PRD_000628
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C52 | doub | 1.38Å | 1.41Å | Aromatic |
| C51 | C56 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | C44 | sing | 1.51Å | 1.52Å | |
| C52 | C53 | sing | 1.38Å | 1.39Å | Aromatic |
| C52 | H521 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | doub | 1.39Å | 1.42Å | Aromatic |
| C53 | H531 | sing | 1.08Å | 1.08Å | |
| C55 | C56 | doub | 1.38Å | 1.40Å | Aromatic |
| C55 | C54 | sing | 1.39Å | 1.41Å | Aromatic |
| C55 | H551 | sing | 1.08Å | 1.08Å | |
| C56 | H561 | sing | 1.08Å | 1.08Å | |
| C54 | C57 | sing | 1.48Å | 1.51Å | |
| C57 | N58 | sing | 1.38Å | 1.31Å | |
| C57 | N59 | doub | 1.30Å | 1.32Å | |
| N58 | H581 | sing | 0.97Å | 1.00Å | |
| N58 | H582 | sing | 0.97Å | 1.00Å | |
| N59 | H591 | sing | 0.97Å | 1.00Å | |
| C44 | C41 | sing | 1.53Å | 1.56Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C41 | N40 | sing | 1.47Å | 1.45Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| N40 | C35 | sing | 1.35Å | 1.36Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| C42 | O43 | doub | 1.21Å | 1.22Å | |
| C42 | N60 | sing | 1.35Å | 1.36Å | |
| N60 | C61 | sing | 1.47Å | 1.46Å | |
| N60 | C65 | sing | 1.47Å | 1.47Å | |
| C61 | C62 | sing | 1.53Å | 1.53Å | |
| C61 | H611 | sing | 1.09Å | 1.10Å | |
| C61 | H612 | sing | 1.09Å | 1.10Å | |
| C62 | C63 | sing | 1.53Å | 1.56Å | |
| C62 | H621 | sing | 1.09Å | 1.10Å | |
| C62 | H622 | sing | 1.09Å | 1.10Å | |
| C63 | C64 | sing | 1.53Å | 1.55Å | |
| C63 | H631 | sing | 1.09Å | 1.10Å | |
| C63 | H632 | sing | 1.09Å | 1.10Å | |
| C64 | C65 | sing | 1.53Å | 1.54Å | |
| C64 | H641 | sing | 1.09Å | 1.10Å | |
| C64 | H642 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| N23 | S20 | sing | 1.66Å | 1.64Å | |
| N23 | C30 | sing | 1.46Å | 1.44Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| S20 | O21 | doub | 1.42Å | 1.44Å | |
| S20 | O22 | doub | 1.42Å | 1.44Å | |
| S20 | C11 | sing | 1.76Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O11 | sing | 1.36Å | 1.42Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | C10 | sing | 1.51Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | 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 | |
| O11 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C35 | sing | 1.51Å | 1.51Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | O33 | doub | 1.21Å | 1.24Å | |
| C32 | O34 | sing | 1.34Å | 1.26Å | |
| O34 | H341 | sing | 0.97Å | 0.95Å | |
