PRD_002472
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | C07 | sing | 1.51Å | 1.52Å | |
| C24 | C17 | sing | 1.51Å | 1.55Å | |
| C07 | C04 | sing | 1.53Å | 1.55Å | |
| C17 | C15 | sing | 1.53Å | 1.55Å | |
| O14 | C06 | doub | 1.21Å | 1.19Å | |
| C04 | C06 | sing | 1.51Å | 1.54Å | |
| C04 | N02 | sing | 1.46Å | 1.44Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| C06 | N13 | sing | 1.35Å | 1.47Å | |
| N02 | C01 | sing | 1.35Å | 1.46Å | |
| N13 | C15 | sing | 1.46Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | trip | 1.17Å | 1.19Å | |
| C01 | C05 | sing | 1.51Å | 1.52Å | |
| C01 | O03 | doub | 1.21Å | 1.19Å | |
| C08 | C05 | sing | 1.53Å | 1.53Å | |
| C16 | N18 | sing | 1.35Å | 1.49Å | |
| C16 | O19 | doub | 1.21Å | 1.17Å | |
| N18 | C20 | sing | 1.46Å | 1.48Å | |
| C29 | C27 | sing | 1.51Å | 1.54Å | |
| C20 | C27 | sing | 1.51Å | 1.56Å | |
| C20 | C28 | sing | 1.53Å | 1.52Å | |
| C31 | C28 | sing | 1.53Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C27 | O30 | doub | 1.21Å | 1.18Å | |
| C32 | N33 | sing | 1.47Å | 1.45Å | |
| N33 | C34 | sing | 1.35Å | 1.45Å | |
| N35 | C34 | sing | 1.35Å | 1.46Å | |
| C34 | O36 | doub | 1.22Å | 1.17Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.05Å | 1.06Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N35 | H352 | sing | 0.97Å | 1.00Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C26 | 119.2° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C22 | C21 | H211 | 120.4° | 120.0° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C21 | C26 | C25 | 120.3° | 120.0° |
| C26 | C21 | H211 | 120.4° | 120.0° |
| C21 | C26 | H261 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 119.5° | 120.0° |
| C26 | C25 | C24 | 120.6° | 120.0° |
| C25 | C26 | H261 | 119.9° | 120.0° |
| C26 | C25 | H251 | 119.7° | 120.0° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C38 | C37 | C42 | 119.9° | 120.0° |
| C38 | C37 | H371 | 120.1° | 120.0° |
| C37 | C38 | H381 | 120.0° | 120.0° |
| C38 | C39 | C40 | 120.1° | 120.0° |
| C39 | C38 | H381 | 120.0° | 120.0° |
| C38 | C39 | H391 | 119.9° | 120.1° |
| C37 | C42 | C41 | 120.1° | 120.0° |
| C42 | C37 | H371 | 120.0° | 120.0° |
| C37 | C42 | H421 | 119.9° | 120.0° |
| C39 | C40 | C41 | 119.7° | 120.0° |
| C39 | C40 | C07 | 120.5° | 120.0° |
| C40 | C39 | H391 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.0° | 120.0° |
| C23 | C24 | C17 | 120.4° | 120.0° |
| C24 | C23 | H231 | 119.5° | 120.0° |
| C25 | C24 | C17 | 120.7° | 120.0° |
| C24 | C25 | H251 | 119.7° | 120.0° |
| C42 | C41 | C40 | 120.2° | 120.0° |
| C42 | C41 | H411 | 119.9° | 120.0° |
