EKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | N09 | doub | 1.28Å | 1.32Å | Aromatic |
| C10 | S23 | sing | 1.71Å | 1.75Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.39Å | |
| C12 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | O02 | sing | 1.43Å | 1.42Å | |
| C04 | N05 | sing | 1.47Å | 1.48Å | |
| C06 | C08 | sing | 1.51Å | 1.57Å | |
| C06 | N05 | sing | 1.35Å | 1.48Å | |
| C06 | O07 | doub | 1.21Å | 1.18Å | |
| C08 | N09 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | N15 | sing | 1.46Å | 1.43Å | |
| C17 | C18 | doub | 1.41Å | 1.44Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.39Å | Aromatic |
| C17 | N15 | sing | 1.34Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.47Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | S23 | sing | 1.76Å | 1.72Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.36Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.41Å | 1.41Å | Aromatic |
| C29 | N09 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N09 | 126.3° | 124.2° |
| C11 | C10 | S23 | 126.4° | 124.3° |
| C10 | C11 | C12 | 124.7° | 109.5° |
| C10 | C11 | H111 | 105.5° | 109.4° |
| C10 | C11 | H1 | 105.5° | 109.5° |
| N09 | C10 | S23 | 107.2° | 111.5° |
| C10 | N09 | C08 | 117.0° | 121.1° |
| C10 | N09 | C29 | 115.4° | 117.8° |
| C10 | S23 | C24 | 95.5° | 90.8° |
| C11 | C12 | C13 | 125.5° | 120.9° |
| C11 | C12 | C22 | 117.6° | 121.0° |
| C12 | C11 | H111 | 105.5° | 109.5° |
| C12 | C11 | H1 | 105.5° | 109.5° |
| C13 | C12 | C22 | 116.9° | 118.2° |
| C12 | C13 | C14 | 121.8° | 119.9° |
| C12 | C13 | H131 | 119.1° | 120.1° |
| C12 | C22 | C17 | 119.5° | 119.0° |
| C12 | C22 | C21 | 120.0° | 121.4° |
| C01 | O02 | C03 | 115.0° | 114.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| C04 | C03 | O02 | 105.6° | 109.5° |
| C03 | C04 | N05 | 104.5° | 109.4° |
| C04 | C03 | H031 | 110.4° | 109.5° |
| C04 | C03 | H032 | 110.4° | 109.5° |
| C03 | C04 | H042 | 110.7° | 109.4° |
| C03 | C04 | H041 | 110.7° | 109.5° |
| O02 | C03 | H031 | 110.4° | 109.4° |
| O02 | C03 | H032 | 110.4° | 109.5° |
| C04 | N05 | C06 | 122.1° | 120.0° |
| N05 | C04 | H042 | 110.7° | 109.5° |
| N05 | C04 | H041 | 110.7° | 109.5° |
| C04 | N05 | H051 | 118.9° | 120.0° |
| C08 | C06 | N05 | 119.8° | 120.0° |
| C08 | C06 | O07 | 123.3° | 120.0° |
| C06 | C08 | N09 | 120.6° | 109.5° |
| C06 | C08 | H081 | 106.6° | 109.5° |
| C06 | C08 | H082 | 106.6° | 109.5° |
| N05 | C06 | O07 | 116.9° | 120.0° |
| C06 | N05 | H051 | 119.0° | 120.0° |
| C08 | N09 | C29 | 127.6° | 121.1° |
| N09 | C08 | H081 | 106.6° | 109.4° |
| N09 | C08 | H082 | 106.6° | 109.5° |
| C13 | C14 | N15 | 120.1° | 121.8° |
| C14 | C13 | H131 | 119.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 119.1° |
| C14 | N15 | C16 | 120.0° | 119.4° |
| C14 | N15 | C17 | 120.3° | 121.3° |
| N15 | C14 | H141 | 119.9° | 119.1° |
| C16 | N15 | C17 | 119.6° | 119.3° |