| C35 | O36 | doub | 1.21Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C52 | C51 | C56 | 119.2° | 120.3° |
| C52 | C51 | C44 | 119.7° | 119.8° |
| C51 | C52 | C53 | 120.1° | 120.1° |
| C51 | C52 | H521 | 119.9° | 120.0° |
| C56 | C51 | C44 | 121.1° | 119.8° |
| C51 | C56 | C55 | 120.0° | 120.1° |
| C51 | C56 | H561 | 120.0° | 120.0° |
| C51 | C44 | C41 | 107.9° | 109.5° |
| C51 | C44 | H441 | 110.0° | 109.5° |
| C51 | C44 | H442 | 110.0° | 109.5° |
| C53 | C52 | H521 | 119.9° | 120.0° |
| C52 | C53 | C54 | 122.1° | 119.9° |
| C52 | C53 | H531 | 119.0° | 120.1° |
| C54 | C53 | H531 | 118.9° | 120.0° |
| C53 | C54 | C55 | 116.4° | 119.7° |
| C53 | C54 | C57 | 121.7° | 120.1° |
| C56 | C55 | C54 | 122.1° | 119.9° |
| C56 | C55 | H551 | 118.9° | 120.0° |
| C55 | C56 | H561 | 120.0° | 119.9° |
| C54 | C55 | H551 | 119.0° | 120.1° |
| C55 | C54 | C57 | 121.9° | 120.1° |
| C54 | C57 | N58 | 121.5° | 120.0° |
| C54 | C57 | N59 | 121.6° | 120.0° |
| N58 | C57 | N59 | 117.0° | 120.0° |
| C57 | N58 | H581 | 120.0° | 120.0° |
| C57 | N58 | H582 | 120.0° | 120.0° |
| C57 | N59 | H591 | 112.0° | 120.0° |
| H581 | N58 | H582 | 120.0° | 120.0° |
| C41 | C44 | H441 | 110.0° | 109.4° |
| C41 | C44 | H442 | 110.0° | 109.5° |
| C44 | C41 | N40 | 109.4° | 109.5° |
| C44 | C41 | C42 | 109.5° | 109.5° |
| C44 | C41 | H411 | 107.9° | 109.5° |
| H441 | C44 | H442 | 108.9° | 109.5° |
| N40 | C41 | C42 | 104.1° | 109.5° |
| N40 | C41 | H411 | 113.0° | 109.5° |
| C41 | N40 | C35 | 124.1° | 120.0° |
| C41 | N40 | H401 | 117.9° | 120.0° |
| C42 | C41 | H411 | 112.9° | 109.5° |
| C41 | C42 | O43 | 117.4° | 120.0° |
| C41 | C42 | N60 | 120.3° | 120.0° |
| C35 | N40 | H401 | 118.0° | 120.1° |
| N40 | C35 | C30 | 114.2° | 120.0° |
| N40 | C35 | O36 | 125.2° | 120.0° |
| O43 | C42 | N60 | 122.3° | 120.0° |
| C42 | N60 | C61 | 119.4° | 120.6° |
| C42 | N60 | C65 | 120.8° | 120.7° |
| C61 | N60 | C65 | 118.5° | 118.7° |
| N60 | C61 | C62 | 108.8° | 108.8° |
| N60 | C61 | H611 | 109.7° | 109.6° |
| N60 | C61 | H612 | 109.7° | 109.6° |
| N60 | C65 | C64 | 107.7° | 109.0° |
| N60 | C65 | H651 | 110.1° | 109.6° |
| N60 | C65 | H652 | 110.1° | 109.6° |
| C62 | C61 | H611 | 109.7° | 109.6° |
| C62 | C61 | H612 | 109.7° | 109.6° |
| C61 | C62 | C63 | 109.2° | 109.3° |
| C61 | C62 | H621 | 109.6° | 109.5° |
| C61 | C62 | H622 | 109.5° | 109.5° |
| H611 | C61 | H612 | 109.3° | 109.7° |
| C63 | C62 | H621 | 109.6° | 109.5° |
| C63 | C62 | H622 | 109.6° | 109.5° |
| C62 | C63 | C64 | 109.0° | 109.5° |
| C62 | C63 | H631 | 109.7° | 109.5° |