| C41 | C42 | H421 | 120.0° | 120.0° |
| C41 | C40 | C07 | 119.7° | 120.0° |
| C40 | C41 | H411 | 119.9° | 120.0° |
| C40 | C07 | C04 | 116.4° | 109.5° |
| C40 | C07 | H072 | 107.7° | 109.4° |
| C40 | C07 | H071 | 107.7° | 109.5° |
| C24 | C17 | C15 | 113.2° | 109.4° |
| C24 | C17 | H172 | 108.6° | 109.5° |
| C24 | C17 | H171 | 108.5° | 109.5° |
| C07 | C04 | C06 | 97.7° | 109.5° |
| C07 | C04 | N02 | 114.2° | 109.5° |
| C07 | C04 | H041 | 109.1° | 109.4° |
| C04 | C07 | H072 | 107.7° | 109.5° |
| C04 | C07 | H071 | 107.7° | 109.5° |
| C17 | C15 | N13 | 107.2° | 109.5° |
| C17 | C15 | C16 | 112.5° | 109.4° |
| C17 | C15 | H151 | 106.4° | 109.5° |
| C15 | C17 | H172 | 108.5° | 109.5° |
| C15 | C17 | H171 | 108.5° | 109.5° |
| O14 | C06 | C04 | 118.5° | 120.0° |
| O14 | C06 | N13 | 120.7° | 120.0° |
| C06 | C04 | N02 | 115.2° | 109.5° |
| C04 | C06 | N13 | 120.7° | 120.0° |
| C06 | C04 | H041 | 109.2° | 109.5° |
| C04 | N02 | C01 | 114.1° | 120.0° |
| N02 | C04 | H041 | 110.7° | 109.5° |
| C04 | N02 | H021 | 122.9° | 120.1° |
| O09 | C10 | C11 | 109.8° | 109.5° |
| C10 | O09 | C08 | 113.5° | 114.0° |
| O09 | C10 | H102 | 109.4° | 109.5° |
| O09 | C10 | H101 | 109.4° | 109.5° |
| C10 | C11 | C12 | 179.4° | 180.0° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C11 | C10 | H101 | 109.4° | 109.5° |
| C06 | N13 | C15 | 122.0° | 120.0° |
| C06 | N13 | H131 | 119.0° | 120.0° |
| N02 | C01 | C05 | 121.7° | 120.0° |
| N02 | C01 | O03 | 120.8° | 120.0° |
| C01 | N02 | H021 | 122.9° | 120.0° |
| N13 | C15 | C16 | 116.2° | 109.5° |
| N13 | C15 | H151 | 107.3° | 109.5° |
| C15 | N13 | H131 | 119.0° | 120.0° |
| C15 | C16 | N18 | 119.8° | 120.0° |
| C15 | C16 | O19 | 113.4° | 120.0° |
| C16 | C15 | H151 | 106.7° | 109.5° |
| O09 | C08 | C05 | 111.7° | 109.5° |
| O09 | C08 | H082 | 108.9° | 109.5° |
| O09 | C08 | H081 | 108.9° | 109.5° |
| C11 | C12 | H121 | 180.0° | 179.9° |
| C05 | C01 | O03 | 117.5° | 120.0° |
| C01 | C05 | C08 | 104.2° | 109.5° |
| C01 | C05 | H051 | 110.8° | 109.5° |
| C01 | C05 | H052 | 110.8° | 109.5° |
| C08 | C05 | H051 | 110.7° | 109.5° |
| C08 | C05 | H052 | 110.8° | 109.4° |
| C05 | C08 | H082 | 108.9° | 109.5° |
| C05 | C08 | H081 | 108.9° | 109.4° |
| N18 | C16 | O19 | 126.7° | 120.0° |
| C16 | N18 | C20 | 125.7° | 120.0° |
| C16 | N18 | H181 | 117.2° | 120.0° |
| N18 | C20 | C27 | 106.2° | 109.5° |
| N18 | C20 | C28 | 106.5° | 109.5° |
| N18 | C20 | H201 | 107.5° | 109.5° |
| C20 | N18 | H181 | 117.2° | 120.0° |
| C29 | C27 | C20 | 120.9° | 120.0° |
| C29 | C27 | O30 | 117.3° | 120.0° |
| C27 | C29 | H1 | 109.5° | 109.5° |