| N15 | C16 | H163 | 109.5° | 109.5° |
| N15 | C16 | H161 | 109.5° | 109.5° |
| N15 | C16 | H162 | 109.5° | 109.5° |
| C18 | C17 | C22 | 119.9° | 119.1° |
| C18 | C17 | N15 | 118.8° | 121.1° |
| C17 | C18 | C19 | 119.5° | 119.8° |
| C17 | C18 | H181 | 120.2° | 120.2° |
| C22 | C17 | N15 | 121.3° | 119.8° |
| C17 | C22 | C21 | 120.5° | 119.6° |
| C18 | C19 | C20 | 121.4° | 121.1° |
| C19 | C18 | H181 | 120.3° | 120.1° |
| C18 | C19 | H191 | 119.3° | 119.5° |
| C19 | C20 | C21 | 119.5° | 120.9° |
| C20 | C19 | H191 | 119.3° | 119.5° |
| C19 | C20 | H201 | 120.2° | 119.6° |
| C20 | C21 | C22 | 119.2° | 119.6° |
| C21 | C20 | H201 | 120.3° | 119.5° |
| C20 | C21 | H211 | 120.4° | 120.2° |
| C22 | C21 | H211 | 120.4° | 120.2° |
| C25 | C24 | C29 | 123.8° | 120.3° |
| C25 | C24 | S23 | 131.1° | 131.7° |
| C24 | C25 | C26 | 118.7° | 119.9° |
| C24 | C25 | H251 | 120.6° | 120.1° |
| C29 | C24 | S23 | 105.1° | 108.0° |
| C24 | C29 | C28 | 116.8° | 118.5° |
| C24 | C29 | N09 | 116.8° | 111.8° |
| C25 | C26 | C27 | 118.6° | 120.1° |
| C26 | C25 | H251 | 120.6° | 120.0° |
| C25 | C26 | H261 | 120.7° | 120.0° |
| C26 | C27 | C28 | 121.8° | 120.8° |
| C27 | C26 | H261 | 120.7° | 119.9° |
| C26 | C27 | H271 | 119.1° | 119.6° |
| C27 | C28 | C29 | 120.3° | 120.4° |
| C28 | C27 | H271 | 119.1° | 119.6° |
| C27 | C28 | H281 | 119.8° | 119.8° |
| C28 | C29 | N09 | 126.3° | 129.7° |
| C29 | C28 | H281 | 119.9° | 119.8° |
| H111 | C11 | H1 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.4° |
| H163 | C16 | H161 | 109.4° | 109.5° |
| H163 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | S23 | 179.4° | 179.8° |
| C10 | C11 | C12 | H111 | 122.0° | 120.0° |
| C10 | C11 | C12 | H1 | 122.0° | 120.1° |
| C10 | C11 | C12 | C13 | 6.8° | 95.1° |
| C10 | C11 | C12 | C22 | 173.9° | 84.7° |
| C11 | C10 | N09 | C08 | 1.0° | 0.1° |
| C11 | C10 | S23 | C24 | 179.7° | 180.0° |
| C11 | C10 | N09 | C29 | 179.8° | 180.0° |
| C10 | C11 | H111 | H1 | 113.2° | 120.0° |
| N09 | C10 | C11 | C12 | 173.8° | 90.0° |
| C10 | N09 | C08 | C06 | 161.1° | 89.9° |
| C10 | N09 | C08 | C29 | 178.6° | 179.9° |
| C10 | N09 | C29 | C24 | 0.6° | 0.1° |
| N09 | C10 | S23 | C24 | 1.0° | 0.2° |
| C10 | N09 | C29 | C28 | 179.1° | 180.0° |
| N09 | C10 | C11 | H111 | 64.2° | 150.0° |
| N09 | C10 | C11 | H1 | 51.7° | 30.1° |
| C10 | N09 | C08 | H081 | 77.4° | 30.1° |
| C10 | N09 | C08 | H082 | 39.5° | 150.0° |
| S23 | C10 | C11 | C12 | 7.0° | 90.3° |
| S23 | C10 | N09 | C08 | 178.4° | 179.7° |
| C10 | S23 | C24 | C25 | 179.0° | 179.9° |
| C10 | S23 | C24 | C29 | 1.2° | 0.2° |
| S23 | C10 | N09 | C29 | 0.4° | 0.2° |
| S23 | C10 | C11 | H111 | 115.0° | 29.7° |
| S23 | C10 | C11 | H1 | 129.0° | 149.7° |
| C11 | C12 | C13 | C22 | 179.3° | 179.8° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C22 | C17 | 179.5° | 180.0° |
| C11 | C12 | C22 | C21 | 0.8° | 0.0° |
| C12 | C11 | H111 | H1 | 113.2° | 120.0° |
