WTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| N02 | C04 | sing | 1.47Å | 1.47Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C05 | N06 | sing | 1.46Å | 1.48Å | |
| N06 | C07 | sing | 1.35Å | 1.47Å | |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C07 | C09 | sing | 1.48Å | 1.55Å | |
| C09 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C23 | sing | 1.41Å | 1.47Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.40Å | Aromatic |
| C11 | C21 | doub | 1.40Å | 1.46Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.62Å | Aromatic |
| C12 | C20 | doub | 1.35Å | 1.53Å | Aromatic |
| S13 | C14 | sing | 1.76Å | 1.58Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.56Å | Aromatic |
| C15 | O16 | sing | 1.38Å | 1.43Å | |
| C15 | C20 | sing | 1.40Å | 1.61Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | O19 | sing | 1.43Å | 1.46Å | |
| O19 | C20 | sing | 1.38Å | 1.43Å | |
| C21 | N22 | sing | 1.32Å | 1.41Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.41Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.45Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 112.3° | 111.0° |
| C01 | N02 | C04 | 110.0° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C03 | N02 | C04 | 111.8° | 111.0° |
| N02 | C03 | H031 | 109.5° | 109.4° |
| N02 | C03 | H032 | 109.5° | 109.5° |
| N02 | C03 | H033 | 109.5° | 109.5° |
| N02 | C04 | C05 | 118.6° | 109.4° |
| N02 | C04 | H041 | 106.5° | 109.5° |
| N02 | C04 | H042 | 104.4° | 109.5° |
| C04 | C05 | N06 | 116.3° | 109.5° |
| C05 | C04 | H041 | 106.5° | 109.5° |
| C05 | C04 | H042 | 104.4° | 109.4° |
| C04 | C05 | H051 | 107.3° | 109.5° |
| C04 | C05 | H052 | 105.7° | 109.5° |
| C05 | N06 | C07 | 120.7° | 120.0° |
| N06 | C05 | H051 | 107.2° | 109.5° |
| N06 | C05 | H052 | 105.7° | 109.5° |
| C05 | N06 | H06 | 119.6° | 120.0° |
| N06 | C07 | O08 | 121.3° | 120.0° |
| N06 | C07 | C09 | 117.4° | 120.0° |
| C07 | N06 | H06 | 119.7° | 120.0° |
| O08 | C07 | C09 | 121.3° | 120.0° |
| C07 | C09 | C10 | 118.8° | 120.5° |
| C07 | C09 | C23 | 120.6° | 120.5° |
| C10 | C09 | C23 | 120.6° | 118.9° |
| C09 | C10 | C11 | 119.5° | 118.2° |
| C09 | C10 | H10 | 120.2° | 120.9° |
| C09 | C23 | N22 | 119.7° | 120.6° |
| C09 | C23 | N24 | 121.3° | 119.6° |
| C10 | C11 | C12 | 121.6° | 120.4° |
| C10 | C11 | C21 | 119.7° | 119.2° |
| C11 | C10 | H10 | 120.3° | 120.9° |
| C12 | C11 | C21 | 118.6° | 120.4° |
| C11 | C12 | S13 | 127.2° | 125.0° |
| C11 | C12 | C20 | 124.7° | 125.0° |
