WRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C04 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | doub | 1.41Å | 1.39Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C21 | sing | 1.48Å | 1.49Å | |
| N32 | C31 | sing | 1.47Å | 1.48Å | |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C25 | sing | 1.52Å | 1.48Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | doub | 1.37Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.52Å | |
| C30 | C29 | sing | 1.52Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.52Å | 1.52Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å | |
| N32 | H22 | sing | 1.01Å | 1.00Å | |
| N32 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C02 | C03 | 118.4° | 119.2° |
| N02 | C02 | N01 | 120.6° | 119.3° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N02 | H21 | 109.4° | 120.1° |
| C02 | C03 | C04 | 118.4° | 119.9° |
| C03 | C02 | N01 | 121.0° | 121.5° |
| C02 | C03 | H1 | 120.8° | 120.0° |
| C03 | C04 | C11 | 119.9° | 120.8° |
| C03 | C04 | C05 | 119.8° | 118.3° |
| C04 | C03 | H1 | 120.8° | 120.1° |
| C02 | N01 | C10 | 121.8° | 121.3° |
| C11 | C04 | C05 | 120.3° | 120.9° |
| C04 | C11 | H5 | 109.5° | 109.4° |
| C04 | C11 | H6 | 109.5° | 109.5° |
| C04 | C11 | H7 | 109.5° | 109.5° |
| C04 | C05 | C10 | 120.6° | 119.1° |
| C04 | C05 | C06 | 119.3° | 121.0° |
| N01 | C10 | C05 | 118.4° | 119.9° |
| N01 | C10 | C09 | 121.2° | 120.8° |
| C10 | C05 | C06 | 120.1° | 119.9° |
| C05 | C10 | C09 | 120.4° | 119.2° |
| C05 | C06 | C07 | 119.8° | 120.0° |
| C05 | C06 | H2 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.2° | 119.6° |
| C10 | C09 | H4 | 120.5° | 120.2° |
| C06 | C07 | C08 | 120.8° | 120.7° |
| C07 | C06 | H2 | 120.1° | 120.0° |
| C06 | C07 | H3 | 119.6° | 119.7° |
| C09 | C08 | C07 | 119.8° | 120.6° |
| C09 | C08 | C21 | 124.7° | 119.7° |
| C08 | C09 | H4 | 120.4° | 120.2° |
| C07 | C08 | C21 | 115.5° | 119.7° |
| C08 | C07 | H3 | 119.6° | 119.6° |
| C08 | C21 | C26 | 122.8° | 120.1° |
| C08 | C21 | C22 | 117.7° | 120.1° |
| N32 | C31 | C25 | 110.4° | 109.7° |
| N32 | C31 | C30 | 110.5° | 109.6° |
| N32 | C31 | H19 | 108.7° | 109.7° |
| C31 | N32 | H22 | 109.5° | 111.0° |
| C31 | N32 | H23 | 109.5° | 111.0° |
| C21 | C26 | C25 | 120.3° | 119.5° |
| C26 | C21 | C22 | 119.4° | 119.8° |
| C21 | C26 | H10 | 119.8° | 120.2° |
| C26 | C25 | C31 | 118.9° | 119.4° |
| C26 | C25 | C24 | 120.1° | 120.5° |
| C25 | C26 | H10 | 119.8° | 120.3° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C21 | C22 | H8 | 120.0° | 120.0° |
| C25 | C31 | C30 | 110.5° | 108.5° |
| C31 | C25 | C24 | 121.0° | 120.1° |
| C25 | C31 | H19 | 108.6° | 109.7° |
| C31 | C30 | C29 | 110.5° | 110.9° |
| C31 | C30 | H17 | 109.2° | 109.2° |
| C31 | C30 | H18 | 109.2° | 109.2° |
| C30 | C31 | H19 | 108.0° | 109.7° |