| C62 | C63 | H632 | 109.6° | 109.4° |
| H621 | C62 | H622 | 109.4° | 109.5° |
| C64 | C63 | H631 | 109.6° | 109.5° |
| C64 | C63 | H632 | 109.6° | 109.5° |
| C63 | C64 | C65 | 109.7° | 109.4° |
| C63 | C64 | H641 | 109.4° | 109.5° |
| C63 | C64 | H642 | 109.4° | 109.5° |
| H631 | C63 | H632 | 109.3° | 109.5° |
| C65 | C64 | H641 | 109.4° | 109.6° |
| C65 | C64 | H642 | 109.4° | 109.4° |
| C64 | C65 | H651 | 110.1° | 109.6° |
| C64 | C65 | H652 | 110.1° | 109.4° |
| H641 | C64 | H642 | 109.5° | 109.5° |
| H651 | C65 | H652 | 108.9° | 109.7° |
| S20 | N23 | C30 | 120.7° | 120.0° |
| S20 | N23 | H231 | 105.9° | 120.0° |
| N23 | S20 | O21 | 103.8° | 106.4° |
| N23 | S20 | O22 | 107.0° | 106.4° |
| N23 | S20 | C11 | 105.6° | 107.2° |
| C30 | N23 | H231 | 105.9° | 120.0° |
| N23 | C30 | C31 | 106.9° | 109.5° |
| N23 | C30 | C35 | 114.0° | 109.4° |
| N23 | C30 | H301 | 108.1° | 109.5° |
| O21 | S20 | O22 | 113.2° | 123.2° |
| O21 | S20 | C11 | 117.1° | 106.4° |
| O22 | S20 | C11 | 109.2° | 106.4° |
| S20 | C11 | C12 | 120.0° | 120.0° |
| S20 | C11 | C16 | 121.6° | 120.0° |
| C12 | C11 | C16 | 118.4° | 120.1° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | C17 | 122.9° | 120.0° |
| C11 | C16 | C15 | 119.4° | 120.1° |
| C11 | C16 | C10 | 128.5° | 120.0° |
| C13 | C12 | C17 | 116.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C13 | C18 | 123.0° | 120.1° |
| C12 | C17 | H171 | 109.5° | 109.5° |
| C12 | C17 | H172 | 109.5° | 109.5° |
| C12 | C17 | H173 | 109.5° | 109.5° |
| C14 | C13 | C18 | 117.0° | 120.0° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C13 | C14 | O11 | 119.5° | 120.1° |
| C13 | C18 | H181 | 109.5° | 109.5° |
| C13 | C18 | H182 | 109.5° | 109.5° |
| C13 | C18 | H183 | 109.4° | 109.5° |
| C15 | C14 | O11 | 121.9° | 120.1° |
| C14 | C15 | C16 | 122.5° | 120.0° |
| C14 | C15 | H151 | 118.7° | 120.0° |
| C14 | O11 | C19 | 120.5° | 117.0° |
| C16 | C15 | H151 | 118.7° | 120.0° |
| C15 | C16 | C10 | 112.1° | 120.0° |
| C16 | C10 | H101 | 109.5° | 109.5° |
| C16 | C10 | H102 | 109.5° | 109.5° |
| C16 | C10 | H103 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| O11 | C19 | H191 | 109.5° | 109.5° |
| O11 | C19 | H192 | 109.5° | 109.5° |
| O11 | C19 | H193 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| C31 | C30 | C35 | 109.1° | 109.5° |
| C31 | C30 | H301 | 113.1° | 109.5° |
| C30 | C31 | C32 | 112.3° | 109.5° |
| C30 | C31 | H311 | 108.6° | 109.4° |
| C30 | C31 | H312 | 108.5° | 109.5° |
