VCD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | O10 | sing | 1.43Å | 1.43Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C09 | O10 | sing | 1.43Å | 1.43Å | |
C09 | C08 | sing | 1.53Å | 1.55Å | |
C29 | C28 | sing | 1.53Å | 1.53Å | |
C29 | C23 | sing | 1.53Å | 1.53Å | |
C12 | N07 | sing | 1.47Å | 1.46Å | |
N07 | C06 | sing | 1.39Å | 1.39Å | |
N07 | C08 | sing | 1.47Å | 1.47Å | |
C06 | C01 | doub | 1.40Å | 1.41Å | Aromatic |
C06 | N05 | sing | 1.33Å | 1.36Å | Aromatic |
C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C13 | sing | 1.53Å | 1.56Å | |
C20 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.46Å | 1.40Å | Aromatic |
C21 | N22 | sing | 1.37Å | 1.34Å | Aromatic |
C28 | C23 | sing | 1.53Å | 1.53Å | |
N05 | C04 | doub | 1.33Å | 1.36Å | Aromatic |
C02 | C23 | sing | 1.51Å | 1.47Å | |
C02 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
C23 | S24 | sing | 1.81Å | 1.81Å | |
C04 | N03 | sing | 1.33Å | 1.36Å | Aromatic |
C04 | C14 | sing | 1.48Å | 1.41Å | |
C19 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
C19 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
N22 | C18 | sing | 1.38Å | 1.34Å | Aromatic |
C25 | S24 | sing | 1.81Å | 1.81Å | |
C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
S24 | O27 | doub | 1.42Å | 1.56Å | |
S24 | O26 | doub | 1.42Å | 1.55Å | |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | C11 | C12 | 112.1° | 109.3° |
C11 | O10 | C09 | 113.6° | 113.7° |
O10 | C11 | H111 | 108.8° | 109.5° |
O10 | C11 | H112 | 108.8° | 109.5° |
C11 | C12 | N07 | 113.0° | 109.3° |
C12 | C11 | H111 | 108.8° | 109.5° |
C12 | C11 | H112 | 108.8° | 109.6° |
C11 | C12 | H121 | 108.6° | 109.5° |
C11 | C12 | H122 | 108.6° | 109.5° |
O10 | C09 | C08 | 109.3° | 109.3° |
O10 | C09 | H091 | 109.5° | 109.5° |
O10 | C09 | H092 | 109.5° | 109.5° |
C09 | C08 | N07 | 109.3° | 109.3° |
C09 | C08 | C13 | 110.9° | 109.5° |
C09 | C08 | H081 | 107.8° | 109.5° |
C08 | C09 | H091 | 109.5° | 109.5° |
C08 | C09 | H092 | 109.5° | 109.5° |
C28 | C29 | C23 | 60.1° | 60.0° |
C29 | C28 | C23 | 59.8° | 60.0° |
C29 | C28 | H281 | 120.0° | 117.5° |
C29 | C28 | H282 | 120.0° | 117.5° |
C28 | C29 | H291 | 120.0° | 117.5° |
C28 | C29 | H292 | 120.0° | 117.5° |
C29 | C23 | C28 | 60.1° | 60.0° |
C29 | C23 | C02 | 120.0° | 117.5° |
C29 | C23 | S24 | 117.6° | 117.5° |
C23 | C29 | H291 | 120.0° | 117.5° |
C23 | C29 | H292 | 120.0° | 117.5° |
C12 | N07 | C06 | 117.1° | 111.0° |
C12 | N07 | C08 | 116.7° | 110.7° |
N07 | C12 | H121 | 108.6° | 109.6° |
N07 | C12 | H122 | 108.6° | 109.5° |
C06 | N07 | C08 | 119.0° | 111.0° |
N07 | C06 | C01 | 124.1° | 120.5° |
N07 | C06 | N05 | 118.0° | 120.5° |
N07 | C08 | C13 | 112.1° | 109.5° |
