WBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | sing | 1.36Å | 1.41Å | |
| C07 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.51Å | |
| C17 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| C17 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.33Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.42Å | |
| N12 | C11 | sing | 1.37Å | 1.40Å | |
| C13 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C03 | C11 | doub | 1.39Å | 1.41Å | |
| C03 | C02 | sing | 1.41Å | 1.42Å | |
| C11 | N18 | sing | 1.37Å | 1.37Å | |
| N15 | N14 | sing | 1.40Å | 1.36Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| C02 | N35 | sing | 1.35Å | 1.41Å | |
| N18 | C19 | sing | 1.38Å | 1.44Å | |
| N35 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| N35 | N34 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| N34 | C27 | doub | 1.31Å | 1.36Å | Aromatic |
| C20 | C27 | sing | 1.42Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.47Å | |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C06 | 120.4° | 119.9° |
| O08 | C07 | C09 | 118.0° | 120.0° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C06 | C07 | C09 | 121.6° | 120.2° |
| C07 | C06 | C05 | 120.7° | 120.1° |
| C07 | C06 | H061 | 119.7° | 120.0° |
| C07 | C09 | C10 | 118.6° | 120.1° |
| C07 | C09 | H091 | 120.7° | 119.9° |
| C06 | C05 | C04 | 118.2° | 119.9° |
| C06 | C05 | H051 | 120.9° | 120.1° |
| C05 | C06 | H061 | 119.6° | 119.9° |
| C09 | C10 | C04 | 120.1° | 119.9° |
| C09 | C10 | H101 | 119.9° | 120.1° |
| C10 | C09 | H091 | 120.7° | 119.9° |
| C05 | C04 | C10 | 120.9° | 119.9° |
| C05 | C04 | C03 | 122.8° | 120.1° |
| C04 | C05 | H051 | 120.9° | 120.0° |
| C10 | C04 | C03 | 116.4° | 120.1° |
| C04 | C10 | H101 | 120.0° | 120.0° |
| C04 | C03 | C11 | 123.1° | 120.3° |
| C04 | C03 | C02 | 116.3° | 120.4° |
| C16 | C17 | C13 | 106.2° | 107.9° |
| C17 | C16 | N15 | 108.2° | 107.8° |
| C16 | C17 | H171 | 126.9° | 126.0° |
| C17 | C16 | H161 | 125.9° | 126.1° |
| C17 | C13 | N12 | 126.8° | 125.9° |
| C17 | C13 | N14 | 110.1° | 108.0° |
| C13 | C17 | H171 | 126.9° | 126.1° |
| C16 | N15 | N14 | 110.0° | 108.1° |
| N15 | C16 | H161 | 125.9° | 126.1° |
| C16 | N15 | H151 | 125.0° | 125.9° |
| C13 | N12 | C11 | 123.4° | 120.1° |
| N12 | C13 | N14 | 123.0° | 126.0° |
| C13 | N12 | H121 | 118.3° | 120.0° |
| N12 | C11 | C03 | 121.5° | 120.4° |
| N12 | C11 | N18 | 115.7° | 120.3° |
| C11 | N12 | H121 | 118.3° | 119.9° |
| C13 | N14 | N15 | 105.4° | 108.2° |
| C11 | C03 | C02 | 120.5° | 119.3° |
| C03 | C11 | N18 | 122.8° | 119.3° |
| C03 | C02 | O01 | 126.5° | 119.9° |
| C03 | C02 | N35 | 114.4° | 120.0° |
| C11 | N18 | C19 | 117.2° | 120.1° |
| C11 | N18 | H181 | 121.4° | 119.9° |
| N14 | N15 | H151 | 125.0° | 126.0° |
| O01 | C02 | N35 | 119.1° | 120.0° |
| C02 | N35 | C19 | 126.1° | 120.4° |
| C02 | N35 | N34 | 123.6° | 131.5° |
| N18 | C19 | N35 | 118.9° | 120.8° |
| N18 | C19 | C20 | 131.8° | 131.8° |
| C19 | N18 | H181 | 121.4° | 120.0° |
| C19 | N35 | N34 | 110.3° | 108.1° |
| N35 | C19 | C20 | 109.3° | 107.4° |
| N35 | N34 | C27 | 105.6° | 109.0° |
