WBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N11 | C09 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | O16 | sing | 1.43Å | 1.40Å | |
| C14 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | P17 | doub | 1.48Å | 1.52Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| O16 | P17 | sing | 1.61Å | 1.65Å | |
| C07 | O08 | sing | 1.36Å | 1.40Å | |
| P17 | O18 | sing | 1.61Å | 1.51Å | |
| P17 | O19 | sing | 1.61Å | 1.51Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| N04 | C03 | doub | 1.30Å | 1.24Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C02 | C01 | doub | 1.33Å | 1.32Å | |
| C03 | C21 | sing | 1.49Å | 1.52Å | |
| O23 | C21 | doub | 1.21Å | 1.26Å | |
| C21 | O22 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O08 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å | |
| O22 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C12 | C14 | 121.5° | 120.9° |
| C12 | N11 | C09 | 121.2° | 121.8° |
| N11 | C12 | H11 | 119.3° | 119.5° |
| C12 | C14 | C15 | 120.6° | 120.4° |
| C12 | C14 | C06 | 118.5° | 119.2° |
| C14 | C12 | H11 | 119.2° | 119.6° |
| N11 | C09 | C10 | 119.1° | 119.7° |
| N11 | C09 | C07 | 121.6° | 120.7° |
| C14 | C15 | O16 | 107.8° | 109.5° |
| C15 | C14 | C06 | 120.9° | 120.4° |
| C14 | C15 | H4 | 109.9° | 109.5° |
| C14 | C15 | H5 | 109.9° | 109.5° |
| C15 | O16 | P17 | 119.9° | 123.0° |
| O16 | C15 | H4 | 109.9° | 109.5° |
| O16 | C15 | H5 | 109.9° | 109.5° |
| C14 | C06 | C07 | 119.0° | 118.4° |
| C14 | C06 | C05 | 117.3° | 120.8° |
| O20 | P17 | O16 | 108.3° | 109.5° |
| O20 | P17 | O18 | 110.6° | 109.5° |
| O20 | P17 | O19 | 109.6° | 109.5° |
| C10 | C09 | C07 | 119.3° | 119.7° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.4° | 109.5° |
| C09 | C07 | C06 | 118.2° | 119.0° |
| C09 | C07 | O08 | 118.1° | 120.4° |
| C07 | C06 | C05 | 123.7° | 120.7° |
| C06 | C07 | O08 | 123.7° | 120.5° |
| C06 | C05 | N04 | 112.1° | 109.5° |
| C06 | C05 | H9 | 108.8° | 109.5° |
| C06 | C05 | H10 | 108.8° | 109.5° |
| O16 | P17 | O18 | 109.6° | 109.5° |
| O16 | P17 | O19 | 109.4° | 109.5° |
| C07 | O08 | H12 | 109.5° | 114.0° |
| O18 | P17 | O19 | 109.3° | 109.4° |
| P17 | O18 | H13 | 109.5° | 114.0° |
| P17 | O19 | H14 | 109.5° | 114.0° |
| C05 | N04 | C03 | 121.4° | 120.0° |
| N04 | C05 | H9 | 108.8° | 109.5° |
| N04 | C05 | H10 | 108.8° | 109.5° |
| N04 | C03 | C02 | 120.5° | 120.0° |
| N04 | C03 | C21 | 117.9° | 120.0° |
| C03 | C02 | C01 | 121.4° | 120.0° |
| C02 | C03 | C21 | 121.7° | 120.0° |
| C03 | C02 | H8 | 119.3° | 120.0° |
| C02 | C01 | H6 | 120.0° | 120.0° |
| C02 | C01 | H7 | 120.0° | 120.0° |
| C01 | C02 | H8 | 119.3° | 120.0° |
| C03 | C21 | O23 | 118.9° | 120.0° |
| C03 | C21 | O22 | 120.5° | 120.0° |
| O23 | C21 | O22 | 120.6° | 120.0° |
| C21 | O22 | H15 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 120.0° | 120.1° |
| H9 | C05 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C12 | C14 | H11 | 180.0° | 179.2° |
| N11 | C12 | C14 | C15 | 179.8° | 179.4° |
| N11 | C12 | C14 | C06 | 0.1° | 0.5° |
| C12 | N11 | C09 | C10 | 179.9° | 179.4° |
| C12 | N11 | C09 | C07 | 0.1° | 0.6° |
| C14 | C12 | N11 | C09 | 0.1° | 0.9° |
| C12 | C14 | C15 | C06 | 179.9° | 180.0° |
| C12 | C14 | C15 | O16 | 87.2° | 4.8° |
| C12 | C14 | C06 | C07 | 0.1° | 0.1° |
| C12 | C14 | C06 | C05 | 179.9° | 179.8° |
| C12 | C14 | C15 | H4 | 32.5° | 115.2° |
| C12 | C14 | C15 | H5 | 153.1° | 124.8° |
| N11 | C09 | C10 | C07 | 180.0° | 180.0° |