| C25 | C24 | C23 | 118.6° | 120.5° |
| C25 | C24 | C27 | 124.6° | 120.1° |
| C22 | C23 | C24 | 121.4° | 119.8° |
| C23 | C22 | H8 | 119.9° | 120.1° |
| C22 | C23 | H9 | 119.3° | 120.1° |
| C23 | C24 | C27 | 116.8° | 119.4° |
| C24 | C23 | H9 | 119.3° | 120.1° |
| C24 | C27 | C28 | 114.8° | 108.5° |
| C24 | C27 | H11 | 108.1° | 109.6° |
| C24 | C27 | H12 | 108.1° | 109.7° |
| C30 | C29 | C28 | 110.2° | 114.4° |
| C30 | C29 | H15 | 109.3° | 108.5° |
| C30 | C29 | H16 | 109.3° | 108.4° |
| C29 | C30 | H17 | 109.2° | 109.2° |
| C29 | C30 | H18 | 109.2° | 109.2° |
| C27 | C28 | C29 | 111.6° | 110.9° |
| C28 | C27 | H11 | 108.1° | 109.6° |
| C28 | C27 | H12 | 108.1° | 109.6° |
| C27 | C28 | H13 | 108.9° | 109.2° |
| C27 | C28 | H14 | 109.0° | 109.2° |
| C29 | C28 | H13 | 108.9° | 109.2° |
| C29 | C28 | H14 | 108.9° | 109.2° |
| C28 | C29 | H15 | 109.3° | 108.5° |
| C28 | C29 | H16 | 109.3° | 108.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.8° |
| H13 | C28 | H14 | 109.5° | 109.1° |
| H15 | C29 | H16 | 109.5° | 108.4° |
| H17 | C30 | H18 | 109.5° | 109.2° |
| H20 | N02 | H21 | 109.5° | 119.9° |
| H22 | N32 | H23 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C02 | C03 | N01 | 179.6° | 179.7° |
| N02 | C02 | C03 | C04 | 179.5° | 179.7° |
| N02 | C02 | N01 | C10 | 179.6° | 179.7° |
| N02 | C02 | C03 | H1 | 0.5° | 0.3° |
| C02 | N02 | H20 | H21 | 120.0° | 180.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C11 | 179.8° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | C02 | N01 | C10 | 0.1° | 0.0° |
| C03 | C02 | N02 | H20 | 179.6° | 179.7° |
| C03 | C02 | N02 | H21 | 59.6° | 0.3° |
| C04 | C03 | C02 | N01 | 0.1° | 0.0° |
| C03 | C04 | C11 | C05 | 179.8° | 179.9° |
| C03 | C04 | C05 | C10 | 0.5° | 0.0° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C03 | C04 | C11 | H5 | 90.1° | 90.1° |
| C03 | C04 | C11 | H6 | 149.9° | 150.0° |
| C03 | C04 | C11 | H7 | 29.9° | 29.9° |
| C02 | N01 | C10 | C05 | 0.2° | 0.0° |
| C02 | N01 | C10 | C09 | 180.0° | 180.0° |
| N01 | C02 | C03 | H1 | 179.9° | 180.0° |
| N01 | C02 | N02 | H20 | 0.0° | 0.0° |
| N01 | C02 | N02 | H21 | 120.0° | 180.0° |
| C11 | C04 | C05 | C10 | 179.7° | 179.9° |
| C11 | C04 | C05 | C06 | 0.5° | 0.1° |
| C11 | C04 | C03 | H1 | 0.2° | 0.0° |
| C04 | C11 | H5 | H6 | 120.0° | 119.9° |
| C04 | C11 | H5 | H7 | 120.0° | 120.0° |
| C04 | C11 | H6 | H7 | 120.0° | 120.1° |
| C04 | C05 | C10 | N01 | 0.4° | 0.0° |
| C04 | C05 | C10 | C06 | 179.8° | 180.0° |
| C04 | C05 | C10 | C09 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C05 | C04 | C03 | H1 | 179.7° | 179.9° |
| C04 | C05 | C06 | H2 | 0.1° | 0.1° |
| C05 | C04 | C11 | H5 | 90.1° | 90.0° |
| C05 | C04 | C11 | H6 | 29.9° | 29.9° |
| C05 | C04 | C11 | H7 | 149.9° | 150.0° |
| N01 | C10 | C05 | C09 | 179.8° | 179.9° |