| C27 | C29 | H2 | 109.4° | 109.4° |
| C27 | C29 | H3 | 109.5° | 109.4° |
| C27 | C20 | C28 | 122.3° | 109.5° |
| C20 | C27 | O30 | 121.6° | 120.0° |
| C27 | C20 | H201 | 106.6° | 109.4° |
| C20 | C28 | C31 | 103.3° | 109.5° |
| C28 | C20 | H201 | 107.0° | 109.5° |
| C20 | C28 | H281 | 111.0° | 109.4° |
| C20 | C28 | H282 | 111.0° | 109.5° |
| C28 | C31 | C32 | 107.1° | 109.5° |
| C31 | C28 | H281 | 111.0° | 109.5° |
| C31 | C28 | H282 | 111.0° | 109.5° |
| C28 | C31 | H311 | 110.1° | 109.5° |
| C28 | C31 | H312 | 110.0° | 109.5° |
| C31 | C32 | N33 | 107.7° | 109.5° |
| C32 | C31 | H311 | 110.1° | 109.4° |
| C32 | C31 | H312 | 110.1° | 109.5° |
| C31 | C32 | H322 | 109.9° | 109.5° |
| C31 | C32 | H321 | 109.9° | 109.5° |
| C32 | N33 | C34 | 119.5° | 120.0° |
| N33 | C32 | H322 | 109.9° | 109.5° |
| N33 | C32 | H321 | 109.9° | 109.5° |
| C32 | N33 | H331 | 120.3° | 120.0° |
| N33 | C34 | N35 | 121.3° | 120.0° |
| N33 | C34 | O36 | 119.2° | 120.0° |
| C34 | N33 | H331 | 120.2° | 120.0° |
| N35 | C34 | O36 | 119.5° | 120.0° |
| C34 | N35 | H352 | 120.0° | 120.0° |
| C34 | N35 | H351 | 120.0° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H1 | C29 | H2 | 109.5° | 109.5° |
| H1 | C29 | H3 | 109.5° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.4° |
| H352 | N35 | H351 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C26 | H211 | 180.0° | 179.6° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C21 | C26 | C25 | 0.0° | 0.4° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | H261 | 179.9° | 179.7° |
| C21 | C22 | C23 | H231 | 179.6° | 180.0° |
| C26 | C21 | C22 | C23 | 0.0° | 0.4° |
| C21 | C26 | C25 | H261 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.4° | 0.1° |
| C26 | C21 | C22 | H221 | 179.9° | 179.7° |
| C21 | C26 | C25 | H251 | 179.6° | 179.9° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.3° |
| C22 | C23 | C24 | C17 | 179.6° | 180.0° |
| C23 | C22 | C21 | H211 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.3° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C17 | 179.6° | 180.0° |
| C25 | C26 | C21 | H211 | 180.0° | 180.0° |
| C37 | C38 | C39 | H381 | 180.0° | 179.7° |
| C38 | C37 | C42 | H371 | 180.0° | 179.8° |
| C37 | C38 | C39 | C40 | 0.8° | 0.0° |
| C38 | C37 | C42 | C41 | 0.0° | 0.5° |
| C37 | C38 | C39 | H391 | 179.2° | 180.0° |
| C38 | C37 | C42 | H421 | 180.0° | 179.9° |
| C39 | C38 | C37 | C42 | 0.5° | 0.3° |
| C38 | C39 | C40 | H391 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.8° | 0.0° |
| C38 | C39 | C40 | C07 | 178.6° | 179.7° |
| C39 | C38 | C37 | H371 | 179.5° | 180.0° |
