S8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| BR1 | C16 | sing | 1.97Å | 1.94Å | |
| N18 | P12 | sing | 1.68Å | 1.70Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| O11 | P12 | sing | 1.61Å | 1.65Å | |
| O11 | C10 | sing | 1.43Å | 1.39Å | |
| P12 | N14 | sing | 1.68Å | 1.69Å | |
| P12 | O13 | doub | 1.48Å | 1.46Å | |
| O09 | N07 | sing | 1.46Å | 1.40Å | |
| C04 | N05 | sing | 1.34Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.34Å | 1.39Å | Aromatic |
| N05 | C06 | doub | 1.31Å | 1.36Å | Aromatic |
| C03 | C10 | sing | 1.51Å | 1.52Å | |
| C03 | N02 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | N02 | sing | 1.36Å | 1.41Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.44Å | |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| N07 | O08 | sing | 1.46Å | 1.40Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N18 | H181 | sing | 1.01Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N18 | 110.7° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H1 | 109.5° | 109.4° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C20 | C19 | H191 | 109.1° | 109.5° |
| C20 | C19 | H192 | 109.1° | 109.5° |
| C19 | N18 | P12 | 118.6° | 111.0° |
| N18 | C19 | H191 | 109.1° | 109.5° |
| N18 | C19 | H192 | 109.2° | 109.5° |
| C19 | N18 | H181 | 107.2° | 111.0° |
| BR1 | C16 | C15 | 108.5° | 109.4° |
| BR1 | C16 | H161 | 109.7° | 109.5° |
| BR1 | C16 | H162 | 109.7° | 109.5° |
| N18 | P12 | O11 | 106.1° | 109.5° |
| N18 | P12 | N14 | 111.2° | 109.5° |
| N18 | P12 | O13 | 111.1° | 109.4° |
| P12 | N18 | H181 | 107.1° | 111.0° |
| C16 | C15 | N14 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.7° | 109.4° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C15 | N14 | P12 | 117.8° | 111.0° |
| N14 | C15 | H152 | 109.5° | 109.5° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| C15 | N14 | H141 | 107.3° | 110.9° |
| P12 | O11 | C10 | 118.9° | 123.0° |
| O11 | P12 | N14 | 108.0° | 109.5° |
| O11 | P12 | O13 | 110.8° | 109.5° |
| O11 | C10 | C03 | 110.2° | 109.4° |
| O11 | C10 | H102 | 109.3° | 109.5° |
| O11 | C10 | H101 | 109.3° | 109.5° |
| N14 | P12 | O13 | 109.5° | 109.5° |
| P12 | N14 | H141 | 107.4° | 111.0° |
| O09 | N07 | C06 | 118.6° | 111.0° |
| O09 | N07 | O08 | 121.0° | 111.0° |
| N07 | O09 | H091 | 109.5° | 114.0° |
| N05 | C04 | C03 | 108.5° | 108.3° |
| C04 | N05 | C06 | 107.6° | 109.3° |
| N05 | C04 | H041 | 125.7° | 125.8° |
| C04 | C03 | C10 | 127.2° | 126.5° |
| C04 | C03 | N02 | 107.8° | 106.9° |
| C03 | C04 | H041 | 125.8° | 125.9° |
| N05 | C06 | N02 | 108.7° | 108.4° |
| N05 | C06 | N07 | 123.0° | 125.8° |
| C10 | C03 | N02 | 124.9° | 126.5° |
| C03 | C10 | H102 | 109.3° | 109.5° |
| C03 | C10 | H101 | 109.3° | 109.5° |
| C03 | N02 | C06 | 107.3° | 107.0° |
| C03 | N02 | C01 | 125.2° | 126.5° |
