A1EFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N09 | doub | 1.30Å | 1.31Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.34Å | Aromatic |
| N09 | C08 | sing | 1.34Å | 1.34Å | Aromatic |
| N11 | C07 | sing | 1.37Å | 1.28Å | Aromatic |
| C08 | C07 | doub | 1.35Å | 1.36Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| O01 | S02 | doub | 1.42Å | 1.44Å | |
| N04 | S02 | sing | 1.66Å | 1.71Å | |
| S02 | O03 | doub | 1.42Å | 1.44Å | |
| S02 | C12 | sing | 1.76Å | 1.78Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.38Å | |
| O16 | C17 | sing | 1.43Å | 1.40Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C10 | N11 | 110.6° | 108.7° |
| C10 | N09 | C08 | 103.8° | 109.3° |
| N09 | C10 | H101 | 124.7° | 125.7° |
| C10 | N11 | C07 | 109.3° | 107.2° |
| N11 | C10 | H101 | 124.7° | 125.7° |
| C10 | N11 | H111 | 125.3° | 126.4° |
| N09 | C08 | C07 | 111.0° | 108.0° |
| N09 | C08 | H081 | 124.5° | 126.0° |
| N11 | C07 | C08 | 105.4° | 106.8° |
| N11 | C07 | C06 | 124.0° | 126.6° |
| C07 | N11 | H111 | 125.4° | 126.4° |
| C08 | C07 | C06 | 130.6° | 126.6° |
| C07 | C08 | H081 | 124.5° | 126.0° |
| C07 | C06 | C05 | 116.7° | 109.5° |
| C07 | C06 | H062 | 107.6° | 109.5° |
| C07 | C06 | H061 | 107.6° | 109.5° |
| C06 | C05 | N04 | 113.4° | 109.5° |
| C06 | C05 | H051 | 108.5° | 109.4° |
| C06 | C05 | H052 | 108.4° | 109.5° |
| C05 | C06 | H062 | 107.6° | 109.4° |
| C05 | C06 | H061 | 107.6° | 109.5° |
| C05 | N04 | S02 | 120.3° | 120.0° |
| C05 | N04 | H041 | 106.7° | 120.0° |
| N04 | C05 | H051 | 108.4° | 109.5° |
| N04 | C05 | H052 | 108.5° | 109.5° |
| O01 | S02 | N04 | 110.1° | 106.4° |
| O01 | S02 | O03 | 99.4° | 123.2° |
| O01 | S02 | C12 | 107.4° | 106.4° |
| N04 | S02 | O03 | 111.8° | 106.4° |
| N04 | S02 | C12 | 111.5° | 107.2° |
| S02 | N04 | H041 | 106.7° | 120.0° |
| O03 | S02 | C12 | 115.8° | 106.4° |
| S02 | C12 | C13 | 119.8° | 120.0° |
| S02 | C12 | C19 | 119.6° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C13 | C12 | C19 | 120.7° | 120.1° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.5° | 119.9° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C13 | C14 | H141 | 120.2° | 120.0° |
| C12 | C19 | C18 | 119.9° | 120.0° |
| C12 | C19 | H191 | 120.1° | 120.0° |
| C14 | C15 | C18 | 120.5° | 119.9° |
| C14 | C15 | O16 | 120.9° | 120.1° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C19 | C18 | C15 | 119.6° | 119.9° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C18 | C15 | O16 | 118.7° | 120.0° |
| C15 | C18 | H181 | 120.2° | 120.0° |
| C15 | O16 | C17 | 113.2° | 117.1° |
| O16 | C17 | H173 | 109.5° | 109.4° |
| O16 | C17 | H171 | 109.5° | 109.4° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C10 | N11 | H101 | 180.0° | 179.8° |
| N09 | C10 | N11 | C07 | 0.1° | 0.4° |
| C10 | N09 | C08 | C07 | 1.2° | 0.0° |
| C10 | N09 | C08 | H081 | 178.8° | 180.0° |
| N09 | C10 | N11 | H111 | 179.9° | 180.0° |
| N11 | C10 | N09 | C08 | 0.7° | 0.2° |
| C10 | N11 | C07 | H111 | 180.0° | 179.6° |
| C10 | N11 | C07 | C08 | 0.8° | 0.4° |
| C10 | N11 | C07 | C06 | 179.3° | 179.9° |
| N09 | C08 | C07 | N11 | 1.3° | 0.2° |
| N09 | C08 | C07 | H081 | 180.0° | 180.0° |
| N09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C08 | N09 | C10 | H101 | 179.3° | 180.0° |
| N11 | C07 | C08 | C06 | 178.4° | 179.8° |
| N11 | C07 | C06 | C05 | 140.1° | 95.3° |
| N11 | C07 | C06 | H062 | 98.9° | 144.7° |
| N11 | C07 | C06 | H061 | 19.0° | 24.8° |
| N11 | C07 | C08 | H081 | 178.7° | 179.7° |
| C07 | N11 | C10 | H101 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 41.8° | 85.0° |
| C08 | C07 | C06 | H062 | 79.3° | 35.0° |