| C11 | C21 | N22 | 120.8° | 121.0° |
| C11 | C21 | H21 | 119.6° | 119.5° |
| S13 | C12 | C20 | 108.0° | 110.0° |
| C12 | S13 | C14 | 107.3° | 91.1° |
| C12 | C20 | C15 | 108.4° | 114.1° |
| C12 | C20 | O19 | 131.4° | 124.4° |
| S13 | C14 | C15 | 108.3° | 110.4° |
| S13 | C14 | H14 | 125.9° | 124.8° |
| C14 | C15 | O16 | 132.9° | 124.2° |
| C14 | C15 | C20 | 108.0° | 114.4° |
| C15 | C14 | H14 | 125.9° | 124.9° |
| O16 | C15 | C20 | 119.1° | 121.4° |
| C15 | O16 | C17 | 113.2° | 114.5° |
| C15 | C20 | O19 | 120.2° | 121.5° |
| O16 | C17 | C18 | 113.7° | 109.2° |
| O16 | C17 | H171 | 108.1° | 109.5° |
| O16 | C17 | H172 | 107.1° | 109.5° |
| C17 | C18 | O19 | 113.3° | 109.2° |
| C18 | C17 | H171 | 108.1° | 109.6° |
| C18 | C17 | H172 | 107.1° | 109.5° |
| C17 | C18 | H181 | 108.2° | 109.5° |
| C17 | C18 | H182 | 107.3° | 109.5° |
| C18 | O19 | C20 | 114.0° | 114.5° |
| O19 | C18 | H181 | 108.2° | 109.5° |
| O19 | C18 | H182 | 107.3° | 109.5° |
| C21 | N22 | C23 | 119.8° | 122.0° |
| N22 | C21 | H21 | 119.6° | 119.5° |
| N22 | C23 | N24 | 119.0° | 119.7° |
| C23 | N24 | H241 | 109.5° | 120.0° |
| C23 | N24 | H242 | 109.4° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.4° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H041 | C04 | H042 | 117.0° | 109.5° |
| H051 | C05 | H052 | 115.0° | 109.4° |
| H171 | C17 | H172 | 112.9° | 109.5° |
| H181 | C18 | H182 | 112.5° | 109.6° |
| H241 | N24 | H242 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 124.2° | 123.9° |
| C01 | N02 | C04 | C05 | 160.5° | 170.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 68.9° | 60.0° |
| C01 | N02 | C03 | H032 | 171.0° | 180.0° |
| C01 | N02 | C03 | H033 | 51.0° | 60.0° |
| C01 | N02 | C04 | H041 | 79.5° | 70.0° |
| C01 | N02 | C04 | H042 | 44.9° | 50.0° |
| C03 | N02 | C04 | C05 | 35.0° | 66.1° |
| C03 | N02 | C01 | H011 | 130.6° | 56.0° |
| C03 | N02 | C01 | H012 | 109.4° | 176.0° |
| C03 | N02 | C01 | H013 | 10.6° | 63.9° |
| N02 | C03 | H031 | H032 | 120.0° | 120.0° |
| N02 | C03 | H031 | H033 | 120.0° | 120.0° |
| N02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C03 | N02 | C04 | H041 | 155.0° | 53.9° |
| C03 | N02 | C04 | H042 | 80.7° | 174.0° |
| N02 | C04 | C05 | H041 | 120.0° | 120.0° |
| N02 | C04 | C05 | H042 | 115.6° | 120.0° |
| N02 | C04 | C05 | N06 | 165.6° | 180.0° |
| C04 | N02 | C01 | H011 | 5.3° | 180.0° |
| C04 | N02 | C01 | H012 | 125.3° | 60.0° |
| C04 | N02 | C01 | H013 | 114.7° | 60.0° |
| C04 | N02 | C03 | H031 | 166.8° | 64.0° |