| C35 | C30 | H301 | 105.8° | 109.4° |
| C30 | C35 | O36 | 120.6° | 120.0° |
| C32 | C31 | H311 | 108.5° | 109.5° |
| C32 | C31 | H312 | 108.6° | 109.5° |
| C31 | C32 | O33 | 115.8° | 120.0° |
| C31 | C32 | O34 | 120.6° | 120.0° |
| H311 | C31 | H312 | 110.4° | 109.4° |
| O33 | C32 | O34 | 123.6° | 120.0° |
| C32 | O34 | H341 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C52 | C51 | C56 | C44 | 179.6° | 179.7° |
| C51 | C52 | C53 | H521 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 1.8° | 0.1° |
| C51 | C52 | C53 | H531 | 178.2° | 180.0° |
| C52 | C51 | C56 | C55 | 1.0° | 0.0° |
| C52 | C51 | C56 | H561 | 179.0° | 180.0° |
| C52 | C51 | C44 | C41 | 93.1° | 90.0° |
| C52 | C51 | C44 | H441 | 26.9° | 150.0° |
| C52 | C51 | C44 | H442 | 146.9° | 30.0° |
| C56 | C51 | C52 | C53 | 1.9° | 0.1° |
| C56 | C51 | C52 | H521 | 178.1° | 180.0° |
| C51 | C56 | C55 | H561 | 180.0° | 180.0° |
| C51 | C56 | C55 | C54 | 0.1° | 0.0° |
| C51 | C56 | C55 | H551 | 179.9° | 180.0° |
| C56 | C51 | C44 | C41 | 87.2° | 90.3° |
| C56 | C51 | C44 | H441 | 152.7° | 29.7° |
| C56 | C51 | C44 | H442 | 32.8° | 149.7° |
| C44 | C51 | C52 | C53 | 178.5° | 179.7° |
| C44 | C51 | C52 | H521 | 1.5° | 0.3° |
| C44 | C51 | C56 | C55 | 179.3° | 179.7° |
| C44 | C51 | C56 | H561 | 0.7° | 0.3° |
| C51 | C44 | C41 | H441 | 120.0° | 120.0° |
| C51 | C44 | C41 | H442 | 120.0° | 120.0° |
| C51 | C44 | H441 | H442 | 120.6° | 120.0° |
| C51 | C44 | C41 | N40 | 71.9° | 65.3° |
| C51 | C44 | C41 | C42 | 174.6° | 174.7° |
| C51 | C44 | C41 | H411 | 51.4° | 54.7° |
| C52 | C53 | C54 | H531 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.9° | 0.1° |
| C52 | C53 | C54 | C57 | 179.3° | 180.0° |
| H521 | C52 | C53 | C54 | 178.2° | 180.0° |
| H521 | C52 | C53 | H531 | 1.8° | 0.1° |
| C53 | C54 | C55 | C56 | 0.0° | 0.0° |
| C53 | C54 | C55 | C57 | 179.8° | 179.9° |
| C53 | C54 | C55 | H551 | 180.0° | 180.0° |
| C53 | C54 | C57 | N58 | 25.5° | 180.0° |
| C53 | C54 | C57 | N59 | 155.5° | 0.0° |
| H531 | C53 | C54 | C55 | 179.1° | 180.0° |
| H531 | C53 | C54 | C57 | 0.6° | 0.0° |
| C56 | C55 | C54 | H551 | 180.0° | 180.0° |
| C56 | C55 | C54 | C57 | 179.8° | 180.0° |
| C54 | C55 | C56 | H561 | 179.9° | 180.0° |
| C55 | C54 | C57 | N58 | 154.3° | 0.0° |
| C55 | C54 | C57 | N59 | 24.7° | 180.0° |
| H551 | C55 | C56 | H561 | 0.1° | 0.0° |
| H551 | C55 | C54 | C57 | 0.2° | 0.0° |
| C54 | C57 | N58 | N59 | 179.0° | 180.0° |
| C54 | C57 | N58 | H581 | 179.0° | 0.0° |
| C54 | C57 | N58 | H582 | 0.9° | 180.0° |