| C11 | C12 | C13 | H131 | 0.2° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 0.4° | 0.0° |
| C13 | C12 | C22 | C17 | 0.1° | 0.2° |
| C13 | C12 | C22 | C21 | 179.8° | 179.8° |
| C13 | C12 | C11 | H111 | 115.3° | 145.0° |
| C13 | C12 | C11 | H1 | 128.8° | 25.0° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C22 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C22 | C17 | C18 | 179.6° | 180.0° |
| C12 | C22 | C17 | C21 | 179.7° | 180.0° |
| C12 | C22 | C17 | N15 | 0.4° | 0.1° |
| C12 | C22 | C21 | C20 | 179.8° | 180.0° |
| C22 | C12 | C11 | H111 | 64.1° | 35.2° |
| C22 | C12 | C11 | H1 | 51.8° | 155.2° |
| C22 | C12 | C13 | H131 | 179.5° | 179.8° |
| C12 | C22 | C21 | H211 | 0.2° | 0.0° |
| C01 | O02 | C03 | C04 | 177.2° | 180.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C01 | O02 | C03 | H031 | 63.4° | 60.0° |
| C01 | O02 | C03 | H032 | 57.8° | 60.0° |
| C04 | C03 | O02 | H031 | 119.4° | 120.0° |
| C04 | C03 | O02 | H032 | 119.4° | 120.0° |
| C03 | C04 | N05 | H042 | 119.2° | 119.9° |
| C03 | C04 | N05 | H041 | 119.2° | 120.0° |
| C03 | C04 | N05 | C06 | 144.0° | 180.0° |
| C04 | C03 | H031 | H032 | 121.8° | 120.0° |
| C03 | C04 | H042 | H041 | 122.3° | 120.0° |
| C03 | C04 | N05 | H051 | 36.0° | 0.0° |
| O02 | C03 | C04 | N05 | 16.7° | 65.0° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | H031 | H032 | 121.8° | 120.0° |
| O02 | C03 | C04 | H042 | 102.5° | 175.0° |
| O02 | C03 | C04 | H041 | 135.9° | 55.0° |
| C04 | N05 | C06 | C08 | 179.7° | 180.0° |
| C04 | N05 | C06 | H051 | 180.0° | 179.9° |
| C04 | N05 | C06 | O07 | 1.2° | 0.1° |
| N05 | C04 | C03 | H031 | 102.7° | 175.0° |
| N05 | C04 | C03 | H032 | 136.1° | 55.0° |
| N05 | C04 | H042 | H041 | 122.3° | 120.1° |
| C08 | C06 | N05 | O07 | 178.5° | 180.0° |
| C06 | C08 | N09 | H081 | 121.6° | 120.0° |
| C06 | C08 | N09 | H082 | 121.6° | 120.0° |
| C06 | C08 | N09 | C29 | 20.4° | 90.0° |
| C06 | C08 | H081 | H082 | 115.0° | 120.0° |
| C08 | C06 | N05 | H051 | 0.3° | 0.1° |
| N05 | C06 | C08 | N09 | 157.2° | 180.0° |
| C06 | N05 | C04 | H042 | 24.8° | 60.1° |
| C06 | N05 | C04 | H041 | 96.8° | 60.0° |
| N05 | C06 | C08 | H081 | 35.7° | 60.0° |
| N05 | C06 | C08 | H082 | 81.2° | 59.9° |
| O07 | C06 | C08 | N09 | 24.4° | 0.0° |
| O07 | C06 | C08 | H081 | 145.9° | 120.0° |
| O07 | C06 | C08 | H082 | 97.2° | 120.0° |
| O07 | C06 | N05 | H051 | 178.8° | 180.0° |
| C08 | N09 | C29 | C24 | 179.2° | 179.8° |
| C08 | N09 | C29 | C28 | 0.5° | 0.1° |
| N09 | C08 | H081 | H082 | 115.0° | 119.9° |
| C13 | C14 | N15 | H141 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 179.7° | 180.0° |
| C13 | C14 | N15 | C17 | 0.2° | 0.3° |
| C14 | N15 | C16 | C17 | 179.9° | 179.7° |
| C14 | N15 | C17 | C18 | 179.8° | 179.7° |
| C14 | N15 | C17 | C22 | 0.5° | 0.4° |
| N15 | C14 | C13 | H131 | 179.7° | 180.0° |
| C14 | N15 | C16 | H163 | 180.0° | 90.0° |