| C04 | N02 | C03 | H032 | 46.8° | 56.0° |
| C04 | N02 | C03 | H033 | 73.2° | 176.1° |
| N02 | C04 | H041 | H042 | 116.2° | 120.0° |
| N02 | C04 | C05 | H051 | 45.6° | 60.0° |
| N02 | C04 | C05 | H052 | 77.6° | 60.0° |
| C04 | C05 | N06 | H051 | 120.0° | 120.1° |
| C04 | C05 | N06 | H052 | 116.9° | 120.0° |
| C04 | C05 | N06 | C07 | 162.0° | 180.0° |
| C05 | C04 | H041 | H042 | 116.3° | 120.0° |
| C04 | C05 | H051 | H052 | 117.2° | 120.0° |
| C04 | C05 | N06 | H06 | 18.1° | 0.1° |
| C05 | N06 | C07 | H06 | 180.0° | 180.0° |
| C05 | N06 | C07 | O08 | 5.7° | 0.0° |
| C05 | N06 | C07 | C09 | 177.1° | 180.0° |
| N06 | C05 | C04 | H041 | 74.4° | 60.0° |
| N06 | C05 | C04 | H042 | 49.9° | 60.0° |
| N06 | C05 | H051 | H052 | 117.2° | 120.0° |
| N06 | C07 | O08 | C09 | 177.1° | 179.9° |
| N06 | C07 | C09 | C10 | 10.0° | 6.0° |
| N06 | C07 | C09 | C23 | 169.5° | 173.8° |
| C07 | N06 | C05 | H051 | 78.0° | 60.0° |
| C07 | N06 | C05 | H052 | 45.1° | 60.0° |
| O08 | C07 | C09 | C10 | 172.8° | 174.1° |
| O08 | C07 | C09 | C23 | 7.7° | 6.1° |
| O08 | C07 | N06 | H06 | 174.3° | 179.9° |
| C07 | C09 | C10 | C23 | 179.5° | 179.8° |
| C07 | C09 | C10 | C11 | 178.4° | 180.0° |
| C07 | C09 | C23 | N22 | 178.4° | 179.7° |
| C07 | C09 | C23 | N24 | 2.7° | 0.0° |
| C09 | C07 | N06 | H06 | 2.9° | 0.0° |
| C07 | C09 | C10 | H10 | 1.6° | 0.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 178.4° | 180.0° |
| C09 | C10 | C11 | C21 | 0.6° | 0.0° |
| C10 | C09 | C23 | N22 | 1.1° | 0.6° |
| C10 | C09 | C23 | N24 | 177.8° | 179.8° |
| C23 | C09 | C10 | C11 | 1.1° | 0.2° |
| C09 | C23 | N22 | C21 | 0.6° | 0.6° |
| C09 | C23 | N22 | N24 | 179.0° | 179.7° |
| C23 | C09 | C10 | H10 | 178.9° | 179.8° |
| C09 | C23 | N24 | H241 | 19.1° | 5.5° |
| C09 | C23 | N24 | H242 | 100.9° | 174.5° |
| C10 | C11 | C12 | C21 | 179.0° | 180.0° |
| C10 | C11 | C12 | S13 | 8.7° | 0.1° |
| C10 | C11 | C12 | C20 | 172.9° | 179.7° |
| C10 | C11 | C21 | N22 | 0.1° | 0.0° |
| C10 | C11 | C21 | H21 | 179.9° | 180.0° |
| C11 | C12 | S13 | C20 | 178.6° | 179.7° |
| C11 | C12 | S13 | C14 | 179.4° | 179.9° |
| C11 | C12 | C20 | C15 | 179.4° | 179.9° |
| C11 | C12 | C20 | O19 | 0.7° | 1.0° |
| C12 | C11 | C21 | N22 | 178.9° | 180.0° |
| C12 | C11 | C10 | H10 | 1.6° | 0.0° |
| C12 | C11 | C21 | H21 | 1.1° | 0.0° |
| C21 | C11 | C12 | S13 | 170.3° | 180.0° |
| C21 | C11 | C12 | C20 | 8.1° | 0.3° |
| C11 | C21 | N22 | H21 | 180.0° | 180.0° |
| C11 | C21 | N22 | C23 | 0.1° | 0.3° |