| N02 | C06 | N07 | 128.3° | 125.8° |
| C06 | N02 | C01 | 127.5° | 126.5° |
| C06 | N07 | O08 | 120.4° | 111.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| N07 | O08 | H081 | 109.5° | 114.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.4° | 109.4° |
| H203 | C20 | H1 | 109.4° | 109.4° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H1 | C20 | H201 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N18 | H191 | 120.2° | 120.0° |
| C20 | C19 | N18 | H192 | 120.2° | 120.1° |
| C20 | C19 | N18 | P12 | 148.8° | 135.0° |
| C19 | C20 | H203 | H1 | 120.0° | 119.9° |
| C19 | C20 | H203 | H201 | 120.0° | 120.1° |
| C19 | C20 | H1 | H201 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 119.4° | 120.0° |
| C20 | C19 | N18 | H181 | 27.5° | 101.1° |
| C19 | N18 | P12 | H181 | 121.3° | 123.9° |
| C19 | N18 | P12 | O11 | 30.0° | 60.0° |
| C19 | N18 | P12 | N14 | 87.2° | 60.0° |
| C19 | N18 | P12 | O13 | 150.5° | 180.0° |
| N18 | C19 | C20 | H203 | 180.0° | 59.9° |
| N18 | C19 | C20 | H1 | 60.0° | 60.0° |
| N18 | C19 | C20 | H201 | 60.0° | 180.0° |
| N18 | C19 | H191 | H192 | 119.4° | 119.9° |
| BR1 | C16 | C15 | H161 | 119.8° | 120.0° |
| BR1 | C16 | C15 | H162 | 119.9° | 120.0° |
| BR1 | C16 | C15 | N14 | 160.7° | 180.0° |
| BR1 | C16 | C15 | H152 | 40.8° | 60.0° |
| BR1 | C16 | C15 | H151 | 79.3° | 60.0° |
| BR1 | C16 | H161 | H162 | 120.5° | 120.1° |
| N18 | P12 | N14 | C15 | 61.7° | 60.0° |
| N18 | P12 | O11 | N14 | 119.3° | 120.0° |
| N18 | P12 | O11 | O13 | 120.7° | 119.9° |
| N18 | P12 | O11 | C10 | 119.7° | 44.9° |
| N18 | P12 | N14 | O13 | 123.2° | 120.0° |
| P12 | N18 | C19 | H191 | 91.0° | 15.0° |
| P12 | N18 | C19 | H192 | 28.6° | 104.9° |
| N18 | P12 | N14 | H141 | 177.1° | 63.9° |
| C16 | C15 | N14 | H152 | 120.0° | 120.0° |
| C16 | C15 | N14 | H151 | 120.0° | 120.0° |
| C16 | C15 | N14 | P12 | 75.9° | 135.0° |
| C16 | C15 | H152 | H151 | 120.1° | 120.0° |
| C15 | C16 | H161 | H162 | 120.5° | 120.0° |
| C16 | C15 | N14 | H141 | 45.4° | 101.0° |
| C15 | N14 | P12 | O11 | 54.4° | 180.0° |
| C15 | N14 | P12 | H141 | 121.2° | 123.9° |
| C15 | N14 | P12 | O13 | 175.2° | 60.0° |
| N14 | C15 | H152 | H151 | 120.1° | 119.9° |
| N14 | C15 | C16 | H161 | 79.4° | 60.0° |
| N14 | C15 | C16 | H162 | 40.9° | 60.0° |
| O11 | P12 | N14 | O13 | 120.8° | 120.0° |
| P12 | O11 | C10 | C03 | 72.9° | 180.0° |
| P12 | O11 | C10 | H102 | 167.0° | 60.0° |
| P12 | O11 | C10 | H101 | 47.2° | 60.0° |
| O11 | P12 | N14 | H141 | 66.8° | 56.1° |
| O11 | P12 | N18 | H181 | 151.3° | 176.0° |
| C10 | O11 | P12 | N14 | 120.9° | 165.0° |
| C10 | O11 | P12 | O13 | 1.0° | 75.0° |
| O11 | C10 | C03 | C04 | 36.4° | 0.3° |
| O11 | C10 | C03 | H102 | 120.1° | 120.0° |
| O11 | C10 | C03 | H101 | 120.1° | 120.0° |