| C54 | C57 | N59 | H591 | 179.0° | 180.0° |
| C57 | N58 | H581 | H582 | 180.0° | 180.0° |
| N58 | C57 | N59 | H591 | 0.0° | 0.0° |
| N59 | C57 | N58 | H581 | 0.0° | 180.0° |
| N59 | C57 | N58 | H582 | 180.0° | 0.0° |
| C41 | C44 | H441 | H442 | 120.6° | 120.0° |
| C44 | C41 | N40 | C42 | 116.9° | 120.0° |
| C44 | C41 | N40 | H411 | 120.2° | 120.0° |
| C44 | C41 | C42 | H411 | 120.2° | 120.0° |
| C44 | C41 | N40 | C35 | 112.2° | 155.0° |
| C44 | C41 | N40 | H401 | 67.8° | 25.0° |
| C44 | C41 | C42 | O43 | 27.8° | 98.1° |
| C44 | C41 | C42 | N60 | 152.7° | 82.0° |
| H441 | C44 | C41 | N40 | 48.1° | 54.7° |
| H441 | C44 | C41 | C42 | 65.3° | 65.3° |
| H441 | C44 | C41 | H411 | 171.4° | 174.7° |
| H442 | C44 | C41 | N40 | 168.1° | 174.6° |
| H442 | C44 | C41 | C42 | 54.6° | 54.7° |
| H442 | C44 | C41 | H411 | 68.6° | 65.3° |
| N40 | C41 | C42 | H411 | 122.9° | 120.0° |
| C41 | N40 | C35 | H401 | 180.0° | 179.9° |
| N40 | C41 | C42 | O43 | 89.0° | 21.9° |
| N40 | C41 | C42 | N60 | 90.5° | 158.1° |
| C41 | N40 | C35 | C30 | 177.7° | 180.0° |
| C41 | N40 | C35 | O36 | 2.8° | 0.0° |
| C42 | C41 | N40 | C35 | 130.8° | 85.0° |
| C42 | C41 | N40 | H401 | 49.2° | 94.9° |
| C41 | C42 | O43 | N60 | 179.5° | 180.0° |
| C41 | C42 | N60 | C61 | 176.2° | 176.2° |
| C41 | C42 | N60 | C65 | 9.2° | 3.5° |
| H411 | C41 | N40 | C35 | 8.0° | 35.0° |
| H411 | C41 | N40 | H401 | 172.0° | 145.1° |
| H411 | C41 | C42 | O43 | 148.0° | 141.9° |
| H411 | C41 | C42 | N60 | 32.5° | 38.0° |
| N40 | C35 | C30 | N23 | 170.8° | 180.0° |
| N40 | C35 | C30 | C31 | 69.8° | 60.0° |
| N40 | C35 | C30 | O36 | 179.5° | 180.0° |
| N40 | C35 | C30 | H301 | 52.1° | 60.0° |
| H401 | N40 | C35 | C30 | 2.3° | 0.1° |
| H401 | N40 | C35 | O36 | 177.2° | 179.9° |
| O43 | C42 | N60 | C61 | 3.3° | 3.8° |
| O43 | C42 | N60 | C65 | 170.3° | 176.5° |
| C42 | N60 | C61 | C65 | 167.3° | 179.7° |
| C42 | N60 | C61 | C62 | 110.3° | 126.3° |
| C42 | N60 | C61 | H611 | 9.7° | 113.9° |
| C42 | N60 | C61 | H612 | 129.7° | 6.6° |
| C42 | N60 | C65 | C64 | 110.7° | 126.4° |
| C42 | N60 | C65 | H651 | 129.3° | 6.5° |
| C42 | N60 | C65 | H652 | 9.3° | 113.9° |
| N60 | C61 | C62 | H611 | 120.0° | 119.8° |
| N60 | C61 | C62 | H612 | 120.0° | 119.8° |
| N60 | C61 | H611 | H612 | 120.3° | 120.4° |
| N60 | C61 | C62 | C63 | 55.4° | 54.7° |
| N60 | C61 | C62 | H621 | 64.6° | 174.6° |
| N60 | C61 | C62 | H622 | 175.4° | 65.3° |
| C61 | N60 | C65 | C64 | 56.4° | 53.3° |
| C61 | N60 | C65 | H651 | 63.6° | 173.2° |