N07 | C08 | H081 | 108.8° | 109.5° |
C01 | C06 | N05 | 117.8° | 119.0° |
C06 | C01 | C02 | 119.9° | 118.5° |
C06 | C01 | H011 | 120.0° | 120.7° |
C06 | N05 | C04 | 123.0° | 120.6° |
C01 | C02 | C23 | 121.2° | 120.4° |
C01 | C02 | N03 | 117.8° | 119.3° |
C02 | C01 | H011 | 120.1° | 120.7° |
C13 | C08 | H081 | 107.8° | 109.5° |
C08 | C13 | H133 | 109.5° | 109.4° |
C08 | C13 | H131 | 109.5° | 109.4° |
C08 | C13 | H132 | 109.5° | 109.5° |
C21 | C20 | C19 | 106.8° | 107.0° |
C20 | C21 | N22 | 109.3° | 109.9° |
C21 | C20 | H201 | 126.6° | 126.4° |
C20 | C21 | H211 | 125.4° | 125.1° |
C20 | C19 | C14 | 133.2° | 134.0° |
C20 | C19 | C18 | 105.7° | 106.1° |
C19 | C20 | H201 | 126.6° | 126.5° |
C21 | N22 | C18 | 108.6° | 109.9° |
N22 | C21 | H211 | 125.4° | 125.0° |
C21 | N22 | H221 | 125.7° | 125.1° |
C28 | C23 | C02 | 121.6° | 117.5° |
C28 | C23 | S24 | 112.2° | 117.5° |
C23 | C28 | H281 | 120.0° | 117.5° |
C23 | C28 | H282 | 120.0° | 117.5° |
N05 | C04 | N03 | 117.7° | 121.6° |
N05 | C04 | C14 | 120.7° | 119.2° |
C23 | C02 | N03 | 121.0° | 120.3° |
C02 | C23 | S24 | 114.6° | 115.6° |
C02 | N03 | C04 | 123.7° | 121.0° |
C23 | S24 | C25 | 105.4° | 101.9° |
C23 | S24 | O27 | 106.5° | 108.6° |
C23 | S24 | O26 | 108.4° | 108.6° |
N03 | C04 | C14 | 121.5° | 119.2° |
C04 | C14 | C19 | 124.7° | 120.3° |
C04 | C14 | C15 | 118.2° | 120.3° |
C14 | C19 | C18 | 121.1° | 119.8° |
C19 | C14 | C15 | 117.0° | 119.4° |
C19 | C18 | N22 | 109.7° | 107.1° |
C19 | C18 | C17 | 121.4° | 119.5° |
N22 | C18 | C17 | 129.0° | 133.4° |
C18 | N22 | H221 | 125.7° | 125.0° |
C25 | S24 | O27 | 111.1° | 108.5° |
C25 | S24 | O26 | 107.6° | 108.6° |
S24 | C25 | H252 | 109.5° | 109.4° |
S24 | C25 | H253 | 109.5° | 109.5° |
S24 | C25 | H251 | 109.5° | 109.5° |
C14 | C15 | C16 | 121.1° | 120.3° |
C14 | C15 | H151 | 119.4° | 119.9° |
C18 | C17 | C16 | 118.2° | 120.2° |
C18 | C17 | H171 | 120.9° | 119.9° |
O27 | S24 | O26 | 117.2° | 119.2° |
C15 | C16 | C17 | 121.1° | 120.8° |
C16 | C15 | H151 | 119.4° | 119.8° |
C15 | C16 | H161 | 119.4° | 119.7° |
C17 | C16 | H161 | 119.4° | 119.5° |
C16 | C17 | H171 | 120.9° | 119.9° |
H111 | C11 | H112 | 109.4° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.5° |
H133 | C13 | H131 | 109.4° | 109.5° |
H133 | C13 | H132 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
H252 | C25 | H253 | 109.5° | 109.5° |
H252 | C25 | H251 | 109.5° | 109.5° |
H253 | C25 | H251 | 109.5° | 109.5° |
H281 | C28 | H282 | 109.5° | 115.5° |
H291 | C29 | H292 | 109.4° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | C11 | C12 | H111 | 120.4° | 119.9° |
O10 | C11 | C12 | H112 | 120.4° | 120.0° |
C11 | O10 | C09 | C08 | 62.2° | 58.7° |
O10 | C11 | C12 | N07 | 42.9° | 56.9° |