| C19 | C20 | C27 | 104.4° | 107.2° |
| C19 | C20 | C21 | 126.2° | 126.4° |
| N34 | C27 | C20 | 110.3° | 108.3° |
| N34 | C27 | C28 | 119.6° | 125.8° |
| C27 | C20 | C21 | 129.3° | 126.4° |
| C20 | C27 | C28 | 130.0° | 125.9° |
| C20 | C21 | C26 | 120.4° | 120.1° |
| C20 | C21 | C22 | 120.7° | 120.1° |
| C21 | C26 | C25 | 120.8° | 119.9° |
| C26 | C21 | C22 | 118.7° | 119.8° |
| C21 | C26 | H261 | 119.6° | 120.1° |
| C26 | C25 | C24 | 119.9° | 120.1° |
| C25 | C26 | H261 | 119.6° | 120.0° |
| C26 | C25 | H251 | 120.0° | 119.9° |
| C27 | C28 | C29 | 120.1° | 120.1° |
| C27 | C28 | C33 | 119.0° | 120.2° |
| C21 | C22 | C23 | 121.2° | 119.9° |
| C21 | C22 | H221 | 119.4° | 120.1° |
| C25 | C24 | C23 | 119.7° | 120.3° |
| C25 | C24 | H241 | 120.2° | 119.8° |
| C24 | C25 | H251 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.6° | 120.1° |
| C23 | C22 | H221 | 119.4° | 120.1° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| C29 | C28 | C33 | 120.9° | 119.7° |
| C28 | C29 | C30 | 119.1° | 119.9° |
| C28 | C29 | H291 | 120.5° | 120.0° |
| C28 | C33 | C32 | 118.9° | 119.9° |
| C28 | C33 | H331 | 120.5° | 120.1° |
| C23 | C24 | H241 | 120.1° | 119.9° |
| C24 | C23 | H231 | 120.2° | 119.9° |
| C29 | C30 | C31 | 121.6° | 120.1° |
| C30 | C29 | H291 | 120.4° | 120.1° |
| C29 | C30 | H301 | 119.2° | 119.9° |
| C33 | C32 | C31 | 121.2° | 120.1° |
| C33 | C32 | H321 | 119.4° | 120.0° |
| C32 | C33 | H331 | 120.5° | 120.0° |
| C30 | C31 | C32 | 118.3° | 120.3° |
| C31 | C30 | H301 | 119.2° | 119.9° |
| C30 | C31 | H311 | 120.8° | 119.9° |
| C32 | C31 | H311 | 120.8° | 119.9° |
| C31 | C32 | H321 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C06 | C09 | 179.7° | 179.7° |
| O08 | C07 | C06 | C05 | 179.9° | 180.0° |
| O08 | C07 | C09 | C10 | 179.5° | 179.7° |
| O08 | C07 | C06 | H061 | 0.1° | 0.0° |
| O08 | C07 | C09 | H091 | 0.5° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C06 | C07 | C09 | C10 | 0.8° | 0.6° |
| C07 | C06 | C05 | C04 | 0.8° | 0.1° |
| C07 | C06 | C05 | H051 | 179.2° | 180.0° |
| C06 | C07 | C09 | H091 | 179.2° | 180.0° |
| C06 | C07 | O08 | H081 | 180.0° | 90.0° |
| C09 | C07 | C06 | C05 | 0.4° | 0.3° |
| C07 | C09 | C10 | H091 | 180.0° | 179.4° |
| C07 | C09 | C10 | C04 | 0.1° | 0.6° |
| C07 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | C07 | C06 | H061 | 179.6° | 179.8° |
| C09 | C07 | O08 | H081 | 0.3° | 89.7° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C10 | 1.6° | 0.1° |
| C06 | C05 | C04 | C03 | 179.7° | 180.0° |
| C09 | C10 | C04 | C05 | 1.3° | 0.4° |
| C09 | C10 | C04 | H101 | 180.0° | 179.6° |
| C09 | C10 | C04 | C03 | 179.5° | 179.7° |
| C05 | C04 | C10 | C03 | 178.2° | 179.9° |
| C05 | C04 | C03 | C11 | 61.1° | 65.1° |
| C05 | C04 | C03 | C02 | 121.4° | 115.0° |
| C05 | C04 | C10 | H101 | 178.7° | 180.0° |
| C04 | C05 | C06 | H061 | 179.2° | 180.0° |
| C10 | C04 | C03 | C11 | 117.0° | 115.0° |
| C10 | C04 | C03 | C02 | 60.5° | 64.9° |
| C10 | C04 | C05 | H051 | 178.4° | 179.9° |
| C04 | C10 | C09 | H091 | 179.9° | 180.0° |
| C04 | C03 | C11 | N12 | 4.5° | 0.1° |
