UJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | doub | 1.38Å | 1.44Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.50Å | |
| N17 | C02 | doub | 1.31Å | 1.30Å | |
| C04 | C05 | sing | 1.39Å | 1.53Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.44Å | Aromatic |
| C05 | C12 | doub | 1.35Å | 1.46Å | Aromatic |
| C02 | C03 | sing | 1.47Å | 1.54Å | |
| C02 | N01 | sing | 1.38Å | 1.47Å | |
| C03 | S16 | sing | 1.76Å | 1.65Å | Aromatic |
| C12 | S16 | sing | 1.71Å | 1.62Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 1.01Å | 1.00Å | |
| N15 | H152 | sing | 1.01Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 119.7° | 120.1° |
| C08 | C09 | C10 | 119.9° | 120.3° |
| C09 | C08 | H081 | 120.1° | 119.9° |
| C08 | C09 | H091 | 120.0° | 119.9° |
| C08 | C07 | C06 | 120.7° | 119.9° |
| C08 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | H081 | 120.2° | 120.0° |
| C09 | C10 | C11 | 120.3° | 120.1° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C09 | H091 | 120.1° | 119.8° |
| C07 | C06 | C11 | 119.8° | 119.7° |
| C07 | C06 | C05 | 118.1° | 120.1° |
| C06 | C07 | H071 | 119.7° | 120.1° |
| C10 | C11 | C06 | 119.6° | 119.9° |
| C11 | C10 | H101 | 119.9° | 119.9° |
| C10 | C11 | H111 | 120.2° | 120.1° |
| C11 | C06 | C05 | 122.0° | 120.1° |
| C06 | C11 | H111 | 120.2° | 120.0° |
| C06 | C05 | C04 | 123.3° | 122.7° |
| C06 | C05 | C12 | 127.0° | 122.7° |
| N17 | C02 | C03 | 117.9° | 120.1° |
| N17 | C02 | N01 | 121.4° | 120.0° |
| C02 | N17 | H171 | 112.0° | 120.0° |
| C05 | C04 | C03 | 110.0° | 113.5° |
| C04 | C05 | C12 | 109.7° | 114.5° |
| C05 | C04 | H041 | 125.0° | 123.3° |
| C04 | C03 | C02 | 122.2° | 125.2° |
| C04 | C03 | S16 | 110.0° | 109.5° |
| C03 | C04 | H041 | 125.0° | 123.3° |
| C05 | C12 | S16 | 110.1° | 110.7° |
| C05 | C12 | C13 | 122.5° | 124.6° |
| C03 | C02 | N01 | 120.7° | 119.9° |
| C02 | C03 | S16 | 127.8° | 125.3° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C02 | N01 | H2 | 120.0° | 120.0° |
| C03 | S16 | C12 | 100.1° | 91.7° |
| S16 | C12 | C13 | 127.4° | 124.7° |
| C12 | C13 | C14 | 115.3° | 109.5° |
| C12 | C13 | H131 | 108.0° | 109.4° |
| C12 | C13 | H132 | 108.0° | 109.5° |
| C13 | C14 | N15 | 108.2° | 109.4° |
| C14 | C13 | H131 | 108.0° | 109.5° |
| C14 | C13 | H132 | 108.0° | 109.5° |
| C13 | C14 | H142 | 109.8° | 109.4° |
| C13 | C14 | H141 | 109.8° | 109.5° |
| N15 | C14 | H142 | 109.8° | 109.5° |
| N15 | C14 | H141 | 109.8° | 109.5° |
| C14 | N15 | H1 | 109.5° | 111.0° |
| C14 | N15 | H152 | 109.4° | 111.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H011 | N01 | H2 | 120.0° | 120.0° |
| H1 | N15 | H152 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | H081 | 180.0° | 179.4° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.9° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H101 | 180.0° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.0° | 0.6° |
| C08 | C07 | C06 | H071 | 180.0° | 179.3° |
| C08 | C07 | C06 | C11 | 0.0° | 0.6° |
| C08 | C07 | C06 | C05 | 180.0° | 179.5° |
| C07 | C08 | C09 | H091 | 180.0° | 179.4° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C06 | 0.0° | 0.3° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C09 | C10 | C11 | H111 | 180.0° | 179.7° |
| C07 | C06 | C11 | C10 | 0.0° | 0.1° |
| C07 | C06 | C11 | C05 | 179.9° | 179.9° |
| C07 | C06 | C05 | C04 | 40.1° | 123.8° |