| C61 | N60 | C65 | H652 | 176.4° | 66.5° |
| C65 | N60 | C61 | C62 | 56.9° | 53.3° |
| C65 | N60 | C61 | H611 | 176.9° | 66.5° |
| C65 | N60 | C61 | H612 | 63.0° | 173.1° |
| N60 | C65 | C64 | C63 | 55.5° | 54.4° |
| N60 | C65 | C64 | H651 | 120.0° | 119.9° |
| N60 | C65 | C64 | H652 | 120.0° | 119.8° |
| N60 | C65 | C64 | H641 | 64.5° | 174.4° |
| N60 | C65 | C64 | H642 | 175.5° | 65.5° |
| N60 | C65 | H651 | H652 | 120.7° | 120.3° |
| C62 | C61 | H611 | H612 | 120.3° | 120.3° |
| C61 | C62 | C63 | H621 | 120.0° | 119.9° |
| C61 | C62 | C63 | H622 | 120.0° | 120.0° |
| C61 | C62 | H621 | H622 | 120.1° | 120.2° |
| C61 | C62 | C63 | C64 | 59.8° | 61.4° |
| C61 | C62 | C63 | H631 | 179.9° | 58.6° |
| C61 | C62 | C63 | H632 | 60.1° | 178.6° |
| H611 | C61 | C62 | C63 | 175.4° | 65.1° |
| H611 | C61 | C62 | H621 | 55.4° | 54.8° |
| H611 | C61 | C62 | H622 | 64.6° | 174.9° |
| H612 | C61 | C62 | C63 | 64.6° | 174.5° |
| H612 | C61 | C62 | H621 | 175.4° | 65.6° |
| H612 | C61 | C62 | H622 | 55.4° | 54.5° |
| C63 | C62 | H621 | H622 | 120.1° | 120.0° |
| C62 | C63 | C64 | H631 | 120.0° | 120.0° |
| C62 | C63 | C64 | H632 | 120.0° | 120.0° |
| C62 | C63 | H631 | H632 | 120.2° | 120.0° |
| C62 | C63 | C64 | C65 | 60.2° | 61.3° |
| C62 | C63 | C64 | H641 | 59.8° | 178.6° |
| C62 | C63 | C64 | H642 | 179.8° | 58.6° |
| H621 | C62 | C63 | C64 | 60.2° | 178.7° |
| H621 | C62 | C63 | H631 | 59.8° | 61.3° |
| H621 | C62 | C63 | H632 | 179.8° | 58.7° |
| H622 | C62 | C63 | C64 | 179.8° | 58.6° |
| H622 | C62 | C63 | H631 | 60.2° | 178.6° |
| H622 | C62 | C63 | H632 | 59.8° | 61.4° |
| C64 | C63 | H631 | H632 | 120.2° | 120.0° |
| C63 | C64 | C65 | H641 | 120.0° | 120.0° |
| C63 | C64 | C65 | H642 | 120.0° | 120.0° |
| C63 | C64 | H641 | H642 | 119.9° | 120.0° |
| C63 | C64 | C65 | H651 | 64.5° | 174.3° |
| C63 | C64 | C65 | H652 | 175.5° | 65.4° |
| H631 | C63 | C64 | C65 | 179.8° | 58.8° |
| H631 | C63 | C64 | H641 | 60.2° | 61.3° |
| H631 | C63 | C64 | H642 | 59.8° | 178.7° |
| H632 | C63 | C64 | C65 | 59.8° | 178.8° |
| H632 | C63 | C64 | H641 | 179.8° | 58.7° |
| H632 | C63 | C64 | H642 | 60.2° | 61.3° |
| C65 | C64 | H641 | H642 | 119.9° | 120.0° |
| C64 | C65 | H651 | H652 | 120.7° | 120.1° |
| H641 | C64 | C65 | H651 | 175.5° | 65.7° |
| H641 | C64 | C65 | H652 | 55.5° | 54.6° |
| H642 | C64 | C65 | H651 | 55.5° | 54.4° |
| H642 | C64 | C65 | H652 | 64.5° | 174.6° |
| S20 | N23 | C30 | H231 | 120.0° | 179.9° |
| N23 | S20 | O21 | O22 | 115.6° | 123.0° |