| N01 | C10 | C05 | C06 | 179.4° | 179.9° |
| N01 | C10 | C09 | C08 | 179.2° | 179.9° |
| N01 | C10 | C09 | H4 | 0.8° | 0.1° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | C05 | C06 | H2 | 179.7° | 180.0° |
| C05 | C10 | C09 | H4 | 179.4° | 180.0° |
| C06 | C05 | C10 | C09 | 0.4° | 0.0° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C05 | C06 | C07 | H3 | 179.5° | 179.9° |
| C10 | C09 | C08 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.8° | 0.0° |
| C10 | C09 | C08 | C21 | 178.7° | 180.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.0° |
| C06 | C07 | C08 | H3 | 180.0° | 179.9° |
| C06 | C07 | C08 | C21 | 178.8° | 180.0° |
| C09 | C08 | C07 | C21 | 178.1° | 179.9° |
| C09 | C08 | C21 | C26 | 27.2° | 179.7° |
| C09 | C08 | C21 | C22 | 156.9° | 0.0° |
| C09 | C08 | C07 | H3 | 179.3° | 179.9° |
| C07 | C08 | C21 | C26 | 150.8° | 0.4° |
| C07 | C08 | C21 | C22 | 25.2° | 180.0° |
| C08 | C07 | C06 | H2 | 179.5° | 179.9° |
| C07 | C08 | C09 | H4 | 179.2° | 180.0° |
| C08 | C21 | C26 | C22 | 175.9° | 179.7° |
| C08 | C21 | C26 | C25 | 178.0° | 179.8° |
| C08 | C21 | C22 | C23 | 178.2° | 179.9° |
| C21 | C08 | C07 | H3 | 1.2° | 0.1° |
| C21 | C08 | C09 | H4 | 1.3° | 0.0° |
| C08 | C21 | C22 | H8 | 1.9° | 0.2° |
| C08 | C21 | C26 | H10 | 2.0° | 0.1° |
| N32 | C31 | C25 | C26 | 15.3° | 10.1° |
| N32 | C31 | C25 | C30 | 122.5° | 119.7° |
| N32 | C31 | C25 | H19 | 119.1° | 120.6° |
| N32 | C31 | C30 | H19 | 118.8° | 120.5° |
| N32 | C31 | C25 | C24 | 164.6° | 169.6° |
| N32 | C31 | C30 | C29 | 169.1° | 154.6° |
| N32 | C31 | C30 | H17 | 49.0° | 85.0° |
| N32 | C31 | C30 | H18 | 70.7° | 34.3° |
| C31 | N32 | H22 | H23 | 120.0° | 123.9° |
| C21 | C26 | C25 | H10 | 180.0° | 179.8° |
| C21 | C26 | C25 | C31 | 179.1° | 179.8° |
| C21 | C26 | C25 | C24 | 1.0° | 0.5° |
| C26 | C21 | C22 | C23 | 2.0° | 0.3° |
| C26 | C21 | C22 | H8 | 178.0° | 179.8° |
| C25 | C26 | C21 | C22 | 2.1° | 0.5° |
| C26 | C25 | C31 | C24 | 180.0° | 179.7° |
| C26 | C25 | C31 | C30 | 107.2° | 109.5° |
| C26 | C25 | C24 | C23 | 0.3° | 0.3° |
| C26 | C25 | C24 | C27 | 179.8° | 179.7° |
| C26 | C25 | C31 | H19 | 134.4° | 130.7° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H9 | 179.1° | 179.9° |
| C22 | C21 | C26 | H10 | 177.9° | 179.7° |
| C25 | C31 | C30 | H19 | 118.7° | 119.8° |
| C31 | C25 | C24 | C23 | 179.7° | 180.0° |
| C31 | C25 | C24 | C27 | 0.3° | 0.0° |
| C25 | C31 | C30 | C29 | 68.3° | 85.7° |
| C31 | C25 | C26 | H10 | 0.9° | 0.0° |
| C25 | C31 | C30 | H17 | 171.5° | 34.7° |
| C25 | C31 | C30 | H18 | 51.8° | 154.0° |
| C25 | C31 | N32 | H22 | 180.0° | 60.0° |
| C25 | C31 | N32 | H23 | 60.0° | 63.9° |
| C30 | C31 | C25 | C24 | 72.8° | 70.8° |
| C31 | C30 | C29 | H17 | 120.1° | 120.4° |
| C31 | C30 | C29 | H18 | 120.1° | 120.4° |
| C31 | C30 | C29 | C28 | 18.9° | 68.2° |