| N11 | C09 | C07 | C06 | 0.1° | 0.0° |
| N11 | C09 | C07 | O08 | 179.9° | 179.9° |
| N11 | C09 | C10 | H1 | 0.0° | 90.0° |
| N11 | C09 | C10 | H2 | 120.0° | 29.9° |
| N11 | C09 | C10 | H3 | 120.0° | 150.0° |
| C09 | N11 | C12 | H11 | 179.9° | 180.0° |
| C14 | C15 | O16 | H4 | 119.8° | 120.0° |
| C14 | C15 | O16 | H5 | 119.7° | 120.0° |
| C15 | C14 | C06 | C07 | 179.8° | 180.0° |
| C15 | C14 | C06 | C05 | 0.2° | 0.3° |
| C14 | C15 | O16 | P17 | 151.2° | 180.0° |
| C14 | C15 | H4 | H5 | 120.8° | 120.0° |
| C15 | C14 | C12 | H11 | 0.2° | 0.3° |
| O16 | C15 | C14 | C06 | 92.7° | 175.2° |
| C15 | O16 | P17 | O20 | 62.2° | 55.0° |
| C15 | O16 | P17 | O18 | 58.6° | 65.0° |
| C15 | O16 | P17 | O19 | 178.5° | 175.0° |
| O16 | C15 | H4 | H5 | 120.8° | 120.0° |
| C14 | C06 | C07 | C09 | 0.1° | 0.3° |
| C14 | C06 | C07 | C05 | 180.0° | 179.7° |
| C14 | C06 | C07 | O08 | 179.9° | 179.8° |
| C14 | C06 | C05 | N04 | 171.8° | 85.7° |
| C06 | C14 | C15 | H4 | 147.6° | 64.9° |
| C06 | C14 | C15 | H5 | 27.0° | 55.1° |
| C14 | C06 | C05 | H9 | 67.8° | 34.3° |
| C14 | C06 | C05 | H10 | 51.4° | 154.3° |
| C06 | C14 | C12 | H11 | 179.9° | 179.7° |
| O20 | P17 | O16 | O18 | 120.7° | 120.0° |
| O20 | P17 | O16 | O19 | 119.4° | 120.0° |
| O20 | P17 | O18 | O19 | 120.7° | 120.0° |
| O20 | P17 | O18 | H13 | 0.0° | 180.0° |
| O20 | P17 | O19 | H14 | 0.0° | 60.0° |
| C10 | C09 | C07 | C06 | 179.9° | 180.0° |
| C10 | C09 | C07 | O08 | 0.1° | 0.1° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C09 | C07 | C06 | O08 | 179.8° | 179.9° |
| C09 | C07 | C06 | C05 | 179.9° | 180.0° |
| C07 | C09 | C10 | H1 | 180.0° | 90.0° |
| C07 | C09 | C10 | H2 | 60.0° | 150.1° |
| C07 | C09 | C10 | H3 | 60.0° | 30.0° |
| C09 | C07 | O08 | H12 | 180.0° | 90.1° |
| C07 | C06 | C05 | N04 | 8.2° | 94.6° |
| C07 | C06 | C05 | H9 | 112.2° | 145.4° |
| C07 | C06 | C05 | H10 | 128.6° | 25.4° |
| C06 | C07 | O08 | H12 | 0.2° | 90.0° |
| C05 | C06 | C07 | O08 | 0.1° | 0.1° |
| C06 | C05 | N04 | H9 | 120.4° | 120.0° |
| C06 | C05 | N04 | H10 | 120.4° | 120.1° |
| C06 | C05 | N04 | C03 | 171.2° | 119.1° |
| C06 | C05 | H9 | H10 | 118.8° | 120.0° |
| O16 | P17 | O18 | O19 | 120.0° | 120.0° |
| P17 | O16 | C15 | H4 | 89.1° | 60.0° |
| P17 | O16 | C15 | H5 | 31.4° | 60.0° |
| O16 | P17 | O18 | H13 | 119.3° | 59.9° |
| O16 | P17 | O19 | H14 | 118.6° | 180.0° |
| O18 | P17 | O19 | H14 | 121.4° | 60.0° |
| O19 | P17 | O18 | H13 | 120.8° | 60.1° |
| C05 | N04 | C03 | C02 | 0.5° | 6.5° |
| C05 | N04 | C03 | C21 | 180.0° | 173.5° |
| N04 | C05 | H9 | H10 | 118.8° | 120.0° |
| N04 | C03 | C02 | C21 | 179.5° | 180.0° |
| N04 | C03 | C02 | C01 | 166.0° | 174.6° |
| N04 | C03 | C21 | O23 | 34.7° | 174.2° |
| N04 | C03 | C21 | O22 | 144.6° | 5.8° |
| N04 | C03 | C02 | H8 | 14.0° | 5.4° |
| C03 | N04 | C05 | H9 | 68.4° | 0.9° |
| C03 | N04 | C05 | H10 | 50.9° | 120.8° |
| C03 | C02 | C01 | H8 | 180.0° | 180.0° |
| C02 | C03 | C21 | O23 | 144.7° | 5.8° |
| C02 | C03 | C21 | O22 | 35.9° | 174.2° |
| C03 | C02 | C01 | H6 | 0.0° | 174.3° |
| C03 | C02 | C01 | H7 | 180.0° | 5.6° |
| C01 | C02 | C03 | C21 | 13.5° | 5.4° |
| C02 | C01 | H6 | H7 | 180.0° | 179.9° |
| C03 | C21 | O23 | O22 | 179.3° | 180.0° |
| C21 | C03 | C02 | H8 | 166.5° | 174.5° |
| C03 | C21 | O22 | H15 | 179.3° | 180.0° |
| O23 | C21 | O22 | H15 | 0.0° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H6 | C01 | C02 | H8 | 180.0° | 5.7° |
| H7 | C01 | C02 | H8 | 0.0° | 174.4° |