| C08 | C07 | C06 | H061 | 162.8° | 155.0° |
| C08 | C07 | N11 | H111 | 179.2° | 180.0° |
| C07 | C06 | C05 | H062 | 121.1° | 120.0° |
| C07 | C06 | C05 | H061 | 121.0° | 120.1° |
| C07 | C06 | C05 | N04 | 133.1° | 180.0° |
| C07 | C06 | C05 | H051 | 106.3° | 60.0° |
| C07 | C06 | C05 | H052 | 12.6° | 60.0° |
| C07 | C06 | H062 | H061 | 116.7° | 120.0° |
| C06 | C07 | C08 | H081 | 0.3° | 0.0° |
| C06 | C07 | N11 | H111 | 0.6° | 0.3° |
| C06 | C05 | N04 | H051 | 120.6° | 120.0° |
| C06 | C05 | N04 | H052 | 120.6° | 120.0° |
| C06 | C05 | N04 | S02 | 170.8° | 165.0° |
| C06 | C05 | N04 | H041 | 67.7° | 15.0° |
| C06 | C05 | H051 | H052 | 118.2° | 120.0° |
| C05 | C06 | H062 | H061 | 116.7° | 120.0° |
| C05 | N04 | S02 | O01 | 2.7° | 178.5° |
| C05 | N04 | S02 | H041 | 121.5° | 180.0° |
| C05 | N04 | S02 | O03 | 106.8° | 48.6° |
| C05 | N04 | S02 | C12 | 121.8° | 64.9° |
| N04 | C05 | H051 | H052 | 118.2° | 120.0° |
| N04 | C05 | C06 | H062 | 12.1° | 60.0° |
| N04 | C05 | C06 | H061 | 105.8° | 60.0° |
| O01 | S02 | N04 | O03 | 109.5° | 132.9° |
| O01 | S02 | N04 | C12 | 119.1° | 113.6° |
| O01 | S02 | O03 | C12 | 114.7° | 123.0° |
| O01 | S02 | C12 | C13 | 46.3° | 156.7° |
| O01 | S02 | C12 | C19 | 132.9° | 23.5° |
| O01 | S02 | N04 | H041 | 118.8° | 1.4° |
| N04 | S02 | O03 | C12 | 129.2° | 114.1° |
| N04 | S02 | C12 | C13 | 74.4° | 89.7° |
| N04 | S02 | C12 | C19 | 106.5° | 90.0° |
| S02 | N04 | C05 | H051 | 50.2° | 75.0° |
| S02 | N04 | C05 | H052 | 68.7° | 45.1° |
| O03 | S02 | C12 | C13 | 156.3° | 23.8° |
| O03 | S02 | C12 | C19 | 22.9° | 156.5° |
| O03 | S02 | N04 | H041 | 131.7° | 131.5° |
| S02 | C12 | C13 | C19 | 179.1° | 179.7° |
| S02 | C12 | C13 | C14 | 179.9° | 180.0° |
| S02 | C12 | C19 | C18 | 179.8° | 179.8° |
| C12 | S02 | N04 | H041 | 0.3° | 115.0° |
| S02 | C12 | C13 | H131 | 0.1° | 0.0° |
| S02 | C12 | C19 | H191 | 0.2° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C19 | C18 | 0.7° | 0.5° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C12 | C19 | H191 | 179.3° | 179.8° |
| C14 | C13 | C12 | C19 | 0.7° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C18 | 0.1° | 0.0° |
| C13 | C14 | C15 | O16 | 179.9° | 180.0° |
| C12 | C19 | C18 | H191 | 180.0° | 179.7° |
| C12 | C19 | C18 | C15 | 0.2° | 0.5° |
| C19 | C12 | C13 | H131 | 179.3° | 179.7° |
| C12 | C19 | C18 | H181 | 179.8° | 179.7° |
| C14 | C15 | C18 | C19 | 0.1° | 0.3° |
| C14 | C15 | C18 | O16 | 180.0° | 180.0° |
| C14 | C15 | O16 | C17 | 113.0° | 180.0° |
| C15 | C14 | C13 | H131 | 179.7° | 180.0° |
| C14 | C15 | C18 | H181 | 179.8° | 179.9° |
| C19 | C18 | C15 | H181 | 180.0° | 179.8° |
| C19 | C18 | C15 | O16 | 179.8° | 179.7° |
| C18 | C15 | O16 | C17 | 67.0° | 0.0° |
| C18 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C18 | C19 | H191 | 179.7° | 179.8° |
| O16 | C15 | C14 | H141 | 0.1° | 0.0° |
| C15 | O16 | C17 | H173 | 180.0° | 60.0° |
| C15 | O16 | C17 | H171 | 60.0° | 59.9° |
| C15 | O16 | C17 | H172 | 60.0° | 179.9° |
| O16 | C15 | C18 | H181 | 0.2° | 0.1° |
| O16 | C17 | H173 | H171 | 120.0° | 119.9° |
| O16 | C17 | H173 | H172 | 120.0° | 120.0° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| H041 | N04 | C05 | H051 | 171.7° | 104.9° |
| H041 | N04 | C05 | H052 | 52.9° | 135.0° |
| H051 | C05 | C06 | H062 | 132.7° | 180.0° |
| H051 | C05 | C06 | H061 | 14.8° | 60.0° |
| H052 | C05 | C06 | H062 | 108.5° | 60.0° |
| H052 | C05 | C06 | H061 | 133.6° | 180.0° |
| H101 | C10 | N11 | H111 | 0.1° | 0.2° |
| H131 | C13 | C14 | H141 | 0.3° | 0.1° |
| H173 | C17 | H171 | H172 | 120.0° | 120.1° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