O10 | C11 | H111 | H112 | 118.8° | 120.1° |
C11 | O10 | C09 | H091 | 57.7° | 178.6° |
C11 | O10 | C09 | H092 | 177.8° | 61.3° |
O10 | C11 | C12 | H121 | 77.7° | 63.2° |
O10 | C11 | C12 | H122 | 163.4° | 176.8° |
C12 | C11 | O10 | C09 | 55.0° | 58.6° |
C11 | C12 | N07 | H121 | 120.5° | 120.0° |
C11 | C12 | N07 | H122 | 120.5° | 119.9° |
C11 | C12 | N07 | C06 | 167.8° | 177.6° |
C11 | C12 | N07 | C08 | 42.2° | 58.6° |
C12 | C11 | H111 | H112 | 118.8° | 120.1° |
C11 | C12 | H121 | H122 | 118.4° | 120.0° |
O10 | C09 | C08 | H091 | 120.0° | 119.9° |
O10 | C09 | C08 | H092 | 120.0° | 120.0° |
O10 | C09 | C08 | N07 | 56.7° | 56.9° |
O10 | C09 | C08 | C13 | 67.4° | 63.1° |
C09 | O10 | C11 | H111 | 175.4° | 61.3° |
C09 | O10 | C11 | H112 | 65.4° | 178.6° |
O10 | C09 | C08 | H081 | 174.9° | 176.9° |
O10 | C09 | H091 | H092 | 120.1° | 120.1° |
C09 | C08 | N07 | C12 | 48.8° | 58.6° |
C09 | C08 | N07 | C06 | 161.8° | 177.6° |
C09 | C08 | N07 | C13 | 123.4° | 119.9° |
C09 | C08 | N07 | H081 | 117.5° | 120.0° |
C09 | C08 | C13 | H081 | 117.8° | 120.1° |
C08 | C09 | H091 | H092 | 120.1° | 120.1° |
C09 | C08 | C13 | H133 | 180.0° | 59.9° |
C09 | C08 | C13 | H131 | 60.0° | 179.9° |
C09 | C08 | C13 | H132 | 60.0° | 60.1° |
C28 | C29 | C23 | H291 | 109.5° | 107.5° |
C28 | C29 | C23 | H292 | 109.5° | 107.5° |
C29 | C28 | C23 | H281 | 109.4° | 107.5° |
C29 | C28 | C23 | H282 | 109.4° | 107.5° |
C29 | C28 | C23 | C02 | 108.9° | 107.5° |
C28 | C29 | C23 | S24 | 101.0° | 107.5° |
C29 | C28 | H281 | H282 | 144.8° | 145.7° |
C28 | C29 | H291 | H292 | 144.7° | 145.7° |
C29 | C23 | C02 | C01 | 58.7° | 29.7° |
C29 | C23 | C02 | S24 | 148.5° | 145.7° |
C29 | C23 | C02 | N03 | 121.9° | 150.3° |
C29 | C23 | S24 | C25 | 79.3° | 148.5° |
C29 | C23 | S24 | O27 | 38.8° | 97.0° |
C29 | C23 | S24 | O26 | 165.7° | 34.0° |
C23 | C29 | H291 | H292 | 144.7° | 145.7° |
C12 | N07 | C06 | C08 | 149.3° | 123.6° |
C12 | N07 | C06 | C01 | 8.7° | 56.0° |
C12 | N07 | C06 | N05 | 167.8° | 123.9° |
C12 | N07 | C08 | C13 | 74.6° | 61.3° |
N07 | C12 | C11 | H111 | 163.3° | 63.1° |
N07 | C12 | C11 | H112 | 77.5° | 176.8° |
C12 | N07 | C08 | H081 | 166.3° | 178.6° |
N07 | C12 | H121 | H122 | 118.4° | 120.2° |
N07 | C06 | C01 | N05 | 176.5° | 179.9° |
N07 | C06 | C01 | C02 | 178.7° | 180.0° |
C06 | N07 | C08 | C13 | 74.8° | 62.5° |
N07 | C06 | N05 | C04 | 179.9° | 179.4° |
N07 | C06 | C01 | H011 | 1.3° | 0.3° |
C06 | N07 | C08 | H081 | 44.3° | 57.6° |
C06 | N07 | C12 | H121 | 71.7° | 62.4° |
C06 | N07 | C12 | H122 | 47.3° | 57.7° |
C08 | N07 | C06 | C01 | 158.0° | 179.6° |
C08 | N07 | C06 | N05 | 18.5° | 0.3° |
N07 | C08 | C13 | H081 | 119.7° | 120.1° |
N07 | C08 | C09 | H091 | 63.3° | 176.8° |
N07 | C08 | C09 | H092 | 176.7° | 63.1° |