| C37 | C42 | C41 | H421 | 180.0° | 179.5° |
| C37 | C42 | C41 | C40 | 0.0° | 0.5° |
| C42 | C37 | C38 | H381 | 179.5° | 180.0° |
| C37 | C42 | C41 | H411 | 180.0° | 179.5° |
| C39 | C40 | C41 | C42 | 0.3° | 0.3° |
| C39 | C40 | C41 | C07 | 179.4° | 179.7° |
| C39 | C40 | C07 | C04 | 107.6° | 89.7° |
| C39 | C40 | C07 | H072 | 13.4° | 30.3° |
| C39 | C40 | C07 | H071 | 131.4° | 150.3° |
| C40 | C39 | C38 | H381 | 179.2° | 179.7° |
| C39 | C40 | C41 | H411 | 179.6° | 179.7° |
| C23 | C24 | C25 | C17 | 178.8° | 179.7° |
| C23 | C24 | C17 | C15 | 75.2° | 90.0° |
| C23 | C24 | C17 | H172 | 45.4° | 150.0° |
| C23 | C24 | C17 | H171 | 164.3° | 30.0° |
| C24 | C23 | C22 | H221 | 179.5° | 179.9° |
| C23 | C24 | C25 | H251 | 179.2° | 179.7° |
| C25 | C24 | C17 | C15 | 103.6° | 90.3° |
| C25 | C24 | C17 | H172 | 135.9° | 29.7° |
| C25 | C24 | C17 | H171 | 17.0° | 149.7° |
| C24 | C25 | C26 | H261 | 179.6° | 180.0° |
| C25 | C24 | C23 | H231 | 179.2° | 179.7° |
| C42 | C41 | C40 | H411 | 180.0° | 180.0° |
| C42 | C41 | C40 | C07 | 179.0° | 180.0° |
| C41 | C42 | C37 | H371 | 180.0° | 179.8° |
| C41 | C40 | C07 | C04 | 71.7° | 90.0° |
| C41 | C40 | C07 | H072 | 167.3° | 150.0° |
| C41 | C40 | C07 | H071 | 49.3° | 30.0° |
| C41 | C40 | C39 | H391 | 179.3° | 180.0° |
| C40 | C41 | C42 | H421 | 180.0° | 179.9° |
| C40 | C07 | C04 | H072 | 121.0° | 119.9° |
| C40 | C07 | C04 | H071 | 121.0° | 120.1° |
| C40 | C07 | C04 | C06 | 176.9° | 175.0° |
| C40 | C07 | C04 | N02 | 61.0° | 65.0° |
| C40 | C07 | C04 | H041 | 63.4° | 55.0° |
| C40 | C07 | H072 | H071 | 116.9° | 120.0° |
| C07 | C40 | C39 | H391 | 1.4° | 0.3° |
| C07 | C40 | C41 | H411 | 1.0° | 0.0° |
| C24 | C17 | C15 | H172 | 120.6° | 120.0° |
| C24 | C17 | C15 | H171 | 120.5° | 120.0° |
| C24 | C17 | C15 | N13 | 52.2° | 65.0° |
| C24 | C17 | C15 | C16 | 178.8° | 175.0° |
| C24 | C17 | C15 | H151 | 62.3° | 55.0° |
| C24 | C17 | H172 | H171 | 118.3° | 120.0° |
| C17 | C24 | C23 | H231 | 0.4° | 0.0° |
| C17 | C24 | C25 | H251 | 0.4° | 0.0° |
| C07 | C04 | C06 | O14 | 86.5° | 120.0° |
| C07 | C04 | C06 | N02 | 121.4° | 120.0° |
| C07 | C04 | C06 | H041 | 113.4° | 120.0° |
| C07 | C04 | N02 | H041 | 123.6° | 120.0° |
| C07 | C04 | C06 | N13 | 89.8° | 60.0° |
| C07 | C04 | N02 | C01 | 139.9° | 85.1° |
| C04 | C07 | H072 | H071 | 116.9° | 120.0° |
| C07 | C04 | N02 | H021 | 40.1° | 95.1° |
| C17 | C15 | N13 | C06 | 119.6° | 85.0° |
| C17 | C15 | N13 | C16 | 126.8° | 120.0° |
| C17 | C15 | N13 | H151 | 113.9° | 120.0° |
| C17 | C15 | C16 | H151 | 116.3° | 120.0° |
| C17 | C15 | C16 | N18 | 52.2° | 60.0° |
| C17 | C15 | C16 | O19 | 130.7° | 120.0° |
