WMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C15 | O16 | sing | 1.43Å | 1.39Å | |
| N13 | C02 | sing | 1.35Å | 1.43Å | |
| O01 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | C03 | sing | 1.48Å | 1.52Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.40Å | |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.78Å | |
| N08 | S07 | sing | 1.66Å | 1.62Å | |
| O10 | S07 | doub | 1.42Å | 1.43Å | |
| S07 | O09 | doub | 1.42Å | 1.46Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N08 | H1 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N13 | 114.7° | 109.4° |
| C14 | C15 | O16 | 109.8° | 109.5° |
| C15 | C14 | H141 | 108.1° | 109.5° |
| C15 | C14 | H142 | 108.2° | 109.5° |
| C14 | C15 | H151 | 109.4° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | N13 | C02 | 118.3° | 119.9° |
| N13 | C14 | H141 | 108.2° | 109.5° |
| N13 | C14 | H142 | 108.2° | 109.5° |
| C14 | N13 | H131 | 120.8° | 120.0° |
| C15 | O16 | C17 | 117.1° | 114.0° |
| O16 | C15 | H151 | 109.4° | 109.5° |
| O16 | C15 | H152 | 109.4° | 109.4° |
| N13 | C02 | O01 | 122.2° | 120.1° |
| N13 | C02 | C03 | 118.9° | 119.9° |
| C02 | N13 | H131 | 120.9° | 120.0° |
| O01 | C02 | C03 | 118.9° | 120.0° |
| C02 | C03 | C04 | 121.8° | 120.1° |
| C02 | C03 | C12 | 118.1° | 120.1° |
| C04 | C03 | C12 | 120.1° | 119.7° |
| C03 | C04 | C05 | 120.4° | 119.8° |
| C03 | C04 | H041 | 119.8° | 120.1° |
| C03 | C12 | C11 | 119.3° | 119.8° |
| C03 | C12 | H121 | 120.4° | 120.1° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.5° | 109.5° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| C04 | C05 | C06 | 119.3° | 120.2° |
| C05 | C04 | H041 | 119.8° | 120.1° |
| C04 | C05 | H051 | 120.3° | 119.9° |
| C12 | C11 | C06 | 121.1° | 120.1° |
| C12 | C11 | H111 | 119.4° | 119.9° |
| C11 | C12 | H121 | 120.3° | 120.0° |
| C05 | C06 | C11 | 119.7° | 120.3° |
| C05 | C06 | S07 | 120.2° | 119.9° |
| C06 | C05 | H051 | 120.4° | 119.9° |
| C11 | C06 | S07 | 120.0° | 119.8° |
| C06 | C11 | H111 | 119.5° | 119.9° |
| C06 | S07 | N08 | 107.6° | 107.2° |
| C06 | S07 | O10 | 105.4° | 106.4° |
| C06 | S07 | O09 | 106.6° | 106.4° |
| N08 | S07 | O10 | 111.3° | 106.4° |
| N08 | S07 | O09 | 113.2° | 106.4° |
| S07 | N08 | H1 | 109.5° | 120.0° |
| S07 | N08 | H081 | 109.5° | 120.0° |
| O10 | S07 | O09 | 112.3° | 123.2° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H173 | C17 | H172 | 109.5° | 109.5° |
| H1 | N08 | H081 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N13 | H141 | 120.8° | 120.0° |
| C15 | C14 | N13 | H142 | 120.8° | 120.0° |
| C14 | C15 | O16 | H151 | 120.0° | 120.0° |
| C14 | C15 | O16 | H152 | 120.1° | 120.0° |
| C15 | C14 | N13 | C02 | 124.6° | 180.0° |
| C14 | C15 | O16 | C17 | 130.1° | 180.0° |
| C15 | C14 | H141 | H142 | 117.6° | 120.0° |
| C14 | C15 | H151 | H152 | 119.9° | 120.0° |
| C15 | C14 | N13 | H131 | 55.4° | 0.0° |
| N13 | C14 | C15 | O16 | 36.5° | 65.0° |
| C14 | N13 | C02 | H131 | 180.0° | 179.9° |
| C14 | N13 | C02 | O01 | 2.9° | 0.3° |
| C14 | N13 | C02 | C03 | 178.8° | 180.0° |
| N13 | C14 | H141 | H142 | 117.6° | 120.0° |
| N13 | C14 | C15 | H151 | 83.6° | 175.0° |
| N13 | C14 | C15 | H152 | 156.5° | 55.0° |
