H5H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.51Å | 1.51Å | |
C27 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
O29 | C28 | sing | 1.43Å | 1.42Å | |
N30 | N31 | doub | 1.29Å | 1.31Å | Aromatic |
N30 | N11 | sing | 1.29Å | 1.35Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | S20 | sing | 1.76Å | 1.78Å | |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
F07 | C06 | sing | 1.35Å | 1.34Å | |
N31 | C09 | sing | 1.35Å | 1.36Å | Aromatic |
S20 | C19 | sing | 1.81Å | 1.80Å | |
C19 | C28 | sing | 1.53Å | 1.53Å | |
C19 | O18 | sing | 1.43Å | 1.41Å | |
C12 | N11 | sing | 1.47Å | 1.47Å | |
C12 | C28 | sing | 1.53Å | 1.55Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
N11 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
F05 | C04 | sing | 1.35Å | 1.34Å | |
C06 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C06 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
C09 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.48Å | |
C15 | C13 | sing | 1.53Å | 1.52Å | |
C15 | O18 | sing | 1.43Å | 1.43Å | |
C15 | C16 | sing | 1.53Å | 1.49Å | |
C13 | O14 | sing | 1.43Å | 1.41Å | |
C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | C32 | doub | 1.40Å | 1.38Å | Aromatic |
O17 | C16 | sing | 1.43Å | 1.40Å | |
C03 | N02 | sing | 1.40Å | 1.46Å | |
C03 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
C32 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
C32 | F33 | sing | 1.35Å | 1.33Å | |
N02 | C01 | sing | 1.47Å | 1.45Å | |
C34 | F35 | sing | 1.35Å | 1.33Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
N02 | H021 | sing | 1.01Å | 1.00Å | |
O14 | H141 | sing | 0.97Å | 0.95Å | |
O17 | H171 | sing | 0.97Å | 0.95Å | |
O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C26 | C24 | 121.4° | 120.0° |
C26 | C27 | C21 | 120.1° | 119.9° |
C27 | C26 | H261 | 119.3° | 120.0° |
C26 | C27 | H271 | 120.0° | 120.0° |
C26 | C24 | C25 | 121.1° | 119.9° |
C26 | C24 | C23 | 117.8° | 120.2° |
C24 | C26 | H261 | 119.3° | 120.0° |
C25 | C24 | C23 | 121.1° | 119.9° |
C24 | C25 | H253 | 109.5° | 109.4° |
C24 | C25 | H251 | 109.5° | 109.4° |
C24 | C25 | H252 | 109.5° | 109.5° |
C27 | C21 | C22 | 119.1° | 119.9° |
C27 | C21 | S20 | 122.6° | 120.1° |
C21 | C27 | H271 | 120.0° | 120.1° |
C24 | C23 | C22 | 121.4° | 120.1° |
C24 | C23 | H231 | 119.3° | 119.9° |
O29 | C28 | C19 | 109.8° | 109.5° |
O29 | C28 | C12 | 109.1° | 109.5° |
O29 | C28 | H281 | 113.0° | 109.6° |
C28 | O29 | H291 | 109.5° | 113.9° |
N31 | N30 | N11 | 106.7° | 110.5° |
N30 | N31 | C09 | 109.5° | 108.8° |
N30 | N11 | C12 | 120.1° | 125.7° |
N30 | N11 | C10 | 111.0° | 108.5° |
C22 | C21 | S20 | 118.2° | 120.1° |
C21 | C22 | C23 | 120.2° | 119.9° |
C21 | C22 | H221 | 119.9° | 120.1° |
C21 | S20 | C19 | 97.0° | 103.0° |