| N23 | S20 | O21 | C11 | 115.9° | 114.1° |
| N23 | S20 | O22 | C11 | 113.8° | 114.1° |
| N23 | S20 | C11 | C12 | 118.8° | 94.6° |
| N23 | S20 | C11 | C16 | 59.3° | 85.6° |
| S20 | N23 | C30 | C31 | 104.6° | 140.5° |
| S20 | N23 | C30 | C35 | 134.7° | 99.5° |
| S20 | N23 | C30 | H301 | 17.4° | 20.5° |
| C30 | N23 | S20 | O21 | 45.1° | 179.1° |
| C30 | N23 | S20 | O22 | 165.0° | 46.1° |
| C30 | N23 | S20 | C11 | 78.7° | 67.4° |
| N23 | C30 | C31 | C35 | 123.8° | 120.0° |
| N23 | C30 | C31 | H301 | 118.8° | 120.1° |
| N23 | C30 | C35 | H301 | 118.6° | 120.0° |
| N23 | C30 | C31 | C32 | 150.1° | 66.1° |
| N23 | C30 | C31 | H311 | 30.1° | 53.9° |
| N23 | C30 | C31 | H312 | 89.9° | 173.8° |
| N23 | C30 | C35 | O36 | 8.8° | 0.0° |
| H231 | N23 | S20 | O21 | 74.9° | 0.8° |
| H231 | N23 | S20 | O22 | 45.1° | 133.8° |
| H231 | N23 | S20 | C11 | 161.3° | 112.7° |
| H231 | N23 | C30 | C31 | 15.4° | 39.4° |
| H231 | N23 | C30 | C35 | 105.3° | 80.6° |
| H231 | N23 | C30 | H301 | 137.4° | 159.4° |
| O21 | S20 | O22 | C11 | 132.4° | 122.9° |
| O21 | S20 | C11 | C12 | 3.9° | 18.9° |
| O21 | S20 | C11 | C16 | 174.2° | 160.9° |
| O22 | S20 | C11 | C12 | 126.5° | 151.8° |
| O22 | S20 | C11 | C16 | 55.4° | 27.9° |
| S20 | C11 | C12 | C16 | 178.2° | 179.8° |
| S20 | C11 | C12 | C13 | 179.1° | 180.0° |
| S20 | C11 | C12 | C17 | 1.5° | 0.0° |
| S20 | C11 | C16 | C15 | 178.5° | 179.7° |
| S20 | C11 | C16 | C10 | 1.7° | 0.0° |
| C11 | C12 | C13 | C17 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | C18 | 179.6° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C12 | C11 | C16 | C10 | 179.9° | 179.7° |
| C11 | C12 | C17 | H171 | 90.3° | 90.0° |
| C11 | C12 | C17 | H172 | 149.7° | 150.1° |
| C11 | C12 | C17 | H173 | 29.7° | 30.0° |
| C16 | C11 | C12 | C13 | 0.9° | 0.2° |
| C16 | C11 | C12 | C17 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.5° | 0.6° |
| C11 | C16 | C15 | C10 | 179.8° | 179.7° |
| C11 | C16 | C15 | H151 | 179.4° | 179.7° |
| C11 | C16 | C10 | H101 | 89.8° | 80.1° |
| C11 | C16 | C10 | H102 | 150.1° | 159.9° |
| C11 | C16 | C10 | H103 | 30.1° | 39.9° |
| C12 | C13 | C14 | C18 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | O11 | 179.6° | 180.0° |
| C13 | C12 | C17 | H171 | 90.2° | 90.0° |
| C13 | C12 | C17 | H172 | 29.7° | 29.9° |
| C13 | C12 | C17 | H173 | 149.7° | 150.0° |
| C12 | C13 | C18 | H181 | 89.9° | 90.0° |
| C12 | C13 | C18 | H182 | 150.0° | 150.0° |
| C12 | C13 | C18 | H183 | 30.1° | 29.9° |
| C17 | C12 | C13 | C14 | 179.9° | 180.0° |