| C14 | N15 | C16 | H161 | 60.0° | 150.0° |
| C14 | N15 | C16 | H162 | 60.0° | 30.0° |
| C16 | N15 | C17 | C18 | 0.1° | 0.0° |
| C16 | N15 | C17 | C22 | 179.4° | 180.0° |
| C16 | N15 | C14 | H141 | 0.3° | 0.0° |
| N15 | C16 | H163 | H161 | 120.0° | 120.0° |
| N15 | C16 | H163 | H162 | 120.0° | 120.0° |
| N15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C18 | C17 | C22 | N15 | 179.2° | 179.9° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C17 | C18 | H181 | 179.9° | 179.9° |
| C17 | C22 | C21 | H211 | 179.9° | 180.0° |
| N15 | C17 | C18 | C19 | 179.3° | 180.0° |
| N15 | C17 | C22 | C21 | 179.3° | 179.9° |
| C17 | N15 | C14 | H141 | 179.9° | 179.7° |
| C17 | N15 | C16 | H163 | 0.1° | 89.7° |
| C17 | N15 | C16 | H161 | 119.9° | 30.4° |
| C17 | N15 | C16 | H162 | 120.2° | 150.3° |
| N15 | C17 | C18 | H181 | 0.7° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C18 | H181 | 179.9° | 179.9° |
| C19 | C20 | C21 | H211 | 179.7° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | H191 | 179.7° | 180.0° |
| C22 | C21 | C20 | H201 | 179.7° | 180.0° |
| C25 | C24 | C29 | S23 | 179.8° | 179.9° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.1° |
| C25 | C24 | C29 | C28 | 1.4° | 0.0° |
| C25 | C24 | C29 | N09 | 178.9° | 180.0° |
| C24 | C25 | C26 | H261 | 179.5° | 180.0° |
| C29 | C24 | C25 | C26 | 1.0° | 0.0° |
| C24 | C29 | C28 | C27 | 1.2° | 0.1° |
| C24 | C29 | C28 | N09 | 179.7° | 179.9° |
| C29 | C24 | C25 | H251 | 179.0° | 180.0° |
| C24 | C29 | C28 | H281 | 178.8° | 180.0° |
| S23 | C24 | C25 | C26 | 178.8° | 179.9° |
| S23 | C24 | C29 | C28 | 178.5° | 179.9° |
| S23 | C24 | C29 | N09 | 1.2° | 0.1° |
| S23 | C24 | C25 | H251 | 1.2° | 0.1° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.1° |
| C25 | C26 | C27 | H271 | 179.6° | 180.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.8° | 0.1° |
| C27 | C26 | C25 | H251 | 179.5° | 180.0° |
| C26 | C27 | C28 | H281 | 179.2° | 180.0° |
| C27 | C28 | C29 | H281 | 180.0° | 179.9° |
| C27 | C28 | C29 | N09 | 179.1° | 180.0° |
| C28 | C27 | C26 | H261 | 179.6° | 180.0° |
| C29 | C28 | C27 | H271 | 179.2° | 180.0° |
| C29 | N09 | C08 | H081 | 101.2° | 150.0° |
| C29 | N09 | C08 | H082 | 141.9° | 30.1° |
| N09 | C29 | C28 | H281 | 0.9° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H042 | 138.1° | 55.1° |
| H031 | C03 | C04 | H041 | 16.5° | 65.0° |
| H032 | C03 | C04 | H042 | 16.9° | 65.0° |
| H032 | C03 | C04 | H041 | 104.7° | 175.0° |
| H042 | C04 | N05 | H051 | 155.2° | 120.0° |
| H041 | C04 | N05 | H051 | 83.2° | 119.9° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H163 | C16 | H161 | H162 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
| H191 | C19 | C20 | H201 | 0.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.3° | 0.0° |
| H251 | C25 | C26 | H261 | 0.5° | 0.1° |
| H261 | C26 | C27 | H271 | 0.4° | 0.1° |
| H271 | C27 | C28 | H281 | 0.8° | 0.1° |