C23 | C22 | H221 | 119.9° | 120.0° |
C22 | C23 | H231 | 119.3° | 120.0° |
F07 | C06 | C04 | 119.5° | 120.0° |
F07 | C06 | C08 | 118.5° | 120.0° |
N31 | C09 | C10 | 107.7° | 106.2° |
N31 | C09 | C08 | 121.3° | 126.9° |
S20 | C19 | C28 | 114.6° | 109.5° |
S20 | C19 | O18 | 107.9° | 109.5° |
S20 | C19 | H191 | 105.5° | 109.6° |
C28 | C19 | O18 | 110.3° | 109.4° |
C19 | C28 | C12 | 102.4° | 109.1° |
C28 | C19 | H191 | 108.4° | 109.5° |
C19 | C28 | H281 | 111.2° | 109.5° |
C19 | O18 | C15 | 109.1° | 114.1° |
O18 | C19 | H191 | 110.0° | 109.5° |
N11 | C12 | C28 | 113.2° | 109.5° |
N11 | C12 | C13 | 110.4° | 109.6° |
C12 | N11 | C10 | 128.9° | 125.7° |
N11 | C12 | H121 | 106.7° | 109.5° |
C28 | C12 | C13 | 113.8° | 109.0° |
C28 | C12 | H121 | 105.8° | 109.5° |
C12 | C28 | H281 | 110.9° | 109.5° |
C12 | C13 | C15 | 108.9° | 109.2° |
C12 | C13 | O14 | 109.6° | 109.5° |
C13 | C12 | H121 | 106.2° | 109.6° |
C12 | C13 | H131 | 109.3° | 109.6° |
N11 | C10 | C09 | 105.1° | 106.0° |
N11 | C10 | H101 | 127.5° | 127.0° |
F05 | C04 | C06 | 117.8° | 120.0° |
F05 | C04 | C03 | 119.6° | 119.9° |
C04 | C06 | C08 | 122.0° | 120.0° |
C06 | C04 | C03 | 122.6° | 120.1° |
C06 | C08 | C09 | 122.9° | 120.1° |
C06 | C08 | C32 | 115.9° | 119.9° |
C10 | C09 | C08 | 131.1° | 126.9° |
C09 | C10 | H101 | 127.4° | 127.0° |
C09 | C08 | C32 | 121.2° | 120.0° |
C13 | C15 | O18 | 107.4° | 109.4° |
C13 | C15 | C16 | 113.1° | 109.5° |
C15 | C13 | O14 | 108.8° | 109.5° |
C15 | C13 | H131 | 109.4° | 109.6° |
C13 | C15 | H151 | 109.8° | 109.5° |
O18 | C15 | C16 | 105.0° | 109.5° |
O18 | C15 | H151 | 111.1° | 109.5° |
C15 | C16 | O17 | 108.0° | 109.5° |
C15 | C16 | H162 | 109.9° | 109.5° |
C15 | C16 | H161 | 109.8° | 109.5° |
C16 | C15 | H151 | 110.2° | 109.4° |
O14 | C13 | H131 | 110.8° | 109.5° |
C13 | O14 | H141 | 109.5° | 114.0° |
C04 | C03 | N02 | 122.9° | 120.0° |
C04 | C03 | C34 | 114.8° | 120.1° |
C08 | C32 | C34 | 122.2° | 119.9° |
C08 | C32 | F33 | 118.7° | 120.0° |
O17 | C16 | H162 | 109.8° | 109.5° |
O17 | C16 | H161 | 109.8° | 109.5° |
C16 | O17 | H171 | 109.5° | 114.0° |
N02 | C03 | C34 | 122.3° | 119.9° |
C03 | N02 | C01 | 128.3° | 111.0° |
C03 | N02 | H021 | 104.6° | 111.0° |
C03 | C34 | C32 | 122.5° | 120.1° |
C03 | C34 | F35 | 120.0° | 120.0° |
C34 | C32 | F33 | 119.0° | 120.1° |
C32 | C34 | F35 | 117.5° | 119.9° |
N02 | C01 | H013 | 109.5° | 109.5° |
N02 | C01 | H012 | 109.5° | 109.5° |
N02 | C01 | H011 | 109.4° | 109.4° |
C01 | N02 | H021 | 104.6° | 111.1° |
H162 | C16 | H161 | 109.5° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.5° |
H012 | C01 | H011 | 109.5° | 109.4° |
H253 | C25 | H251 | 109.4° | 109.4° |
H253 | C25 | H252 | 109.5° | 109.5° |
H251 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C26 | C24 | H261 | 180.0° | 179.8° |