| C04 | C03 | C11 | C02 | 177.4° | 179.9° |
| C04 | C03 | C11 | N18 | 177.4° | 180.0° |
| C04 | C03 | C02 | O01 | 5.4° | 0.0° |
| C04 | C03 | C02 | N35 | 175.3° | 180.0° |
| C03 | C04 | C10 | H101 | 0.5° | 0.1° |
| C03 | C04 | C05 | H051 | 0.3° | 0.0° |
| C16 | C17 | C13 | H171 | 180.0° | 180.0° |
| C17 | C16 | N15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C13 | N12 | 177.5° | 180.0° |
| C16 | C17 | C13 | N14 | 2.1° | 0.2° |
| C17 | C16 | N15 | N14 | 0.8° | 0.2° |
| C17 | C16 | N15 | H151 | 179.2° | 180.0° |
| C13 | C17 | C16 | N15 | 0.8° | 0.0° |
| C17 | C13 | N12 | N14 | 174.8° | 179.7° |
| C17 | C13 | N12 | C11 | 168.6° | 6.1° |
| C17 | C13 | N14 | N15 | 2.5° | 0.3° |
| C17 | C13 | N12 | H121 | 11.4° | 173.9° |
| C13 | C17 | C16 | H161 | 179.2° | 180.0° |
| C16 | N15 | N14 | C13 | 2.1° | 0.4° |
| C16 | N15 | N14 | H151 | 180.0° | 179.8° |
| N15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C13 | N12 | C11 | H121 | 180.0° | 180.0° |
| C13 | N12 | C11 | C03 | 176.6° | 123.4° |
| C13 | N12 | C11 | N18 | 1.7° | 56.4° |
| N12 | C13 | N14 | N15 | 178.1° | 179.9° |
| N12 | C13 | C17 | H171 | 2.5° | 0.0° |
| C11 | N12 | C13 | N14 | 16.6° | 173.6° |
| N12 | C11 | C03 | N18 | 178.1° | 179.8° |
| N12 | C11 | C03 | C02 | 178.0° | 180.0° |
| N12 | C11 | N18 | C19 | 179.8° | 180.0° |
| N12 | C11 | N18 | H181 | 0.2° | 0.1° |
| N14 | C13 | N12 | H121 | 163.5° | 6.4° |
| N14 | C13 | C17 | H171 | 177.9° | 179.8° |
| C13 | N14 | N15 | H151 | 177.9° | 179.9° |
| C11 | C03 | C02 | O01 | 177.0° | 179.9° |
| C11 | C03 | C02 | N35 | 2.3° | 0.1° |
| C03 | C11 | N18 | C19 | 2.0° | 0.2° |
| C03 | C11 | N12 | H121 | 3.4° | 56.6° |
| C03 | C11 | N18 | H181 | 178.1° | 179.9° |
| C02 | C03 | C11 | N18 | 0.1° | 0.2° |
| C03 | C02 | O01 | N35 | 179.2° | 180.0° |
| C03 | C02 | N35 | C19 | 2.7° | 0.0° |
| C03 | C02 | N35 | N34 | 179.0° | 179.6° |
| C11 | N18 | C19 | H181 | 180.0° | 179.9° |
| C11 | N18 | C19 | N35 | 1.7° | 0.1° |
| C11 | N18 | C19 | C20 | 177.0° | 179.9° |
| N18 | C11 | N12 | H121 | 178.3° | 123.6° |
| N14 | N15 | C16 | H161 | 179.2° | 179.8° |
| O01 | C02 | N35 | C19 | 176.7° | 180.0° |
| O01 | C02 | N35 | N34 | 1.7° | 0.4° |
| C02 | N35 | C19 | N18 | 0.7° | 0.0° |
| C02 | N35 | C19 | N34 | 178.5° | 179.7° |
| C02 | N35 | C19 | C20 | 179.7° | 180.0° |
| C02 | N35 | N34 | C27 | 179.8° | 179.9° |
| N18 | C19 | N35 | C20 | 179.0° | 180.0° |
| N18 | C19 | N35 | N34 | 179.3° | 179.7° |
| N18 | C19 | C20 | C27 | 179.7° | 180.0° |
| N18 | C19 | C20 | C21 | 2.7° | 0.3° |
| C19 | N35 | N34 | C27 | 1.2° | 0.5° |
| N35 | C19 | C20 | C27 | 1.5° | 0.0° |
| N35 | C19 | C20 | C21 | 178.5° | 179.7° |
| N35 | C19 | N18 | H181 | 178.4° | 180.0° |
| N34 | N35 | C19 | C20 | 1.8° | 0.3° |
| N35 | N34 | C27 | C20 | 0.2° | 0.5° |
| N35 | N34 | C27 | C28 | 178.4° | 179.5° |
| C19 | C20 | C27 | N34 | 0.8° | 0.3° |
| C19 | C20 | C27 | C21 | 176.8° | 179.7° |
| C19 | C20 | C21 | C26 | 27.4° | 64.8° |
| C19 | C20 | C27 | C28 | 177.1° | 179.7° |
| C19 | C20 | C21 | C22 | 147.1° | 115.0° |
| C20 | C19 | N18 | H181 | 3.0° | 0.0° |
