 | HN21 | 124.0° | 180.0° |
| N1 | C26 | N2 | HN22 | 1.3° | 0.0° |
| N2 | C26 | N1 | HN1 | 116.8° | 0.0° |
| C26 | N2 | HN21 | HN22 | 133.1° | 180.0° |
| O2 | C2 | N3 | HN31 | 4.9° | 180.0° |
| O2 | C2 | N3 | HN32 | 180.0° | 0.0° |
| C2 | N3 | HN31 | HN32 | 175.2° | 180.0° |
| C5 | C1 | C7 | H11A | 125.3° | 120.0° |
| C5 | C1 | C7 | H12A | 125.3° | 120.0° |
| C5 | C1 | H11A | H12A | 117.3° | 120.0° |
| C1 | C5 | N4 | H5 | 119.7° | 120.0° |
| C1 | C5 | N4 | S1 | 139.2° | 145.0° |
| C1 | C5 | N4 | HN4 | 95.5° | 34.9° |
| C5 | C1 | C7 | C11 | 80.3° | 90.3° |
| C5 | C1 | C7 | C3 | 99.5° | 90.0° |
| C7 | C1 | H11A | H12A | 117.2° | 120.0° |
| C7 | C1 | C5 | N4 | 56.9° | 65.0° |
| C7 | C1 | C5 | H5 | 61.8° | 55.0° |
| C1 | C7 | C11 | C3 | 179.8° | 179.7° |
| C1 | C7 | C11 | C6 | 178.2° | 179.8° |
| C1 | C7 | C11 | H11 | 1.8° | 0.3° |
| C1 | C7 | C3 | C4 | 178.0° | 180.0° |
| C1 | C7 | C3 | H3 | 2.0° | 0.1° |
| H11A | C1 | C5 | N4 | 68.3° | 175.0° |
| H11A | C1 | C5 | H5 | 173.0° | 65.0° |
| H11A | C1 | C7 | C11 | 154.4° | 149.7° |
| H11A | C1 | C7 | C3 | 25.8° | 30.0° |
| H12A | C1 | C5 | N4 | 177.8° | 55.0° |
| H12A | C1 | C5 | H5 | 63.5° | 175.0° |
| H12A | C1 | C7 | C11 | 44.9° | 29.7° |
| H12A | C1 | C7 | C3 | 135.2° | 150.0° |
| C5 | N4 | S1 | HN4 | 125.3° | 179.9° |
| C5 | N4 | S1 | O4 | 44.3° | 178.9° |
| C5 | N4 | S1 | O3 | 170.9° | 51.2° |
| C5 | N4 | S1 | C9 | 72.1° | 65.0° |
| S1 | N4 | C5 | H5 | 19.5° | 25.0° |
| N4 | S1 | O4 | O3 | 115.2° | 114.2° |
| N4 | S1 | O4 | C9 | 115.3° | 110.0° |
| N4 | S1 | O3 | C9 | 115.4° | 110.0° |
| N4 | S1 | C9 | C8 | 71.2° | 180.0° |
| N4 | S1 | C9 | H91 | 54.1° | 60.0° |
| N4 | S1 | C9 | H92 | 163.6° | 60.0° |
| HN4 | N4 | C5 | H5 | 144.8° | 155.0° |
| HN4 | N4 | S1 | O4 | 81.0° | 1.2° |
| HN4 | N4 | S1 | O3 | 45.7° | 128.9° |
| HN4 | N4 | S1 | C9 | 162.6° | 115.0° |
| O4 | S1 | O3 | C9 | 129.1° | 135.8° |
| O4 | S1 | C9 | C8 | 176.1° | 70.3° |
| O4 | S1 | C9 | H91 | 58.7° | 49.7° |
| O4 | S1 | C9 | H92 | 50.8° | 169.7° |
| O3 | S1 | C9 | C8 | 41.3° | 70.3° |
| O3 | S1 | C9 | H91 | 166.5° | 169.7° |
| O3 | S1 | C9 | H92 | 84.0° | 49.7° |
| S1 | C9 | C8 | H91 | 125.3° | 120.0° |
| S1 | C9 | C8 | H92 | 125.3° | 120.0° |
| S1 | C9 | H91 | H92 | 118.9° | 120.0° |
| S1 | C9 | C8 | H81 | 54.7° | 180.0° |
| S1 | C9 | C8 | H82 | 180.0° | 60.0° |
| S1 | C9 | C8 | H83 | 54.7° | 60.0° |
| C8 | C9 | H91 | H92 | 118.9° | 120.0° |
| C9 | C8 | H81 | H82 | 122.2° | 120.0° |
| C9 | C8 | H81 | H83 | 118.9° | 120.0° |
| C9 | C8 | H82 | H83 | 125.2° | 120.0° |
| H91 | C9 | C8 | H81 | 180.0° | 60.0° |
| H91 | C9 | C8 | H82 | 54.7° | 60.0° |
| H91 | C9 | C8 | H83 | 70.5° | 180.0° |