C27 | C26 | C24 | C25 | 178.7° | 179.7° |
C26 | C27 | C21 | H271 | 180.0° | 179.7° |
C27 | C26 | C24 | C23 | 0.6° | 0.3° |
C26 | C27 | C21 | C22 | 0.2° | 0.0° |
C26 | C27 | C21 | S20 | 177.0° | 180.0° |
C26 | C24 | C25 | C23 | 179.3° | 180.0° |
C24 | C26 | C27 | C21 | 0.5° | 0.3° |
C26 | C24 | C23 | C22 | 0.2° | 0.0° |
C26 | C24 | C23 | H231 | 179.8° | 179.9° |
C26 | C24 | C25 | H253 | 89.7° | 90.0° |
C26 | C24 | C25 | H251 | 150.4° | 29.9° |
C26 | C24 | C25 | H252 | 30.4° | 150.0° |
C24 | C26 | C27 | H271 | 179.6° | 180.0° |
C25 | C24 | C23 | C22 | 179.1° | 179.9° |
C25 | C24 | C23 | H231 | 0.9° | 0.0° |
C24 | C25 | H253 | H251 | 120.0° | 119.9° |
C24 | C25 | H253 | H252 | 120.0° | 120.0° |
C24 | C25 | H251 | H252 | 120.0° | 120.0° |
C25 | C24 | C26 | H261 | 1.3° | 0.1° |
C27 | C21 | C22 | S20 | 177.3° | 180.0° |
C27 | C21 | C22 | C23 | 0.6° | 0.2° |
C27 | C21 | S20 | C19 | 98.9° | 0.0° |
C27 | C21 | C22 | H221 | 179.4° | 180.0° |
C21 | C27 | C26 | H261 | 179.5° | 179.9° |
C24 | C23 | C22 | C21 | 0.5° | 0.2° |
C24 | C23 | C22 | H231 | 180.0° | 179.9° |
C24 | C23 | C22 | H221 | 179.5° | 180.0° |
C23 | C24 | C25 | H253 | 89.6° | 90.0° |
C23 | C24 | C25 | H251 | 30.3° | 150.0° |
C23 | C24 | C25 | H252 | 150.4° | 30.0° |
C23 | C24 | C26 | H261 | 179.4° | 179.9° |
O29 | C28 | C19 | S20 | 59.4° | 62.6° |
O29 | C28 | C19 | C12 | 115.8° | 119.9° |
O29 | C28 | C19 | H281 | 125.7° | 120.2° |
O29 | C28 | C19 | O18 | 178.5° | 177.5° |
O29 | C28 | C12 | N11 | 62.8° | 63.2° |
O29 | C28 | C12 | H281 | 125.0° | 120.2° |
O29 | C28 | C12 | C13 | 169.9° | 176.9° |
O29 | C28 | C19 | H191 | 58.1° | 57.5° |
O29 | C28 | C12 | H121 | 53.7° | 56.9° |
N31 | N30 | N11 | C12 | 179.3° | 179.8° |
N31 | N30 | N11 | C10 | 0.1° | 0.2° |
N30 | N31 | C09 | C10 | 0.4° | 0.2° |
N30 | N31 | C09 | C08 | 179.1° | 179.8° |
N11 | N30 | N31 | C09 | 0.2° | 0.0° |
N30 | N11 | C12 | C10 | 179.2° | 180.0° |
N30 | N11 | C12 | C28 | 117.0° | 145.0° |
N30 | N11 | C12 | C13 | 114.0° | 95.4° |
N30 | N11 | C10 | C09 | 0.3° | 0.3° |
N30 | N11 | C12 | H121 | 0.9° | 24.8° |
N30 | N11 | C10 | H101 | 179.7° | 180.0° |
C21 | C22 | C23 | H221 | 180.0° | 179.8° |
C22 | C21 | S20 | C19 | 78.3° | 180.0° |
C21 | C22 | C23 | H231 | 179.6° | 179.7° |
C22 | C21 | C27 | H271 | 179.8° | 179.7° |
S20 | C21 | C22 | C23 | 176.7° | 179.8° |
C21 | S20 | C19 | C28 | 153.2° | 175.0° |
C21 | S20 | C19 | O18 | 83.6° | 65.1° |
C21 | S20 | C19 | H191 | 34.0° | 55.0° |
S20 | C21 | C22 | H221 | 3.3° | 0.0° |
S20 | C21 | C27 | H271 | 3.0° | 0.3° |
F07 | C06 | C04 | F05 | 0.3° | 0.0° |
F07 | C06 | C04 | C08 | 178.8° | 180.0° |
F07 | C06 | C08 | C09 | 0.4° | 0.0° |
F07 | C06 | C04 | C03 | 179.6° | 180.0° |
F07 | C06 | C08 | C32 | 179.3° | 180.0° |
N31 | C09 | C10 | N11 | 0.4° | 0.3° |