| O11 | C10 | C03 | N02 | 144.3° | 180.0° |
| O11 | C10 | H102 | H101 | 119.7° | 120.0° |
| P12 | N14 | C15 | H152 | 164.2° | 15.0° |
| P12 | N14 | C15 | H151 | 44.2° | 105.0° |
| N14 | P12 | N18 | H181 | 34.1° | 64.0° |
| O13 | P12 | N14 | H141 | 54.0° | 176.1° |
| O13 | P12 | N18 | H181 | 88.2° | 56.1° |
| O09 | N07 | C06 | N05 | 29.3° | 33.7° |
| O09 | N07 | C06 | N02 | 151.7° | 146.1° |
| O09 | N07 | C06 | O08 | 177.8° | 123.9° |
| O09 | N07 | O08 | H081 | 180.0° | 56.0° |
| N05 | C04 | C03 | H041 | 180.0° | 180.0° |
| N05 | C04 | C03 | C10 | 179.6° | 180.0° |
| N05 | C04 | C03 | N02 | 0.1° | 0.2° |
| C04 | N05 | C06 | N02 | 0.4° | 0.0° |
| C04 | N05 | C06 | N07 | 179.5° | 179.8° |
| C03 | C04 | N05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C10 | N02 | 179.4° | 179.8° |
| C04 | C03 | N02 | C06 | 0.3° | 0.2° |
| C04 | C03 | N02 | C01 | 179.6° | 179.7° |
| C04 | C03 | C10 | H102 | 156.5° | 120.2° |
| C04 | C03 | C10 | H101 | 83.8° | 119.7° |
| N05 | C06 | N02 | C03 | 0.4° | 0.2° |
| N05 | C06 | N02 | N07 | 179.1° | 179.8° |
| N05 | C06 | N02 | C01 | 179.7° | 179.8° |
| N05 | C06 | N07 | O08 | 148.5° | 90.3° |
| C06 | N05 | C04 | H041 | 179.8° | 179.9° |
| C10 | C03 | N02 | C06 | 179.8° | 180.0° |
| C10 | C03 | N02 | C01 | 0.9° | 0.1° |
| C03 | C10 | H102 | H101 | 119.6° | 120.1° |
| C10 | C03 | C04 | H041 | 0.4° | 0.0° |
| C03 | N02 | C06 | C01 | 179.3° | 180.0° |
| C03 | N02 | C06 | N07 | 179.5° | 179.9° |
| N02 | C03 | C10 | H102 | 24.2° | 60.0° |
| N02 | C03 | C10 | H101 | 95.6° | 60.1° |
| C03 | N02 | C01 | H012 | 180.0° | 90.1° |
| C03 | N02 | C01 | H013 | 60.0° | 150.0° |
| C03 | N02 | C01 | H011 | 60.0° | 30.0° |
| N02 | C03 | C04 | H041 | 179.9° | 179.8° |
| N02 | C06 | N07 | O08 | 30.4° | 90.0° |
| C06 | N02 | C01 | H012 | 0.8° | 90.0° |
| C06 | N02 | C01 | H013 | 119.2° | 30.0° |
| C06 | N02 | C01 | H011 | 120.8° | 150.0° |
| N07 | C06 | N02 | C01 | 1.2° | 0.0° |
| C06 | N07 | O08 | H081 | 2.2° | 180.0° |
| C06 | N07 | O09 | H091 | 180.0° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O08 | N07 | O09 | H091 | 2.2° | 56.1° |
| H152 | C15 | C16 | H161 | 160.6° | 60.0° |
| H152 | C15 | C16 | H162 | 79.1° | 180.0° |
| H152 | C15 | N14 | H141 | 74.6° | 139.0° |
| H151 | C15 | C16 | H161 | 40.6° | 180.0° |
| H151 | C15 | C16 | H162 | 160.9° | 60.0° |
| H151 | C15 | N14 | H141 | 165.4° | 19.0° |
| H203 | C20 | H1 | H201 | 120.0° | 120.0° |
| H203 | C20 | C19 | H191 | 59.8° | 60.1° |
| H203 | C20 | C19 | H192 | 59.8° | 180.0° |
| H1 | C20 | C19 | H191 | 60.2° | 180.0° |
| H1 | C20 | C19 | H192 | 179.8° | 60.0° |
| H201 | C20 | C19 | H191 | 179.8° | 60.0° |
| H201 | C20 | C19 | H192 | 60.2° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H191 | C19 | N18 | H181 | 147.7° | 138.9° |
| H192 | C19 | N18 | H181 | 92.7° | 19.0° |