| H92 | C9 | C8 | H81 | 70.5° | 60.0° |
| H92 | C9 | C8 | H82 | 54.8° | NaN° |
| H92 | C9 | C8 | H83 | 180.0° | 60.0° |
| H81 | C8 | H82 | H83 | 109.5° | 120.0° |
| C7 | C11 | C6 | H11 | 180.0° | 179.5° |
| C11 | C7 | C3 | C4 | 1.9° | 0.3° |
| C11 | C7 | C3 | H3 | 178.2° | 179.8° |
| C7 | C11 | C6 | C13 | 0.4° | 0.5° |
| C7 | C11 | C6 | H6 | 179.6° | 179.7° |
| C6 | C11 | C7 | C3 | 1.6° | 0.5° |
| C11 | C6 | C13 | C4 | 2.1° | 0.3° |
| C11 | C6 | C13 | H6 | 180.0° | 179.7° |
| C11 | C6 | C13 | C21 | 177.5° | 179.8° |
| H11 | C11 | C7 | C3 | 178.4° | 180.0° |
| H11 | C11 | C6 | C13 | 179.6° | 180.0° |
| H11 | C11 | C6 | H6 | 0.4° | 0.2° |
| C7 | C3 | C4 | H3 | 180.0° | 179.9° |
| C7 | C3 | C4 | C13 | 0.1° | 0.0° |
| C7 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C4 | C13 | H4 | 180.0° | 180.0° |
| C3 | C4 | C13 | C6 | 1.8° | 0.0° |
| C3 | C4 | C13 | C21 | 177.7° | 180.0° |
| H3 | C3 | C4 | C13 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C13 | C6 | C21 | 179.6° | 179.9° |
| C4 | C13 | C6 | H6 | 177.9° | 180.0° |
| C4 | C13 | C21 | C10 | 137.2° | 40.0° |
| C4 | C13 | C21 | C27 | 39.2° | 140.3° |
| H4 | C4 | C13 | C6 | 178.1° | 179.9° |
| H4 | C4 | C13 | C21 | 2.3° | 0.0° |
| C6 | C13 | C21 | C10 | 43.3° | 140.0° |
| C6 | C13 | C21 | C27 | 140.4° | 39.8° |
| C21 | C13 | C6 | H6 | 2.6° | 0.0° |
| C13 | C21 | C10 | C12 | 173.0° | 179.7° |
| C13 | C21 | C10 | C27 | 176.5° | 179.7° |
| C13 | C21 | C10 | H10 | 7.0° | 0.2° |
| C13 | C21 | C27 | C14 | 173.3° | 180.0° |
| C13 | C21 | C27 | H27 | 6.6° | 0.1° |
| C10 | C12 | C29 | H12 | 180.0° | 179.8° |
| C12 | C10 | C21 | H10 | 180.0° | 179.5° |
| C12 | C10 | C21 | C27 | 3.6° | 0.6° |
| C10 | C12 | C29 | C14 | 2.6° | 0.3° |
| C10 | C12 | C29 | H29 | 177.3° | 179.7° |
| C29 | C12 | C10 | C21 | 0.7° | 0.6° |
| C29 | C12 | C10 | H10 | 179.3° | 180.0° |
| C12 | C29 | C14 | C27 | 3.0° | 0.0° |
| C12 | C29 | C14 | H29 | 180.0° | 180.0° |
| C12 | C29 | C14 | H14 | 177.0° | 180.0° |
| H12 | C12 | C10 | C21 | 179.3° | 179.7° |
| H12 | C12 | C10 | H10 | 0.7° | 0.2° |
| H12 | C12 | C29 | C14 | 177.3° | 179.9° |
| H12 | C12 | C29 | H29 | 2.7° | 0.0° |
| C10 | C21 | C27 | C14 | 3.2° | 0.3° |
| C10 | C21 | C27 | H27 | 176.8° | 179.8° |
| H10 | C10 | C21 | C27 | 176.4° | 180.0° |
| C21 | C27 | C14 | H27 | 180.0° | 179.9° |
| C21 | C27 | C14 | C29 | 0.1° | 0.0° |
| C21 | C27 | C14 | H14 | 179.9° | 180.0° |
| C27 | C14 | C29 | H14 | 180.0° | 180.0° |
| C27 | C14 | C29 | H29 | 177.0° | 180.0° |
| H27 | C27 | C14 | C29 | 179.9° | 179.9° |
| H27 | C27 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C29 | H29 | 3.0° | 0.1° |