| O16 | C15 | C14 | H141 | 84.3° | 175.0° |
| O16 | C15 | C14 | H142 | 157.2° | 55.0° |
| O16 | C15 | H151 | H152 | 119.8° | 120.0° |
| C15 | O16 | C17 | H171 | 180.0° | 60.0° |
| C15 | O16 | C17 | H173 | 60.0° | 60.0° |
| C15 | O16 | C17 | H172 | 60.0° | 180.0° |
| N13 | C02 | O01 | C03 | 178.3° | 179.7° |
| N13 | C02 | C03 | C04 | 6.7° | 180.0° |
| N13 | C02 | C03 | C12 | 175.3° | 0.2° |
| C02 | N13 | C14 | H141 | 3.8° | 60.0° |
| C02 | N13 | C14 | H142 | 114.7° | 60.0° |
| O01 | C02 | C03 | C04 | 174.9° | 0.3° |
| O01 | C02 | C03 | C12 | 3.1° | 179.4° |
| O01 | C02 | N13 | H131 | 177.1° | 179.7° |
| C02 | C03 | C04 | C12 | 177.9° | 179.8° |
| C02 | C03 | C04 | C05 | 179.8° | 180.0° |
| C02 | C03 | C12 | C11 | 180.0° | 179.7° |
| C02 | C03 | C04 | H041 | 0.3° | 0.1° |
| C02 | C03 | C12 | H121 | 0.1° | 0.0° |
| C03 | C02 | N13 | H131 | 1.2° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C12 | C11 | 2.0° | 0.6° |
| C03 | C04 | C05 | C06 | 1.7° | 0.0° |
| C03 | C04 | C05 | H051 | 178.4° | 180.0° |
| C04 | C03 | C12 | H121 | 178.0° | 179.8° |
| C12 | C03 | C04 | C05 | 1.9° | 0.2° |
| C03 | C12 | C11 | H121 | 180.0° | 179.7° |
| C03 | C12 | C11 | C06 | 2.0° | 0.6° |
| C12 | C03 | C04 | H041 | 178.2° | 179.7° |
| C03 | C12 | C11 | H111 | 178.1° | 179.7° |
| C17 | O16 | C15 | H151 | 109.8° | 60.0° |
| C17 | O16 | C15 | H152 | 10.0° | 60.0° |
| O16 | C17 | H171 | H173 | 120.0° | 120.0° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| O16 | C17 | H173 | H172 | 120.0° | 120.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C11 | 1.6° | 0.0° |
| C04 | C05 | C06 | S07 | 180.0° | 180.0° |
| C12 | C11 | C06 | C05 | 1.8° | 0.4° |
| C12 | C11 | C06 | H111 | 180.0° | 179.7° |
| C12 | C11 | C06 | S07 | 179.9° | 179.7° |
| C05 | C06 | C11 | S07 | 178.4° | 179.9° |
| C05 | C06 | S07 | N08 | 45.3° | 90.0° |
| C05 | C06 | S07 | O10 | 164.1° | 23.5° |
| C05 | C06 | S07 | O09 | 76.3° | 156.4° |
| C06 | C05 | C04 | H041 | 178.4° | 180.0° |
| C05 | C06 | C11 | H111 | 178.2° | 179.9° |
| C11 | C06 | S07 | N08 | 136.4° | 90.0° |
| C11 | C06 | S07 | O10 | 17.5° | 156.4° |
| C11 | C06 | S07 | O09 | 102.0° | 23.5° |
| C11 | C06 | C05 | H051 | 178.4° | 179.9° |
| C06 | C11 | C12 | H121 | 178.1° | 179.7° |
| C06 | S07 | N08 | O10 | 114.9° | 113.5° |
| C06 | S07 | N08 | O09 | 117.4° | 113.6° |
| C06 | S07 | O10 | O09 | 115.6° | 122.9° |
| S07 | C06 | C05 | H051 | 0.0° | 0.0° |
| S07 | C06 | C11 | H111 | 0.1° | 0.0° |
| C06 | S07 | N08 | H1 | 180.0° | 0.0° |
| C06 | S07 | N08 | H081 | 60.0° | 180.0° |
| N08 | S07 | O10 | O09 | 128.1° | 123.0° |
| S07 | N08 | H1 | H081 | 120.0° | 179.9° |
| O10 | S07 | N08 | H1 | 65.0° | 113.5° |
| O10 | S07 | N08 | H081 | 54.9° | 66.5° |
| O09 | S07 | N08 | H1 | 62.6° | 113.6° |
| O09 | S07 | N08 | H081 | 177.4° | 66.5° |
| H041 | C04 | C05 | H051 | 1.6° | 0.1° |
| H111 | C11 | C12 | H121 | 1.9° | 0.0° |
| H141 | C14 | C15 | H151 | 155.6° | 55.0° |
| H141 | C14 | C15 | H152 | 35.7° | 65.0° |
| H141 | C14 | N13 | H131 | 176.2° | 119.9° |
| H142 | C14 | C15 | H151 | 37.2° | 65.0° |
| H142 | C14 | C15 | H152 | 82.7° | 175.0° |
| H142 | C14 | N13 | H131 | 65.3° | 120.0° |
| H171 | C17 | H173 | H172 | 120.0° | 120.0° |
