UGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.43Å | |
| C02 | C03 | doub | 1.36Å | 1.43Å | Aromatic |
| C02 | C06 | sing | 1.45Å | 1.51Å | Aromatic |
| C03 | S04 | sing | 1.75Å | 1.67Å | Aromatic |
| C03 | C21 | sing | 1.43Å | 1.49Å | |
| S04 | C05 | sing | 1.76Å | 1.66Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | N20 | doub | 1.34Å | 1.35Å | Aromatic |
| C06 | C07 | doub | 1.42Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.49Å | |
| C07 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.73Å | |
| C15 | C16 | sing | 1.43Å | 1.49Å | |
| C15 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | N17 | trip | 1.14Å | 1.14Å | |
| C18 | N19 | sing | 1.38Å | 1.43Å | |
| C18 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | N22 | trip | 1.14Å | 1.14Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 124.4° | 123.0° |
| N01 | C02 | C06 | 127.0° | 122.9° |
| C02 | N01 | H011 | 109.5° | 119.9° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C03 | C02 | C06 | 108.7° | 114.1° |
| C02 | C03 | S04 | 109.2° | 111.0° |
| C02 | C03 | C21 | 125.3° | 124.5° |
| C02 | C06 | C05 | 114.8° | 112.3° |
| C02 | C06 | C07 | 127.2° | 129.0° |
| S04 | C03 | C21 | 125.5° | 124.5° |
| C03 | S04 | C05 | 100.0° | 92.5° |
| C03 | C21 | N22 | 179.9° | 180.0° |
| S04 | C05 | C06 | 107.3° | 110.0° |
| S04 | C05 | N20 | 130.6° | 129.5° |
| C06 | C05 | N20 | 122.1° | 120.4° |
| C05 | C06 | C07 | 118.0° | 118.7° |
| C05 | N20 | C18 | 121.1° | 122.7° |
| C06 | C07 | C08 | 122.6° | 120.8° |
| C06 | C07 | C15 | 118.6° | 118.5° |
| C08 | C07 | C15 | 118.8° | 120.7° |
| C07 | C08 | C09 | 120.1° | 120.1° |
| C07 | C08 | C13 | 119.8° | 120.2° |
| C07 | C15 | C16 | 119.8° | 120.6° |
| C07 | C15 | C18 | 120.2° | 118.8° |
| C09 | C08 | C13 | 120.1° | 119.7° |
| C08 | C09 | C10 | 119.9° | 119.9° |
| C08 | C09 | H09 | 120.0° | 120.1° |
| C08 | C13 | C12 | 119.9° | 119.8° |
| C08 | C13 | CL | 120.2° | 120.1° |
| C09 | C10 | C11 | 119.9° | 120.1° |
| C10 | C09 | H09 | 120.0° | 120.0° |
| C09 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.3° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | H11 | 119.9° | 119.8° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | CL | 119.8° | 120.1° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C16 | C15 | C18 | 120.0° | 120.6° |
| C15 | C16 | N17 | 179.9° | 180.0° |
| C15 | C18 | N19 | 120.5° | 119.6° |
| C15 | C18 | N20 | 120.1° | 120.8° |
| N19 | C18 | N20 | 119.4° | 119.6° |
| C18 | N19 | H191 | 109.5° | 120.0° |
| C18 | N19 | H192 | 109.5° | 120.0° |
| H011 | N01 | H012 | 109.5° | 120.0° |
| H191 | N19 | H192 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C06 | 179.7° | 179.8° |
| N01 | C02 | C03 | S04 | 179.9° | 180.0° |
| N01 | C02 | C03 | C21 | 0.2° | 0.0° |
| N01 | C02 | C06 | C05 | 179.8° | 179.8° |
| N01 | C02 | C06 | C07 | 0.3° | 0.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.8° |
| C02 | C03 | S04 | C21 | 179.9° | 180.0° |
| C02 | C03 | S04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C06 | C05 | 0.1° | 0.4° |