| C15 | C17 | H172 | H171 | 118.3° | 120.0° |
| C17 | C15 | N13 | H131 | 60.3° | 95.0° |
| O14 | C06 | C04 | N13 | 176.2° | 180.0° |
| O14 | C06 | C04 | N02 | 34.9° | 0.1° |
| O14 | C06 | N13 | C15 | 1.2° | 0.0° |
| O14 | C06 | C04 | H041 | 160.2° | 120.0° |
| O14 | C06 | N13 | H131 | 178.8° | 180.0° |
| C06 | C04 | N02 | H041 | 124.5° | 120.0° |
| C06 | C04 | N02 | C01 | 108.1° | 155.0° |
| C04 | C06 | N13 | C15 | 174.9° | 180.0° |
| C06 | C04 | C07 | H072 | 62.1° | 65.0° |
| C06 | C04 | C07 | H071 | 55.9° | 55.0° |
| C06 | C04 | N02 | H021 | 71.9° | 24.9° |
| C04 | C06 | N13 | H131 | 5.0° | 0.0° |
| N02 | C04 | C06 | N13 | 148.8° | 179.9° |
| C04 | N02 | C01 | H021 | 180.0° | 179.9° |
| C04 | N02 | C01 | C05 | 178.9° | 180.0° |
| C04 | N02 | C01 | O03 | 0.3° | 0.1° |
| N02 | C04 | C07 | H072 | 60.0° | 54.9° |
| N02 | C04 | C07 | H071 | 178.1° | 175.0° |
| O09 | C10 | C11 | H102 | 120.0° | 120.0° |
| O09 | C10 | C11 | H101 | 120.1° | 120.0° |
| O09 | C10 | C11 | C12 | 158.1° | 45.2° |
| C10 | O09 | C08 | C05 | 152.4° | 180.0° |
| O09 | C10 | H102 | H101 | 119.9° | 120.0° |
| C10 | O09 | C08 | H082 | 87.2° | 60.0° |
| C10 | O09 | C08 | H081 | 32.1° | 60.0° |
| C11 | C10 | O09 | C08 | 64.5° | 179.9° |
| C11 | C10 | H102 | H101 | 119.8° | 120.0° |
| C10 | C11 | C12 | H121 | 12.3° | 149.5° |
| C06 | N13 | C15 | H131 | 180.0° | 180.0° |
| C06 | N13 | C15 | C16 | 113.6° | 155.0° |
| C06 | N13 | C15 | H151 | 5.7° | 35.0° |
| N13 | C06 | C04 | H041 | 23.6° | 60.0° |
| N02 | C01 | C05 | O03 | 179.2° | 179.9° |
| N02 | C01 | C05 | C08 | 103.3° | 180.0° |
| C01 | N02 | C04 | H041 | 16.4° | 34.9° |
| N02 | C01 | C05 | H051 | 15.8° | 59.9° |
| N02 | C01 | C05 | H052 | 137.5° | 60.1° |
| N13 | C15 | C16 | H151 | 119.6° | 120.0° |
| N13 | C15 | C16 | N18 | 176.3° | 180.0° |
| N13 | C15 | C16 | O19 | 6.6° | 0.0° |
| N13 | C15 | C17 | H172 | 172.8° | 175.0° |
| N13 | C15 | C17 | H171 | 68.3° | 55.0° |
| C15 | C16 | N18 | O19 | 176.6° | 180.0° |
| C15 | C16 | N18 | C20 | 175.5° | 180.0° |
| C16 | C15 | C17 | H172 | 58.2° | 55.0° |
| C16 | C15 | C17 | H171 | 60.6° | 65.0° |
| C16 | C15 | N13 | H131 | 66.5° | 25.0° |
| C15 | C16 | N18 | H181 | 4.6° | 0.0° |
| O09 | C08 | C05 | C01 | 18.2° | 180.0° |
| O09 | C08 | C05 | H082 | 120.3° | 120.0° |
| O09 | C08 | C05 | H081 | 120.3° | 120.0° |
| C08 | O09 | C10 | H102 | 175.5° | 60.0° |
| C08 | O09 | C10 | H101 | 55.6° | 60.0° |
| O09 | C08 | C05 | H051 | 101.0° | 60.0° |
| O09 | C08 | C05 | H052 | 137.4° | 60.0° |
| O09 | C08 | H082 | H081 | 119.0° | 120.0° |
| C12 | C11 | C10 | H102 | 81.8° | 74.8° |
| C12 | C11 | C10 | H101 | 38.1° | 165.2° |