| N34 | C27 | C20 | C28 | 177.9° | 180.0° |
| N34 | C27 | C20 | C21 | 177.6° | 180.0° |
| N34 | C27 | C28 | C29 | 68.6° | 139.6° |
| N34 | C27 | C28 | C33 | 110.2° | 40.2° |
| C27 | C20 | C21 | C26 | 156.4° | 115.6° |
| C27 | C20 | C21 | C22 | 29.1° | 64.7° |
| C20 | C27 | C28 | C29 | 109.1° | 40.4° |
| C20 | C27 | C28 | C33 | 72.1° | 139.8° |
| C20 | C21 | C26 | C22 | 174.6° | 179.7° |
| C20 | C21 | C26 | C25 | 175.2° | 180.0° |
| C21 | C20 | C27 | C28 | 0.3° | 0.0° |
| C20 | C21 | C22 | C23 | 176.9° | 180.0° |
| C20 | C21 | C22 | H221 | 3.1° | 0.0° |
| C20 | C21 | C26 | H261 | 4.8° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.8° | 0.0° |
| C26 | C21 | C22 | C23 | 2.3° | 0.2° |
| C26 | C21 | C22 | H221 | 177.7° | 179.7° |
| C21 | C26 | C25 | H251 | 179.2° | 180.0° |
| C25 | C26 | C21 | C22 | 0.6° | 0.3° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.3° |
| C26 | C25 | C24 | H241 | 179.5° | 179.9° |
| C27 | C28 | C29 | C33 | 178.8° | 179.8° |
| C27 | C28 | C29 | C30 | 179.1° | 179.7° |
| C27 | C28 | C33 | C32 | 179.1° | 179.7° |
| C27 | C28 | C29 | H291 | 0.9° | 0.2° |
| C27 | C28 | C33 | H331 | 0.9° | 0.3° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.7° | 0.1° |
| C22 | C21 | C26 | H261 | 179.4° | 179.8° |
| C21 | C22 | C23 | H231 | 177.3° | 180.0° |
| C25 | C24 | C23 | C22 | 1.2° | 0.4° |
| C25 | C24 | C23 | H241 | 180.0° | 179.6° |
| C24 | C25 | C26 | H261 | 179.2° | 180.0° |
| C25 | C24 | C23 | H231 | 178.8° | 179.8° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 178.8° | 180.0° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C29 | C28 | C33 | C32 | 2.1° | 0.0° |
| C28 | C29 | C30 | C31 | 0.7° | 0.1° |
| C28 | C29 | C30 | H301 | 179.2° | 179.9° |
| C29 | C28 | C33 | H331 | 178.0° | 180.0° |
| C33 | C28 | C29 | C30 | 0.2° | 0.0° |
| C28 | C33 | C32 | H331 | 180.0° | 180.0° |
| C28 | C33 | C32 | C31 | 3.0° | 0.0° |
| C33 | C28 | C29 | H291 | 179.8° | 180.0° |
| C28 | C33 | C32 | H321 | 177.0° | 180.0° |
| C24 | C23 | C22 | H221 | 177.3° | 179.9° |
| C23 | C24 | C25 | H251 | 179.5° | 179.7° |
| C29 | C30 | C31 | H301 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.1° |
| C29 | C30 | C31 | H311 | 179.9° | 179.9° |
| C33 | C32 | C31 | C30 | 2.0° | 0.0° |
| C33 | C32 | C31 | H321 | 180.0° | 180.0° |
| C33 | C32 | C31 | H311 | 178.0° | 179.9° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C31 | C30 | C29 | H291 | 179.3° | 180.0° |
| C30 | C31 | C32 | H321 | 178.0° | 180.0° |
| C32 | C31 | C30 | H301 | 179.9° | 179.9° |
| C31 | C32 | C33 | H331 | 177.0° | 180.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.3° |
| H171 | C17 | C16 | H161 | 0.8° | 0.0° |
| H221 | C22 | C23 | H231 | 2.7° | 0.1° |
| H241 | C24 | C23 | H231 | 1.2° | 0.1° |
| H241 | C24 | C25 | H251 | 0.5° | 0.1° |
| H261 | C26 | C25 | H251 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 0.8° | 0.0° |
| H161 | C16 | N15 | H151 | 0.8° | 0.0° |
| H291 | C29 | C30 | H301 | 0.8° | 0.1° |
| H301 | C30 | C31 | H311 | 0.1° | 0.1° |
| H311 | C31 | C32 | H321 | 2.0° | 0.0° |
| H321 | C32 | C33 | H331 | 3.0° | 0.0° |