C08 | N07 | C12 | H121 | 78.3° | 61.3° |
C08 | N07 | C12 | H122 | 162.7° | 178.6° |
N07 | C08 | C13 | H133 | 57.5° | 59.8° |
N07 | C08 | C13 | H131 | 177.5° | 60.1° |
N07 | C08 | C13 | H132 | 62.5° | 179.9° |
C06 | C01 | C02 | H011 | 180.0° | 179.7° |
C01 | C06 | N05 | C04 | 3.2° | 0.5° |
C06 | C01 | C02 | C23 | 179.3° | 179.6° |
C06 | C01 | C02 | N03 | 1.3° | 0.4° |
N05 | C06 | C01 | C02 | 2.1° | 0.1° |
C06 | N05 | C04 | N03 | 3.3° | 0.8° |
C06 | N05 | C04 | C14 | 178.9° | 179.7° |
N05 | C06 | C01 | H011 | 177.9° | 179.7° |
C01 | C02 | C23 | C28 | 12.6° | 38.9° |
C01 | C02 | C23 | N03 | 179.4° | 180.0° |
C01 | C02 | C23 | S24 | 152.8° | 175.5° |
C01 | C02 | N03 | C04 | 1.5° | 0.0° |
C13 | C08 | C09 | H091 | 172.6° | 56.9° |
C13 | C08 | C09 | H092 | 52.6° | 176.9° |
C08 | C13 | H133 | H131 | 120.0° | 119.9° |
C08 | C13 | H133 | H132 | 120.0° | 120.0° |
C08 | C13 | H131 | H132 | 120.0° | 120.0° |
C21 | C20 | C19 | H201 | 180.0° | 179.5° |
C20 | C21 | N22 | H211 | 180.0° | 179.4° |
C21 | C20 | C19 | C14 | 179.5° | 180.0° |
C21 | C20 | C19 | C18 | 0.3° | 0.2° |
C20 | C21 | N22 | C18 | 0.8° | 0.7° |
C20 | C21 | N22 | H221 | 179.2° | 180.0° |
C19 | C20 | C21 | N22 | 0.7° | 0.5° |
C20 | C19 | C14 | C04 | 2.8° | 0.0° |
C20 | C19 | C14 | C18 | 179.1° | 179.8° |
C20 | C19 | C18 | N22 | 0.2° | 0.1° |
C20 | C19 | C14 | C15 | 179.6° | 179.7° |
C20 | C19 | C18 | C17 | 179.6° | 179.7° |
C19 | C20 | C21 | H211 | 179.3° | 180.0° |
C21 | N22 | C18 | C19 | 0.6° | 0.5° |
C21 | N22 | C18 | H221 | 180.0° | 179.4° |
C21 | N22 | C18 | C17 | 180.0° | 179.3° |
N22 | C21 | C20 | H201 | 179.3° | 180.0° |
C28 | C23 | C02 | S24 | 140.2° | 145.6° |
C28 | C23 | C02 | N03 | 166.8° | 141.1° |
C28 | C23 | S24 | C25 | 146.1° | 79.9° |
C28 | C23 | S24 | O27 | 27.9° | 165.7° |
C28 | C23 | S24 | O26 | 99.0° | 34.7° |
C23 | C28 | H281 | H282 | 144.8° | 145.7° |
N05 | C04 | N03 | C02 | 2.5° | 0.6° |
N05 | C04 | N03 | C14 | 175.6° | 179.5° |
N05 | C04 | C14 | C19 | 29.3° | 0.3° |
N05 | C04 | C14 | C15 | 147.5° | 179.4° |
C23 | C02 | N03 | C04 | 179.1° | 179.9° |
C02 | C23 | S24 | C25 | 70.0° | 65.8° |
C02 | C23 | S24 | O27 | 171.9° | 48.7° |
C02 | C23 | S24 | O26 | 45.0° | 179.7° |
C23 | C02 | C01 | H011 | 0.7° | 0.0° |
C02 | C23 | C28 | H281 | 0.5° | 145.0° |
C02 | C23 | C28 | H282 | 141.7° | 0.0° |
C02 | C23 | C29 | H291 | 139.1° | 0.0° |
C02 | C23 | C29 | H292 | 1.9° | 145.0° |
N03 | C02 | C23 | S24 | 26.6° | 4.5° |
C02 | N03 | C04 | C14 | 178.0° | 180.0° |
N03 | C02 | C01 | H011 | 178.7° | 180.0° |
C23 | S24 | C25 | O27 | 115.0° | 114.5° |
C23 | S24 | C25 | O26 | 115.5° | 114.5° |
C23 | S24 | O27 | O26 | 121.5° | 125.0° |
C23 | S24 | C25 | H252 | 180.0° | 65.0° |
