WYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | trip | 1.14Å | 1.14Å | |
| C02 | C03 | sing | 1.43Å | 1.53Å | |
| C21 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.40Å | 1.45Å | |
| N15 | C16 | sing | 1.35Å | 1.45Å | |
| C14 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| O19 | C18 | doub | 1.21Å | 1.26Å | |
| C18 | C16 | sing | 1.49Å | 1.52Å | |
| C18 | O20 | sing | 1.35Å | 1.26Å | |
| C16 | O17 | doub | 1.21Å | 1.18Å | |
| C12 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.78Å | |
| C05 | N06 | sing | 1.40Å | 1.45Å | |
| O11 | C09 | doub | 1.21Å | 1.26Å | |
| N06 | C07 | sing | 1.35Å | 1.45Å | |
| C09 | O10 | sing | 1.35Å | 1.26Å | |
| C09 | C07 | sing | 1.49Å | 1.53Å | |
| C07 | O08 | doub | 1.21Å | 1.18Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| N06 | H3 | sing | 0.97Å | 1.00Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å | |
| N15 | H4 | sing | 0.97Å | 1.00Å | |
| O20 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 179.8° | 179.9° |
| C02 | C03 | C21 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C03 | C21 | C14 | 120.0° | 119.9° |
| C21 | C03 | C04 | 120.1° | 119.9° |
| C03 | C21 | H2 | 120.0° | 120.1° |
| C21 | C14 | N15 | 119.9° | 120.0° |
| C21 | C14 | C12 | 119.9° | 120.1° |
| C14 | C21 | H2 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.8° | 120.0° |
| C03 | C04 | H1 | 120.1° | 120.0° |
| C14 | N15 | C16 | 121.8° | 120.0° |
| N15 | C14 | C12 | 120.2° | 120.0° |
| C14 | N15 | H4 | 119.1° | 120.0° |
| N15 | C16 | C18 | 119.2° | 120.0° |
| N15 | C16 | O17 | 121.5° | 120.0° |
| C16 | N15 | H4 | 119.1° | 119.9° |
| C14 | C12 | C05 | 120.3° | 120.2° |
| C14 | C12 | CL13 | 119.7° | 119.9° |
| C04 | C05 | C12 | 119.9° | 120.0° |
| C04 | C05 | N06 | 120.4° | 120.0° |
| C05 | C04 | H1 | 120.1° | 120.0° |
| O19 | C18 | C16 | 119.8° | 120.0° |
| O19 | C18 | O20 | 120.2° | 120.0° |
| C16 | C18 | O20 | 120.0° | 120.0° |
| C18 | C16 | O17 | 119.4° | 120.0° |
| C18 | O20 | H6 | 109.5° | 117.0° |
| C05 | C12 | CL13 | 120.0° | 119.9° |
| C12 | C05 | N06 | 119.7° | 120.0° |
| C05 | N06 | C07 | 120.2° | 120.0° |
| C05 | N06 | H3 | 119.9° | 120.0° |
| O11 | C09 | O10 | 120.1° | 120.0° |
| O11 | C09 | C07 | 119.5° | 120.0° |
| N06 | C07 | C09 | 120.4° | 120.0° |
| N06 | C07 | O08 | 119.7° | 120.0° |
| C07 | N06 | H3 | 119.9° | 120.0° |
| O10 | C09 | C07 | 120.4° | 120.0° |
| C09 | O10 | H5 | 109.5° | 117.0° |
| C09 | C07 | O08 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C21 | 16.6° | 139.1° |
| N01 | C02 | C03 | C04 | 163.3° | 41.0° |
| C02 | C03 | C21 | C04 | 179.9° | 179.9° |