| C01 | C05 | C08 | H051 | 119.2° | 120.0° |
| C01 | C05 | C08 | H052 | 119.2° | 120.0° |
| C01 | C05 | H051 | H052 | 122.4° | 120.0° |
| C01 | C05 | C08 | H082 | 102.1° | 60.0° |
| C01 | C05 | C08 | H081 | 138.6° | 60.0° |
| C05 | C01 | N02 | H021 | 1.1° | 0.1° |
| O03 | C01 | C05 | C08 | 75.9° | 0.0° |
| O03 | C01 | C05 | H051 | 165.0° | 120.0° |
| O03 | C01 | C05 | H052 | 43.3° | 120.0° |
| O03 | C01 | N02 | H021 | 179.7° | 180.0° |
| C08 | C05 | H051 | H052 | 122.4° | 120.0° |
| C05 | C08 | H082 | H081 | 119.0° | 120.0° |
| C16 | N18 | C20 | H181 | 180.0° | 180.0° |
| C16 | N18 | C20 | C27 | 77.9° | 85.0° |
| C16 | N18 | C20 | C28 | 53.9° | 155.0° |
| N18 | C16 | C15 | H151 | 64.1° | 60.0° |
| C16 | N18 | C20 | H201 | 168.3° | 34.9° |
| O19 | C16 | N18 | C20 | 1.1° | 0.0° |
| O19 | C16 | C15 | H151 | 113.0° | 120.0° |
| O19 | C16 | N18 | H181 | 178.8° | 180.0° |
| N18 | C20 | C27 | C29 | 8.3° | 165.0° |
| N18 | C20 | C27 | C28 | 122.2° | 120.0° |
| N18 | C20 | C27 | H201 | 114.4° | 120.0° |
| N18 | C20 | C28 | H201 | 114.7° | 120.0° |
| N18 | C20 | C28 | C31 | 83.8° | 65.0° |
| N18 | C20 | C27 | O30 | 178.1° | 15.1° |
| N18 | C20 | C28 | H281 | 35.2° | 55.0° |
| N18 | C20 | C28 | H282 | 157.2° | 175.0° |
| C29 | C27 | C20 | O30 | 173.7° | 179.9° |
| C29 | C27 | C20 | C28 | 130.5° | 75.0° |
| C29 | C27 | C20 | H201 | 106.2° | 45.0° |
| C27 | C29 | H1 | H2 | 120.0° | 120.0° |
| C27 | C29 | H1 | H3 | 120.0° | 120.0° |
| C27 | C29 | H2 | H3 | 120.0° | 119.9° |
| C27 | C20 | C28 | H201 | 123.2° | 120.0° |
| C27 | C20 | C28 | C31 | 154.1° | 175.0° |
| C27 | C20 | C28 | H281 | 86.9° | 65.0° |
| C27 | C20 | C28 | H282 | 35.0° | 55.0° |
| C20 | C27 | C29 | H1 | 173.9° | 60.0° |
| C20 | C27 | C29 | H2 | 66.1° | 180.0° |
| C20 | C27 | C29 | H3 | 53.9° | 60.0° |
| C27 | C20 | N18 | H181 | 102.1° | 95.0° |
| C20 | C28 | C31 | H281 | 119.0° | 120.0° |
| C20 | C28 | C31 | H282 | 119.0° | 120.0° |
| C20 | C28 | C31 | C32 | 171.9° | 180.0° |
| C28 | C20 | C27 | O30 | 55.8° | 105.0° |
| C20 | C28 | H281 | H282 | 122.9° | 120.0° |
| C20 | C28 | C31 | H311 | 52.3° | 60.0° |
| C20 | C28 | C31 | H312 | 68.5° | 60.0° |
| C28 | C20 | N18 | H181 | 126.1° | 25.0° |
| C28 | C31 | C32 | H311 | 119.6° | 120.0° |
| C28 | C31 | C32 | H312 | 119.6° | 120.0° |
| C28 | C31 | C32 | N33 | 84.2° | 180.0° |
| C31 | C28 | C20 | H201 | 30.9° | 55.0° |
| C31 | C28 | H281 | H282 | 122.9° | 120.0° |
| C28 | C31 | H311 | H312 | 121.1° | 120.0° |
| C28 | C31 | C32 | H322 | 156.1° | 60.0° |
| C28 | C31 | C32 | H321 | 35.5° | 59.9° |
| C31 | C32 | N33 | H322 | 119.7° | 120.0° |