C23 | S24 | C25 | H253 | 60.0° | 175.1° |
C23 | S24 | C25 | H251 | 60.0° | 55.0° |
S24 | C23 | C28 | H281 | 140.5° | 0.0° |
S24 | C23 | C28 | H282 | 0.6° | 145.0° |
S24 | C23 | C29 | H291 | 8.5° | 145.0° |
S24 | C23 | C29 | H292 | 149.5° | 0.0° |
N03 | C04 | C14 | C19 | 155.2° | 179.7° |
N03 | C04 | C14 | C15 | 28.0° | 0.0° |
C04 | C14 | C19 | C15 | 176.8° | 179.7° |
C04 | C14 | C19 | C18 | 178.1° | 179.8° |
C04 | C14 | C15 | C16 | 178.4° | 180.0° |
C04 | C14 | C15 | H151 | 1.6° | 0.0° |
C14 | C19 | C18 | N22 | 179.1° | 179.7° |
C14 | C19 | C18 | C17 | 0.3° | 0.5° |
C19 | C14 | C15 | C16 | 1.4° | 0.3° |
C19 | C14 | C15 | H151 | 178.6° | 179.7° |
C14 | C19 | C20 | H201 | 0.5° | 0.5° |
C19 | C18 | N22 | C17 | 179.4° | 179.8° |
C18 | C19 | C14 | C15 | 1.3° | 0.5° |
C19 | C18 | C17 | C16 | 0.7° | 0.3° |
C19 | C18 | C17 | H171 | 179.3° | 179.8° |
C18 | C19 | C20 | H201 | 179.7° | 179.7° |
C19 | C18 | N22 | H221 | 179.4° | 179.8° |
N22 | C18 | C17 | C16 | 180.0° | 180.0° |
N22 | C18 | C17 | H171 | 0.0° | 0.0° |
C18 | N22 | C21 | H211 | 179.2° | 179.9° |
C25 | S24 | O27 | O26 | 124.2° | 125.0° |
S24 | C25 | H252 | H253 | 120.0° | 120.0° |
S24 | C25 | H252 | H251 | 120.0° | 120.0° |
S24 | C25 | H253 | H251 | 120.0° | 120.1° |
C14 | C15 | C16 | H151 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.4° | 0.1° |
C14 | C15 | C16 | H161 | 179.5° | 180.0° |
C18 | C17 | C16 | C15 | 0.6° | 0.0° |
C18 | C17 | C16 | H171 | 180.0° | 180.0° |
C18 | C17 | C16 | H161 | 179.4° | 180.0° |
C17 | C18 | N22 | H221 | 0.0° | 0.1° |
O27 | S24 | C25 | H252 | 65.0° | 179.5° |
O27 | S24 | C25 | H253 | 55.0° | 60.6° |
O27 | S24 | C25 | H251 | 175.0° | 59.5° |
O26 | S24 | C25 | H252 | 64.5° | 49.6° |
O26 | S24 | C25 | H253 | 175.5° | 70.4° |
O26 | S24 | C25 | H251 | 55.5° | 169.5° |
C15 | C16 | C17 | H161 | 180.0° | 179.9° |
C15 | C16 | C17 | H171 | 179.4° | 180.0° |
C17 | C16 | C15 | H151 | 179.6° | 180.0° |
H111 | C11 | C12 | H121 | 42.8° | 176.9° |
H111 | C11 | C12 | H122 | 76.2° | 56.9° |
H112 | C11 | C12 | H121 | 161.9° | 56.8° |
H112 | C11 | C12 | H122 | 43.0° | 63.2° |
H081 | C08 | C09 | H091 | 54.9° | 63.2° |
H081 | C08 | C09 | H092 | 65.1° | 56.9° |
H081 | C08 | C13 | H133 | 62.2° | 180.0° |
H081 | C08 | C13 | H131 | 57.8° | 60.0° |
H081 | C08 | C13 | H132 | 177.8° | 60.0° |
H133 | C13 | H131 | H132 | 120.0° | 120.1° |
H151 | C15 | C16 | H161 | 0.5° | 0.0° |
H161 | C16 | C17 | H171 | 0.6° | 0.1° |
H201 | C20 | C21 | H211 | 0.7° | 0.6° |
H211 | C21 | N22 | H221 | 0.8° | 0.6° |
H252 | C25 | H253 | H251 | 120.0° | 120.0° |
H281 | C28 | C29 | H291 | 141.0° | 145.0° |
H281 | C28 | C29 | H292 | 0.1° | 0.0° |
H282 | C28 | C29 | H291 | 0.1° | 0.0° |
H282 | C28 | C29 | H292 | 141.1° | 145.0° |