| C03 | C02 | C06 | C07 | 180.0° | 179.8° |
| C02 | C03 | C21 | N22 | 9.4° | 113.0° |
| C03 | C02 | N01 | H011 | 180.0° | 0.1° |
| C03 | C02 | N01 | H012 | 60.0° | 179.7° |
| C06 | C02 | C03 | S04 | 0.1° | 0.2° |
| C06 | C02 | C03 | C21 | 179.9° | 179.8° |
| C02 | C06 | C05 | S04 | 0.0° | 0.4° |
| C02 | C06 | C05 | C07 | 180.0° | 179.9° |
| C02 | C06 | C05 | N20 | 179.9° | 179.8° |
| C02 | C06 | C07 | C08 | 0.2° | 0.1° |
| C02 | C06 | C07 | C15 | 179.9° | 180.0° |
| C06 | C02 | N01 | H011 | 0.3° | 179.7° |
| C06 | C02 | N01 | H012 | 120.3° | 0.5° |
| C03 | S04 | C05 | C06 | 0.1° | 0.3° |
| C03 | S04 | C05 | N20 | 180.0° | 180.0° |
| S04 | C03 | C21 | N22 | 170.7° | 67.1° |
| C21 | C03 | S04 | C05 | 179.9° | 180.0° |
| S04 | C05 | C06 | N20 | 179.9° | 179.8° |
| S04 | C05 | C06 | C07 | 179.9° | 179.7° |
| S04 | C05 | N20 | C18 | 179.9° | 179.2° |
| C05 | C06 | C07 | C08 | 179.9° | 179.8° |
| C05 | C06 | C07 | C15 | 0.1° | 0.2° |
| C06 | C05 | N20 | C18 | 0.1° | 0.5° |
| N20 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | N20 | C18 | C15 | 0.1° | 0.7° |
| C05 | N20 | C18 | N19 | 180.0° | 179.7° |
| C06 | C07 | C08 | C15 | 179.9° | 179.9° |
| C06 | C07 | C08 | C09 | 88.6° | 89.9° |
| C06 | C07 | C08 | C13 | 91.5° | 90.3° |
| C06 | C07 | C15 | C16 | 180.0° | 180.0° |
| C06 | C07 | C15 | C18 | 0.1° | 0.0° |
| C07 | C08 | C09 | C13 | 179.9° | 179.8° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 179.8° | 179.7° |
| C07 | C08 | C13 | CL | 0.2° | 0.0° |
| C08 | C07 | C15 | C16 | 0.1° | 0.0° |
| C08 | C07 | C15 | C18 | 179.9° | 180.0° |
| C07 | C08 | C09 | H09 | 0.2° | 0.0° |
| C15 | C07 | C08 | C09 | 91.5° | 90.0° |
| C15 | C07 | C08 | C13 | 88.4° | 89.8° |
| C07 | C15 | C16 | C18 | 180.0° | 180.0° |
| C07 | C15 | C16 | N17 | 176.3° | 9.2° |
| C07 | C15 | C18 | N19 | 180.0° | 180.0° |
| C07 | C15 | C18 | N20 | 0.1° | 0.5° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C13 | C12 | 0.2° | 0.5° |
| C09 | C08 | C13 | CL | 179.9° | 179.7° |
| C08 | C09 | C10 | H10 | 179.9° | 180.0° |
| C13 | C08 | C09 | C10 | 0.1° | 0.2° |
| C08 | C13 | C12 | C11 | 0.3° | 0.6° |
| C08 | C13 | C12 | CL | 180.0° | 179.7° |
| C13 | C08 | C09 | H09 | 179.9° | 179.7° |
| C08 | C13 | C12 | H12 | 179.7° | 179.8° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C09 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C10 | C09 | H09 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | CL | 179.8° | 179.7° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| CL | C13 | C12 | H12 | 0.2° | 0.0° |
| C16 | C15 | C18 | N19 | 0.1° | 0.0° |
| C16 | C15 | C18 | N20 | 180.0° | 179.5° |
| C18 | C15 | C16 | N17 | 3.7° | 170.8° |
| C15 | C18 | N19 | N20 | 179.9° | 179.6° |
| C15 | C18 | N19 | H191 | 179.9° | 0.1° |
| C15 | C18 | N19 | H192 | 59.9° | 180.0° |
| C18 | N19 | H191 | H192 | 120.0° | 180.0° |
| N20 | C18 | N19 | H191 | 0.0° | 179.5° |
| N20 | C18 | N19 | H192 | 120.0° | 0.4° |
| H09 | C09 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