| C31 | C32 | N33 | H321 | 119.7° | 120.1° |
| C31 | C32 | N33 | C34 | 166.2° | 180.0° |
| C32 | C31 | C28 | H281 | 69.1° | 60.0° |
| C32 | C31 | C28 | H282 | 52.9° | 60.0° |
| C32 | C31 | H311 | H312 | 121.1° | 120.0° |
| C31 | C32 | H322 | H321 | 120.8° | 120.0° |
| C31 | C32 | N33 | H331 | 13.8° | 0.0° |
| O30 | C27 | C20 | H201 | 67.5° | 135.0° |
| O30 | C27 | C29 | H1 | 0.0° | 119.9° |
| O30 | C27 | C29 | H2 | 120.0° | 0.0° |
| O30 | C27 | C29 | H3 | 120.0° | 120.0° |
| C32 | N33 | C34 | H331 | 180.0° | 180.0° |
| C32 | N33 | C34 | N35 | 0.1° | 180.0° |
| C32 | N33 | C34 | O36 | 177.9° | 0.0° |
| N33 | C32 | C31 | H311 | 35.4° | 60.0° |
| N33 | C32 | C31 | H312 | 156.2° | 60.0° |
| N33 | C32 | H322 | H321 | 120.8° | 120.0° |
| N33 | C34 | N35 | O36 | 178.0° | 180.0° |
| C34 | N33 | C32 | H322 | 46.5° | 60.0° |
| C34 | N33 | C32 | H321 | 74.1° | 59.9° |
| N33 | C34 | N35 | H352 | 177.9° | 180.0° |
| N33 | C34 | N35 | H351 | 2.0° | 0.0° |
| N35 | C34 | N33 | H331 | 179.9° | 0.0° |
| C34 | N35 | H352 | H351 | 180.0° | 179.9° |
| O36 | C34 | N33 | H331 | 2.1° | 180.0° |
| O36 | C34 | N35 | H352 | 0.0° | 0.0° |
| O36 | C34 | N35 | H351 | 180.0° | 180.0° |
| H151 | C15 | C17 | H172 | 58.3° | 65.0° |
| H151 | C15 | C17 | H171 | 177.1° | 175.0° |
| H151 | C15 | N13 | H131 | 174.3° | 145.0° |
| H201 | C20 | C28 | H281 | 149.9° | 175.1° |
| H201 | C20 | C28 | H282 | 88.1° | 65.0° |
| H201 | C20 | N18 | H181 | 11.7° | 145.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H211 | C21 | C26 | H261 | 0.1° | 0.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
| H261 | C26 | C25 | H251 | 0.5° | 0.0° |
| H281 | C28 | C31 | H311 | 171.3° | 180.0° |
| H281 | C28 | C31 | H312 | 50.5° | 60.0° |
| H282 | C28 | C31 | H311 | 66.7° | 59.9° |
| H282 | C28 | C31 | H312 | 172.5° | 180.0° |
| H041 | C04 | C07 | H072 | 175.6° | 175.0° |
| H041 | C04 | C07 | H071 | 57.6° | 65.0° |
| H041 | C04 | N02 | H021 | 163.7° | 145.0° |
| H051 | C05 | C08 | H082 | 138.7° | NaN° |
| H051 | C05 | C08 | H081 | 19.4° | 60.0° |
| H052 | C05 | C08 | H082 | 17.0° | 60.0° |
| H052 | C05 | C08 | H081 | 102.3° | 180.0° |
| H1 | C29 | H2 | H3 | 120.0° | 120.1° |
| H311 | C31 | C32 | H322 | 84.3° | 180.0° |
| H311 | C31 | C32 | H321 | 155.2° | 60.0° |
| H312 | C31 | C32 | H322 | 36.5° | 60.0° |
| H312 | C31 | C32 | H321 | 84.1° | 179.9° |
| H322 | C32 | N33 | H331 | 133.5° | 120.0° |
| H321 | C32 | N33 | H331 | 105.9° | 120.1° |
| H371 | C37 | C38 | H381 | 0.4° | 0.3° |
| H371 | C37 | C42 | H421 | 0.0° | 0.3° |
| H381 | C38 | C39 | H391 | 0.8° | 0.3° |
| H411 | C41 | C42 | H421 | 0.0° | 0.0° |