| C17 | C12 | C13 | C18 | 0.2° | 0.0° |
| C12 | C17 | H171 | H172 | 120.0° | 120.0° |
| C12 | C17 | H171 | H173 | 120.0° | 120.0° |
| C12 | C17 | H172 | H173 | 120.0° | 120.0° |
| C13 | C14 | C15 | O11 | 179.2° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | C15 | H151 | 179.0° | 180.0° |
| C14 | C13 | C18 | H181 | 90.0° | 90.1° |
| C14 | C13 | C18 | H182 | 30.1° | 30.0° |
| C14 | C13 | C18 | H183 | 150.0° | 150.0° |
| C13 | C14 | O11 | C19 | 175.7° | 180.0° |
| C18 | C13 | C14 | C15 | 179.5° | 179.9° |
| C18 | C13 | C14 | O11 | 0.3° | 0.0° |
| C13 | C18 | H181 | H182 | 120.0° | 120.0° |
| C13 | C18 | H181 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.1° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C14 | C15 | C16 | C10 | 179.2° | 179.7° |
| C15 | C14 | O11 | C19 | 3.5° | 0.1° |
| O11 | C14 | C15 | C16 | 179.9° | 179.7° |
| O11 | C14 | C15 | H151 | 0.2° | 0.1° |
| C14 | O11 | C19 | H191 | 180.0° | 59.9° |
| C14 | O11 | C19 | H192 | 60.0° | 60.0° |
| C14 | O11 | C19 | H193 | 60.0° | 180.0° |
| C15 | C16 | C10 | H101 | 89.9° | 99.6° |
| C15 | C16 | C10 | H102 | 30.1° | 20.4° |
| C15 | C16 | C10 | H103 | 150.1° | 140.4° |
| H151 | C15 | C16 | C10 | 0.8° | 0.0° |
| C16 | C10 | H101 | H102 | 120.0° | 120.0° |
| C16 | C10 | H101 | H103 | 120.0° | 120.0° |
| C16 | C10 | H102 | H103 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| O11 | C19 | H191 | H192 | 120.0° | 120.0° |
| O11 | C19 | H191 | H193 | 120.0° | 120.0° |
| O11 | C19 | H192 | H193 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| C31 | C30 | C35 | H301 | 121.9° | 120.0° |
| C30 | C31 | C32 | H311 | 120.0° | 120.0° |
| C30 | C31 | C32 | H312 | 120.0° | 120.1° |
| C30 | C31 | H311 | H312 | 118.8° | 120.0° |
| C30 | C31 | C32 | O33 | 177.9° | 4.5° |
| C30 | C31 | C32 | O34 | 0.1° | 175.5° |
| C31 | C30 | C35 | O36 | 110.6° | 120.0° |
| C35 | C30 | C31 | C32 | 86.2° | 173.9° |
| C35 | C30 | C31 | H311 | 153.8° | 66.1° |
| C35 | C30 | C31 | H312 | 33.8° | 53.8° |
| H301 | C30 | C31 | C32 | 31.3° | 53.9° |
| H301 | C30 | C31 | H311 | 88.7° | 173.9° |
| H301 | C30 | C31 | H312 | 151.3° | 66.1° |
| H301 | C30 | C35 | O36 | 127.4° | 120.0° |
| C32 | C31 | H311 | H312 | 118.9° | 120.0° |
| C31 | C32 | O33 | O34 | 178.0° | 180.0° |
| C31 | C32 | O34 | H341 | 177.9° | 180.0° |
| H311 | C31 | C32 | O33 | 57.9° | 115.5° |
| H311 | C31 | C32 | O34 | 120.1° | 64.5° |
| H312 | C31 | C32 | O33 | 62.1° | 124.6° |
| H312 | C31 | C32 | O34 | 119.9° | 55.4° |
| O33 | C32 | O34 | H341 | 0.0° | 0.0° |
