UQ4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | doub | 0.00Å | 1.18Å | |
C02 | C50 | sing | 0.00Å | 1.49Å | |
C50 | C51 | sing | 0.00Å | 1.52Å | |
C51 | N52 | sing | 0.00Å | 1.49Å | |
C53 | C64 | sing | 0.00Å | 1.39Å | Aromatic |
C53 | N52 | sing | 0.00Å | 1.51Å | |
C53 | C54 | doub | 0.00Å | 1.38Å | Aromatic |
C54 | C55 | sing | 0.00Å | 1.41Å | Aromatic |
C55 | C56 | doub | 0.00Å | 1.39Å | Aromatic |
C56 | C60 | sing | 0.00Å | 1.38Å | Aromatic |
C56 | N57 | sing | 0.00Å | 1.47Å | |
C60 | N61 | doub | 0.00Å | 1.35Å | Aromatic |
C60 | C64 | sing | 0.00Å | 1.41Å | Aromatic |
C64 | N63 | doub | 0.00Å | 1.35Å | Aromatic |
N57 | O58 | doub | 0.00Å | 1.40Å | |
N57 | O59 | sing | 0.00Å | 1.18Å | |
N61 | O62 | sing | 0.00Å | 1.31Å | Aromatic |
N63 | O62 | sing | 0.00Å | 1.31Å | Aromatic |
C50 | H501 | sing | 0.00Å | 1.10Å | |
C50 | H502 | sing | 0.00Å | 1.10Å | |
C51 | H512 | sing | 0.00Å | 1.10Å | |
C51 | H511 | sing | 0.00Å | 1.10Å | |
C54 | H541 | sing | 0.00Å | 1.08Å | |
C55 | H551 | sing | 0.00Å | 1.08Å | |
N52 | H521 | sing | 0.00Å | 1.00Å | |
C02 | OXT | sing | 0.00Å | 1.46Å | |
OXT | HXT | sing | 0.00Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C50 | 118.0° | 90.0° |
O01 | C02 | OXT | 120.5° | 90.0° |
C02 | C50 | C51 | 111.8° | 90.0° |
C02 | C50 | H501 | 108.9° | 90.0° |
C02 | C50 | H502 | 108.9° | 90.0° |
C50 | C02 | OXT | 121.5° | 90.0° |
C50 | C51 | N52 | 109.8° | 90.0° |
C51 | C50 | H501 | 108.9° | 90.0° |
C51 | C50 | H502 | 108.9° | 90.0° |
C50 | C51 | H512 | 109.4° | 90.0° |
C50 | C51 | H511 | 109.4° | 90.0° |
C51 | N52 | C53 | 119.6° | 90.0° |
N52 | C51 | H512 | 109.4° | 90.0° |
N52 | C51 | H511 | 109.4° | 90.0° |
C51 | N52 | H521 | 106.9° | 90.0° |
C64 | C53 | N52 | 119.9° | 90.0° |
C64 | C53 | C54 | 120.5° | 90.0° |
C53 | C64 | C60 | 119.5° | 90.0° |
C53 | C64 | N63 | 134.0° | 90.0° |
N52 | C53 | C54 | 119.6° | 90.0° |
C53 | N52 | H521 | 106.9° | 90.0° |
C53 | C54 | C55 | 120.0° | 90.0° |
C53 | C54 | H541 | 120.0° | 90.0° |
C54 | C55 | C56 | 119.6° | 90.0° |
C55 | C54 | H541 | 120.0° | 90.0° |
C54 | C55 | H551 | 120.2° | 90.0° |
C55 | C56 | C60 | 120.7° | 90.0° |
C55 | C56 | N57 | 119.8° | 90.0° |
C56 | C55 | H551 | 120.2° | 90.0° |
C60 | C56 | N57 | 119.5° | 90.0° |
C56 | C60 | N61 | 134.3° | 90.0° |
C56 | C60 | C64 | 119.7° | 90.0° |
C56 | N57 | O58 | 118.8° | 90.0° |
C56 | N57 | O59 | 119.9° | 90.0° |
N61 | C60 | C64 | 106.0° | 90.0° |
C60 | N61 | O62 | 108.0° | 90.0° |
C60 | C64 | N63 | 106.5° | 90.0° |
C64 | N63 | O62 | 107.5° | 90.0° |
O58 | N57 | O59 | 121.3° | 90.0° |
N61 | O62 | N63 | 111.9° | 90.0° |
H501 | C50 | H502 | 109.4° | 90.0° |
H512 | C51 | H511 | 109.5° | 90.0° |
C02 | OXT | HXT | 109.5° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C50 | OXT | 179.5° | 90.0° |
O01 | C02 | C50 | C51 | 25.2° | 90.0° |
O01 | C02 | C50 | H501 | 95.1° | 90.0° |
O01 | C02 | C50 | H502 | 145.6° | 90.0° |
O01 | C02 | OXT | HXT | 0.0° | 90.0° |
C02 | C50 | C51 | H501 | 120.3° | 90.0° |