| C21 | C11 | C10 | H10 | 179.4° | 180.0° |
| C12 | S13 | C14 | C15 | 0.4° | 0.0° |
| S13 | C12 | C20 | C15 | 0.7° | 0.4° |
| S13 | C12 | C20 | O19 | 179.4° | 179.3° |
| C12 | S13 | C14 | H14 | 179.6° | 180.0° |
| C20 | C12 | S13 | C14 | 0.7° | 0.2° |
| C12 | C20 | C15 | C14 | 0.5° | 0.4° |
| C12 | C20 | C15 | O16 | 179.1° | 179.9° |
| C12 | C20 | C15 | O19 | 179.9° | 179.0° |
| C12 | C20 | O19 | C18 | 167.6° | 162.9° |
| S13 | C14 | C15 | H14 | 180.0° | 180.0° |
| S13 | C14 | C15 | O16 | 178.4° | 179.9° |
| S13 | C14 | C15 | C20 | 0.0° | 0.2° |
| C14 | C15 | O16 | C20 | 178.2° | 179.7° |
| C14 | C15 | O16 | C17 | 162.5° | 163.4° |
| C14 | C15 | C20 | O19 | 179.6° | 179.4° |
| C15 | O16 | C17 | C18 | 48.2° | 46.6° |
| O16 | C15 | C20 | O19 | 0.9° | 0.9° |
| O16 | C15 | C14 | H14 | 1.5° | 0.1° |
| C15 | O16 | C17 | H171 | 168.2° | 166.6° |
| C15 | O16 | C17 | H172 | 70.0° | 73.3° |
| C20 | C15 | O16 | C17 | 19.3° | 16.3° |
| C15 | C20 | O19 | C18 | 12.5° | 16.0° |
| C20 | C15 | C14 | H14 | 179.9° | 179.8° |
| O16 | C17 | C18 | H171 | 120.0° | 120.0° |
| O16 | C17 | C18 | H172 | 118.1° | 119.9° |
| O16 | C17 | C18 | O19 | 61.8° | 62.4° |
| O16 | C17 | H171 | H172 | 118.3° | 120.1° |
| O16 | C17 | C18 | H181 | 58.2° | 57.5° |
| O16 | C17 | C18 | H182 | 179.9° | 177.6° |
| C17 | C18 | O19 | H181 | 120.0° | 119.9° |
| C17 | C18 | O19 | H182 | 118.3° | 119.9° |
| C17 | C18 | O19 | C20 | 40.5° | 46.3° |
| C18 | C17 | H171 | H172 | 118.3° | 120.1° |
| C17 | C18 | H181 | H182 | 118.4° | 120.1° |
| O19 | C18 | C17 | H171 | 178.2° | 177.6° |
| O19 | C18 | C17 | H172 | 56.3° | 57.5° |
| O19 | C18 | H181 | H182 | 118.4° | 120.2° |
| C20 | O19 | C18 | H181 | 79.5° | 73.6° |
| C20 | O19 | C18 | H182 | 158.8° | 166.3° |
| C21 | N22 | C23 | N24 | 178.4° | 179.7° |
| C23 | N22 | C21 | H21 | 179.9° | 179.7° |
| N22 | C23 | N24 | H241 | 159.8° | 174.2° |
| N22 | C23 | N24 | H242 | 80.2° | 5.8° |
| C23 | N24 | H241 | H242 | 120.0° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | H032 | H033 | 119.9° | 120.0° |
| H041 | C04 | C05 | H051 | 165.6° | 180.0° |
| H041 | C04 | C05 | H052 | 42.4° | 60.0° |
| H042 | C04 | C05 | H051 | 70.1° | 60.0° |
| H042 | C04 | C05 | H052 | 166.8° | 180.0° |
| H051 | C05 | N06 | H06 | 101.9° | 120.0° |
| H052 | C05 | N06 | H06 | 134.9° | 120.1° |
| H171 | C17 | C18 | H181 | 61.8° | 62.5° |
| H171 | C17 | C18 | H182 | 59.9° | 57.7° |
| H172 | C17 | C18 | H181 | 176.3° | 177.4° |
| H172 | C17 | C18 | H182 | 62.0° | 62.5° |