| C07 | C06 | C05 | C12 | 138.3° | 56.2° |
| C06 | C07 | C08 | H081 | 180.0° | 179.7° |
| C07 | C06 | C11 | H111 | 180.0° | 180.0° |
| C10 | C11 | C06 | H111 | 180.0° | 180.0° |
| C10 | C11 | C06 | C05 | 179.9° | 180.0° |
| C11 | C10 | C09 | H091 | 180.0° | 180.0° |
| C11 | C06 | C05 | C04 | 140.0° | 56.1° |
| C11 | C06 | C05 | C12 | 41.6° | 123.9° |
| C06 | C11 | C10 | H101 | 180.0° | 180.0° |
| C11 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C05 | C04 | C12 | 178.6° | 180.0° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C06 | C05 | C12 | S16 | 179.1° | 179.7° |
| C06 | C05 | C12 | C13 | 1.1° | 0.0° |
| C06 | C05 | C04 | H041 | 0.4° | 0.0° |
| C05 | C06 | C07 | H071 | 0.0° | 0.1° |
| C05 | C06 | C11 | H111 | 0.1° | 0.1° |
| N17 | C02 | C03 | C04 | 7.0° | 0.2° |
| N17 | C02 | C03 | N01 | 179.4° | 179.9° |
| N17 | C02 | C03 | S16 | 172.1° | 179.9° |
| N17 | C02 | N01 | H011 | 179.3° | 180.0° |
| N17 | C02 | N01 | H2 | 0.6° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C05 | C04 | C03 | S16 | 0.9° | 0.3° |
| C04 | C05 | C12 | S16 | 0.6° | 0.3° |
| C04 | C05 | C12 | C13 | 179.6° | 180.0° |
| C03 | C04 | C05 | C12 | 0.9° | 0.0° |
| C04 | C03 | C02 | S16 | 179.1° | 179.7° |
| C04 | C03 | C02 | N01 | 173.6° | 179.7° |
| C04 | C03 | S16 | C12 | 0.5° | 0.4° |
| C05 | C12 | S16 | C03 | 0.1° | 0.4° |
| C05 | C12 | S16 | C13 | 179.8° | 179.7° |
| C05 | C12 | C13 | C14 | 174.5° | 90.4° |
| C05 | C12 | C13 | H131 | 53.7° | 149.6° |
| C05 | C12 | C13 | H132 | 64.7° | 29.6° |
| C12 | C05 | C04 | H041 | 179.1° | 179.9° |
| C02 | C03 | S16 | C12 | 179.7° | 179.9° |
| C02 | C03 | C04 | H041 | 0.1° | 0.0° |
| C03 | C02 | N01 | H011 | 0.0° | 0.0° |
| C03 | C02 | N17 | H171 | 179.3° | 180.0° |
| C03 | C02 | N01 | H2 | 180.0° | 180.0° |
| N01 | C02 | C03 | S16 | 7.3° | 0.0° |
| C02 | N01 | H011 | H2 | 180.0° | 180.0° |
| N01 | C02 | N17 | H171 | 0.0° | 0.1° |
| C03 | S16 | C12 | C13 | 179.8° | 179.9° |
| S16 | C03 | C04 | H041 | 179.1° | 179.8° |
| S16 | C12 | C13 | C14 | 5.3° | 89.2° |
| S16 | C12 | C13 | H131 | 126.1° | 30.7° |
| S16 | C12 | C13 | H132 | 115.6° | 150.8° |
| C12 | C13 | C14 | H131 | 120.9° | 119.9° |
| C12 | C13 | C14 | H132 | 120.8° | 120.0° |
| C12 | C13 | C14 | N15 | 159.7° | 176.2° |
| C12 | C13 | H131 | H132 | 117.3° | 120.0° |
| C12 | C13 | C14 | H142 | 80.5° | 63.8° |
| C12 | C13 | C14 | H141 | 39.9° | 56.2° |
| C13 | C14 | N15 | H142 | 119.8° | 120.0° |
| C13 | C14 | N15 | H141 | 119.8° | 120.0° |
| C14 | C13 | H131 | H132 | 117.3° | 120.1° |
| C13 | C14 | H142 | H141 | 120.6° | 120.0° |
| C13 | C14 | N15 | H1 | 180.0° | 56.0° |
| C13 | C14 | N15 | H152 | 60.0° | 180.0° |
| N15 | C14 | C13 | H131 | 38.8° | 56.3° |
| N15 | C14 | C13 | H132 | 79.5° | 63.8° |
| N15 | C14 | H142 | H141 | 120.6° | 120.0° |
| C14 | N15 | H1 | H152 | 120.0° | 124.0° |
| H101 | C10 | C09 | H091 | 0.0° | 0.3° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H131 | C13 | C14 | H142 | 158.6° | 176.3° |
| H131 | C13 | C14 | H141 | 81.0° | 63.7° |
| H132 | C13 | C14 | H142 | 40.3° | 56.2° |
| H132 | C13 | C14 | H141 | 160.7° | 176.2° |
| H071 | C07 | C08 | H081 | 0.0° | 0.4° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H142 | C14 | N15 | H1 | 60.1° | 64.0° |
| H142 | C14 | N15 | H152 | 179.8° | 60.1° |
| H141 | C14 | N15 | H1 | 60.2° | 176.0° |
| H141 | C14 | N15 | H152 | 59.8° | 60.0° |