N31 | C09 | C08 | C06 | 38.1° | 0.0° |
N31 | C09 | C10 | C08 | 179.4° | 180.0° |
N31 | C09 | C08 | C32 | 141.7° | 180.0° |
N31 | C09 | C10 | H101 | 179.6° | 180.0° |
S20 | C19 | C28 | O18 | 122.0° | 119.9° |
S20 | C19 | C28 | H191 | 117.6° | 120.1° |
S20 | C19 | O18 | H191 | 114.6° | 120.1° |
S20 | C19 | C28 | C12 | 175.2° | 177.6° |
S20 | C19 | O18 | C15 | 159.8° | 178.9° |
S20 | C19 | C28 | H281 | 66.3° | 57.7° |
C28 | C19 | O18 | H191 | 119.5° | 120.0° |
C19 | C28 | C12 | N11 | 179.1° | 176.9° |
C19 | C28 | C12 | H281 | 118.7° | 119.9° |
C19 | C28 | C12 | C13 | 53.6° | 57.0° |
C28 | C19 | O18 | C15 | 74.3° | 61.2° |
C19 | C28 | C12 | H121 | 62.6° | 63.0° |
C19 | C28 | O29 | H291 | 180.0° | 60.0° |
O18 | C19 | C28 | C12 | 62.7° | 57.6° |
C19 | O18 | C15 | C13 | 67.9° | 61.2° |
C19 | O18 | C15 | C16 | 171.4° | 178.9° |
C19 | O18 | C15 | H151 | 52.2° | 58.9° |
O18 | C19 | C28 | H281 | 55.7° | 62.3° |
N11 | C12 | C28 | C13 | 127.2° | 119.9° |
N11 | C12 | C28 | H121 | 116.5° | 120.2° |
N11 | C12 | C13 | H121 | 115.3° | 120.2° |
C12 | N11 | C10 | C09 | 178.9° | 179.7° |
N11 | C12 | C13 | C15 | 178.0° | 176.8° |
N11 | C12 | C13 | O14 | 63.1° | 56.9° |
N11 | C12 | C13 | H131 | 58.5° | 63.2° |
C12 | N11 | C10 | H101 | 1.0° | 0.0° |
N11 | C12 | C28 | H281 | 62.2° | 57.0° |
C28 | C12 | C13 | H121 | 116.0° | 119.9° |
C28 | C12 | N11 | C10 | 63.8° | 35.0° |
C28 | C12 | C13 | C15 | 53.4° | 57.0° |
C28 | C12 | C13 | O14 | 65.5° | 62.9° |
C12 | C28 | C19 | H191 | 57.7° | 62.3° |
C28 | C12 | C13 | H131 | 172.8° | 177.0° |
C12 | C28 | O29 | H291 | 68.6° | 179.7° |
C13 | C12 | N11 | C10 | 65.2° | 84.5° |
C12 | C13 | C15 | O14 | 119.4° | 119.9° |
C12 | C13 | C15 | H131 | 119.4° | 120.0° |
C12 | C13 | C15 | O18 | 56.5° | 57.6° |
C12 | C13 | C15 | C16 | 171.9° | 177.6° |
C12 | C13 | O14 | H131 | 120.7° | 120.1° |
C12 | C13 | C15 | H151 | 64.5° | 62.4° |
C13 | C12 | C28 | H281 | 65.0° | 62.9° |
C12 | C13 | O14 | H141 | 180.0° | 180.0° |
N11 | C10 | C09 | H101 | 180.0° | 179.7° |
N11 | C10 | C09 | C08 | 179.0° | 179.7° |
C10 | N11 | C12 | H121 | 179.8° | 155.2° |
F05 | C04 | C06 | C03 | 179.3° | 179.9° |
F05 | C04 | C06 | C08 | 178.5° | 180.0° |
F05 | C04 | C03 | N02 | 1.5° | 0.1° |
F05 | C04 | C03 | C34 | 179.5° | 179.8° |
C04 | C06 | C08 | C09 | 179.2° | 180.0° |
C04 | C06 | C08 | C32 | 0.5° | 0.0° |
C06 | C04 | C03 | N02 | 177.8° | 180.0° |
C06 | C04 | C03 | C34 | 0.3° | 0.3° |
C06 | C08 | C09 | C10 | 142.6° | 180.0° |
C06 | C08 | C09 | C32 | 179.8° | 180.0° |
C08 | C06 | C04 | C03 | 0.8° | 0.0° |
C06 | C08 | C32 | C34 | 0.9° | 0.3° |
C06 | C08 | C32 | F33 | 179.4° | 179.9° |
C10 | C09 | C08 | C32 | 37.7° | 0.0° |
C09 | C08 | C32 | C34 | 179.4° | 179.8° |
C09 | C08 | C32 | F33 | 0.9° | 0.0° |