| C02 | C03 | C21 | C14 | 179.4° | 179.9° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C21 | H2 | 0.6° | 0.2° |
| C02 | C03 | C04 | H1 | 0.1° | 0.1° |
| C03 | C21 | C14 | H2 | 180.0° | 179.7° |
| C03 | C21 | C14 | N15 | 180.0° | 180.0° |
| C03 | C21 | C14 | C12 | 1.2° | 0.0° |
| C21 | C03 | C04 | C05 | 0.2° | 0.1° |
| C21 | C03 | C04 | H1 | 179.8° | 179.9° |
| C14 | C21 | C03 | C04 | 0.7° | 0.0° |
| C21 | C14 | N15 | C12 | 178.8° | 180.0° |
| C21 | C14 | N15 | C16 | 142.6° | 34.8° |
| C21 | C14 | C12 | C05 | 1.2° | 0.0° |
| C21 | C14 | C12 | CL13 | 179.6° | 180.0° |
| C21 | C14 | N15 | H4 | 37.4° | 145.2° |
| C03 | C04 | C05 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C12 | 0.2° | 0.1° |
| C03 | C04 | C05 | N06 | 179.7° | 180.0° |
| C04 | C03 | C21 | H2 | 179.3° | 179.7° |
| C14 | N15 | C16 | H4 | 180.0° | 180.0° |
| C14 | N15 | C16 | C18 | 179.8° | 175.2° |
| C14 | N15 | C16 | O17 | 0.4° | 4.7° |
| N15 | C14 | C12 | C05 | 180.0° | 180.0° |
| N15 | C14 | C12 | CL13 | 0.9° | 0.0° |
| N15 | C14 | C21 | H2 | 0.0° | 0.3° |
| C16 | N15 | C14 | C12 | 38.7° | 145.2° |
| N15 | C16 | C18 | O19 | 36.8° | 0.0° |
| N15 | C16 | C18 | O17 | 179.7° | 180.0° |
| N15 | C16 | C18 | O20 | 143.3° | 180.0° |
| C14 | C12 | C05 | C04 | 0.7° | 0.1° |
| C14 | C12 | C05 | CL13 | 179.2° | 180.0° |
| C14 | C12 | C05 | N06 | 179.7° | 180.0° |
| C12 | C14 | C21 | H2 | 178.8° | 179.7° |
| C12 | C14 | N15 | H4 | 141.3° | 34.8° |
| C04 | C05 | C12 | N06 | 179.6° | 179.9° |
| C04 | C05 | C12 | CL13 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 118.0° | 24.8° |
| C04 | C05 | N06 | H3 | 62.0° | 155.2° |
| O19 | C18 | C16 | O20 | 179.9° | 180.0° |
| O19 | C18 | C16 | O17 | 143.5° | 180.0° |
| O19 | C18 | O20 | H6 | 0.0° | 0.0° |
| C18 | C16 | N15 | H4 | 0.2° | 4.8° |
| C16 | C18 | O20 | H6 | 179.9° | 180.0° |
| O20 | C18 | C16 | O17 | 36.4° | 0.0° |
| O17 | C16 | N15 | H4 | 179.5° | 175.3° |
| C12 | C05 | N06 | C07 | 62.4° | 155.1° |
| C12 | C05 | C04 | H1 | 179.8° | 180.0° |
| C12 | C05 | N06 | H3 | 117.6° | 24.9° |
| CL13 | C12 | C05 | N06 | 0.6° | 0.1° |
| C05 | N06 | C07 | H3 | 180.0° | 180.0° |
| C05 | N06 | C07 | C09 | 0.5° | 174.4° |
| C05 | N06 | C07 | O08 | 180.0° | 5.6° |
| N06 | C05 | C04 | H1 | 0.3° | 0.1° |
| O11 | C09 | C07 | N06 | 81.1° | 0.0° |
| O11 | C09 | O10 | C07 | 179.8° | 180.0° |
| O11 | C09 | C07 | O08 | 98.5° | 180.0° |
| O11 | C09 | O10 | H5 | 0.0° | 0.0° |
| N06 | C07 | C09 | O10 | 98.7° | 180.0° |
| N06 | C07 | C09 | O08 | 179.5° | 180.0° |
| O10 | C09 | C07 | O08 | 81.7° | 0.0° |
| C09 | C07 | N06 | H3 | 179.5° | 5.6° |
| C07 | C09 | O10 | H5 | 179.8° | 180.0° |
| O08 | C07 | N06 | H3 | 0.0° | 174.5° |