| C31 | C30 | C29 | H15 | 139.0° | 170.6° |
| C31 | C30 | C29 | H16 | 101.2° | 53.1° |
| C31 | C30 | H17 | H18 | 119.5° | 119.3° |
| C30 | C31 | N32 | H22 | 57.4° | 178.9° |
| C30 | C31 | N32 | H23 | 177.4° | 55.1° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C25 | C24 | C23 | C27 | 180.0° | 180.0° |
| C25 | C24 | C27 | C28 | 12.8° | 70.7° |
| C25 | C24 | C23 | H9 | 179.7° | 179.9° |
| C24 | C25 | C26 | H10 | 179.0° | 179.7° |
| C25 | C24 | C27 | H11 | 133.6° | 169.6° |
| C25 | C24 | C27 | H12 | 108.0° | 49.0° |
| C24 | C25 | C31 | H19 | 45.5° | 49.0° |
| C22 | C23 | C24 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.7° | 180.0° |
| C23 | C24 | C27 | C28 | 167.2° | 109.3° |
| C24 | C23 | C22 | H8 | 179.2° | 179.9° |
| C23 | C24 | C27 | H11 | 46.4° | 10.4° |
| C23 | C24 | C27 | H12 | 72.0° | 131.0° |
| C24 | C27 | C28 | H11 | 120.8° | 119.7° |
| C24 | C27 | C28 | H12 | 120.8° | 119.7° |
| C24 | C27 | C28 | C29 | 54.1° | 85.7° |
| C27 | C24 | C23 | H9 | 0.3° | 0.1° |
| C24 | C27 | H11 | H12 | 117.5° | 120.5° |
| C24 | C27 | C28 | H13 | 174.4° | 34.8° |
| C24 | C27 | C28 | H14 | 66.2° | 154.0° |
| C30 | C29 | C28 | C27 | 91.2° | 68.2° |
| C30 | C29 | C28 | H15 | 120.1° | 121.3° |
| C30 | C29 | C28 | H16 | 120.1° | 121.2° |
| C30 | C29 | C28 | H13 | 148.5° | 52.3° |
| C30 | C29 | C28 | H14 | 29.1° | 171.5° |
| C30 | C29 | H15 | H16 | 119.6° | 117.5° |
| C29 | C30 | H17 | H18 | 119.6° | 119.3° |
| C29 | C30 | C31 | H19 | 50.4° | 34.1° |
| C27 | C28 | C29 | H13 | 120.3° | 120.4° |
| C27 | C28 | C29 | H14 | 120.3° | 120.4° |
| C28 | C27 | H11 | H12 | 117.6° | 120.5° |
| C27 | C28 | H13 | H14 | 119.1° | 119.3° |
| C27 | C28 | C29 | H15 | 148.7° | 170.6° |
| C27 | C28 | C29 | H16 | 28.9° | 53.0° |
| C29 | C28 | C27 | H11 | 66.6° | 154.7° |
| C29 | C28 | C27 | H12 | 174.9° | 34.1° |
| C29 | C28 | H13 | H14 | 119.0° | 119.3° |
| C28 | C29 | H15 | H16 | 119.7° | 117.6° |
| C28 | C29 | C30 | H17 | 101.2° | 52.2° |
| C28 | C29 | C30 | H18 | 139.1° | 171.5° |
| H2 | C06 | C07 | H3 | 0.5° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H8 | C22 | C23 | H9 | 0.8° | 0.0° |
| H11 | C27 | C28 | H13 | 53.7° | 84.9° |
| H11 | C27 | C28 | H14 | 173.0° | 34.3° |
| H12 | C27 | C28 | H13 | 64.8° | 154.5° |
| H12 | C27 | C28 | H14 | 54.6° | 86.3° |
| H13 | C28 | C29 | H15 | 28.4° | 69.0° |
| H13 | C28 | C29 | H16 | 91.4° | 173.4° |
| H14 | C28 | C29 | H15 | 91.0° | 50.2° |
| H14 | C28 | C29 | H16 | 149.2° | 67.3° |
| H15 | C29 | C30 | H17 | 18.9° | 69.0° |
| H15 | C29 | C30 | H18 | 100.8° | 50.2° |
| H16 | C29 | C30 | H17 | 138.7° | 173.4° |
| H16 | C29 | C30 | H18 | 18.9° | 67.3° |
| H17 | C30 | C31 | H19 | 69.7° | 154.5° |
| H18 | C30 | C31 | H19 | 170.5° | 86.2° |
| H19 | C31 | N32 | H22 | 61.0° | 60.6° |
| H19 | C31 | N32 | H23 | 59.0° | 175.6° |