C08 | C09 | C10 | H101 | 1.0° | 0.0° |
C13 | C15 | O18 | C16 | 120.7° | 120.0° |
C13 | C15 | O18 | H151 | 120.1° | 120.0° |
C13 | C15 | C16 | H151 | 123.4° | 120.0° |
C15 | C13 | O14 | H131 | 120.3° | 120.2° |
C13 | C15 | C16 | O17 | 177.1° | 175.0° |
C13 | C15 | C16 | H162 | 57.3° | 55.0° |
C13 | C15 | C16 | H161 | 63.2° | 65.0° |
C15 | C13 | C12 | H121 | 62.7° | 62.9° |
C15 | C13 | O14 | H141 | 61.0° | 60.3° |
O18 | C15 | C16 | H151 | 119.8° | 120.0° |
O18 | C15 | C13 | O14 | 63.0° | 62.3° |
O18 | C15 | C16 | O17 | 66.1° | 65.1° |
C15 | O18 | C19 | H191 | 45.1° | 58.8° |
O18 | C15 | C16 | H162 | 174.1° | 174.9° |
O18 | C15 | C16 | H161 | 53.6° | 54.9° |
O18 | C15 | C13 | H131 | 175.9° | 177.6° |
C16 | C15 | C13 | O14 | 52.4° | 57.7° |
C15 | C16 | O17 | H162 | 119.8° | 120.0° |
C15 | C16 | O17 | H161 | 119.8° | 120.0° |
C15 | C16 | H162 | H161 | 120.7° | 120.0° |
C16 | C15 | C13 | H131 | 68.7° | 62.4° |
C15 | C16 | O17 | H171 | 180.0° | 180.0° |
O14 | C13 | C12 | H121 | 178.4° | 177.2° |
O14 | C13 | C15 | H151 | 176.1° | 177.7° |
C04 | C03 | N02 | C34 | 177.9° | 179.7° |
C04 | C03 | C34 | C32 | 1.7° | 0.5° |
C04 | C03 | N02 | C01 | 104.3° | 59.7° |
C04 | C03 | C34 | F35 | 175.6° | 179.7° |
C04 | C03 | N02 | H021 | 133.2° | 64.3° |
C08 | C32 | C34 | C03 | 2.0° | 0.5° |
C08 | C32 | C34 | F33 | 178.5° | 179.8° |
C08 | C32 | C34 | F35 | 175.2° | 179.7° |
O17 | C16 | H162 | H161 | 120.7° | 120.0° |
O17 | C16 | C15 | H151 | 53.7° | 55.0° |
N02 | C03 | C34 | C32 | 176.4° | 179.8° |
C03 | N02 | C01 | H021 | 122.5° | 124.0° |
N02 | C03 | C34 | F35 | 6.3° | 0.0° |
C03 | N02 | C01 | H013 | 180.0° | 180.0° |
C03 | N02 | C01 | H012 | 60.0° | 60.0° |
C03 | N02 | C01 | H011 | 60.0° | 60.0° |
C03 | C34 | C32 | F35 | 177.3° | 179.8° |
C03 | C34 | C32 | F33 | 179.4° | 179.7° |
C34 | C03 | N02 | C01 | 77.8° | 120.0° |
C34 | C03 | N02 | H021 | 44.7° | 116.0° |
F33 | C32 | C34 | F35 | 3.3° | 0.1° |
N02 | C01 | H013 | H012 | 120.0° | 120.0° |
N02 | C01 | H013 | H011 | 120.0° | 120.0° |
N02 | C01 | H012 | H011 | 120.0° | 120.0° |
H191 | C19 | C28 | H281 | 176.2° | 177.8° |
H221 | C22 | C23 | H231 | 0.5° | 0.1° |
H162 | C16 | C15 | H151 | 66.1° | 65.0° |
H162 | C16 | O17 | H171 | 60.2° | 60.0° |
H161 | C16 | C15 | H151 | 173.4° | 175.0° |
H161 | C16 | O17 | H171 | 60.2° | 60.0° |
H121 | C12 | C13 | H131 | 56.8° | 57.1° |
H121 | C12 | C28 | H281 | 178.8° | 177.2° |
H131 | C13 | C15 | H151 | 54.9° | 57.6° |
H131 | C13 | O14 | H141 | 59.3° | 59.9° |
H013 | C01 | H012 | H011 | 120.0° | 120.0° |
H013 | C01 | N02 | H021 | 57.5° | 56.0° |
H012 | C01 | N02 | H021 | 177.5° | 176.0° |
H011 | C01 | N02 | H021 | 62.5° | 64.0° |
H253 | C25 | H251 | H252 | 120.0° | 120.1° |
H261 | C26 | C27 | H271 | 0.4° | 0.2° |
H281 | C28 | O29 | H291 | 55.3° | 60.1° |