C02 | C50 | C51 | H502 | 120.4° | 90.0° |
C02 | C50 | C51 | N52 | 32.5° | 90.0° |
C02 | C50 | H501 | H502 | 118.9° | 90.0° |
C02 | C50 | C51 | H512 | 152.5° | 90.0° |
C02 | C50 | C51 | H511 | 87.6° | 90.0° |
C50 | C02 | OXT | HXT | 179.5° | 90.0° |
C50 | C51 | N52 | H512 | 120.1° | 90.0° |
C50 | C51 | N52 | H511 | 120.1° | 90.0° |
C50 | C51 | N52 | C53 | 99.4° | 90.0° |
C51 | C50 | H501 | H502 | 118.9° | 90.0° |
C50 | C51 | H512 | H511 | 119.8° | 90.0° |
C50 | C51 | N52 | H521 | 139.1° | 90.0° |
C51 | C50 | C02 | OXT | 154.2° | 90.0° |
C51 | N52 | C53 | C64 | 130.7° | 90.0° |
C51 | N52 | C53 | H521 | 121.4° | 90.0° |
C51 | N52 | C53 | C54 | 50.8° | 90.0° |
N52 | C51 | C50 | H501 | 87.9° | 90.0° |
N52 | C51 | C50 | H502 | 152.8° | 90.0° |
N52 | C51 | H512 | H511 | 119.8° | 90.0° |
C64 | C53 | N52 | C54 | 178.5° | 90.0° |
C64 | C53 | C54 | C55 | 2.1° | 90.0° |
C53 | C64 | C60 | C56 | 0.5° | 90.0° |
C53 | C64 | C60 | N61 | 179.3° | 90.0° |
C53 | C64 | C60 | N63 | 178.8° | 90.0° |
C53 | C64 | N63 | O62 | 179.7° | 90.0° |
C64 | C53 | C54 | H541 | 177.8° | 90.0° |
C64 | C53 | N52 | H521 | 107.9° | 90.0° |
N52 | C53 | C54 | C55 | 179.3° | 90.0° |
N52 | C53 | C64 | C60 | 179.9° | 90.0° |
N52 | C53 | C64 | N63 | 1.5° | 90.0° |
C53 | N52 | C51 | H512 | 20.6° | 90.0° |
C53 | N52 | C51 | H511 | 140.5° | 90.0° |
N52 | C53 | C54 | H541 | 0.7° | 90.0° |
C53 | C54 | C55 | H541 | 180.0° | 90.0° |
C53 | C54 | C55 | C56 | 1.6° | 90.0° |
C54 | C53 | C64 | C60 | 1.6° | 90.0° |
C54 | C53 | C64 | N63 | 180.0° | 90.0° |
C53 | C54 | C55 | H551 | 178.4° | 90.0° |
C54 | C53 | N52 | H521 | 70.7° | 90.0° |
C54 | C55 | C56 | H551 | 180.0° | 90.0° |
C54 | C55 | C56 | C60 | 0.5° | 90.0° |
C54 | C55 | C56 | N57 | 178.7° | 90.0° |
C55 | C56 | C60 | N57 | 179.2° | 90.0° |
C55 | C56 | C60 | N61 | 179.8° | 90.0° |
C55 | C56 | C60 | C64 | 0.0° | 90.0° |
C55 | C56 | N57 | O58 | 159.2° | 90.0° |
C55 | C56 | N57 | O59 | 19.6° | 90.0° |
C56 | C55 | C54 | H541 | 178.4° | 90.0° |
C56 | C60 | N61 | C64 | 179.7° | 90.0° |
C56 | C60 | C64 | N63 | 179.3° | 90.0° |
C60 | C56 | N57 | O58 | 20.0° | 90.0° |
C60 | C56 | N57 | O59 | 161.3° | 90.0° |
C56 | C60 | N61 | O62 | 180.0° | 90.0° |
C60 | C56 | C55 | H551 | 179.5° | 90.0° |
N57 | C56 | C60 | N61 | 1.1° | 90.0° |
N57 | C56 | C60 | C64 | 179.2° | 90.0° |
C56 | N57 | O58 | O59 | 178.7° | 90.0° |
N57 | C56 | C55 | H551 | 1.4° | 90.0° |
N61 | C60 | C64 | N63 | 0.5° | 90.0° |
C60 | N61 | O62 | N63 | 1.0° | 90.0° |
C64 | C60 | N61 | O62 | 0.3° | 90.0° |
C60 | C64 | N63 | O62 | 1.1° | 90.0° |
C64 | N63 | O62 | N61 | 1.4° | 90.0° |
H501 | C50 | C51 | H512 | 32.2° | 90.0° |
H501 | C50 | C51 | H511 | 152.1° | 90.0° |
H501 | C50 | C02 | OXT | 85.4° | 90.0° |
H502 | C50 | C51 | H512 | 87.1° | 90.0° |
H502 | C50 | C51 | H511 | 32.8° | 90.0° |
H502 | C50 | C02 | OXT | 33.9° | 90.0° |
H512 | C51 | N52 | H521 | 100.8° | 90.0° |
H511 | C51 | N52 | H521 | 19.1° | 90.0° |
H541 | C54 | C55 | H551 | 1.6° | 90.0° |