GZS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C59 | C60 | doub | 1.38Å | 1.40Å | Aromatic |
C59 | C58 | sing | 1.38Å | 1.40Å | Aromatic |
C60 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
C58 | C57 | doub | 1.38Å | 1.40Å | Aromatic |
C61 | C56 | doub | 1.39Å | 1.39Å | Aromatic |
C57 | C56 | sing | 1.39Å | 1.40Å | Aromatic |
C56 | O55 | sing | 1.36Å | 1.35Å | |
O55 | C52 | sing | 1.36Å | 1.36Å | |
C52 | C53 | doub | 1.39Å | 1.40Å | Aromatic |
C52 | C51 | sing | 1.39Å | 1.38Å | Aromatic |
C53 | C54 | sing | 1.38Å | 1.37Å | Aromatic |
C51 | C50 | doub | 1.38Å | 1.38Å | Aromatic |
C54 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
C50 | C49 | sing | 1.38Å | 1.39Å | Aromatic |
C49 | S48 | sing | 1.76Å | 1.58Å | |
N47 | S48 | sing | 1.66Å | 1.62Å | |
N47 | C46 | sing | 1.47Å | 1.48Å | |
S48 | O62 | doub | 1.42Å | 1.45Å | |
S48 | O63 | doub | 1.42Å | 1.43Å | |
C45 | C46 | sing | 1.53Å | 1.53Å | |
C45 | C44 | sing | 1.53Å | 1.53Å | |
O64 | C43 | doub | 1.21Å | 1.24Å | |
C44 | C43 | sing | 1.51Å | 1.51Å | |
C43 | OXT | sing | 1.34Å | 1.33Å | |
C44 | H1 | sing | 1.09Å | 1.10Å | |
C44 | H2 | sing | 1.09Å | 1.10Å | |
C45 | H3 | sing | 1.09Å | 1.10Å | |
C45 | H4 | sing | 1.09Å | 1.10Å | |
C46 | H5 | sing | 1.09Å | 1.10Å | |
C46 | H6 | sing | 1.09Å | 1.10Å | |
N47 | H7 | sing | 0.97Å | 1.00Å | |
C54 | H8 | sing | 1.08Å | 1.08Å | |
C53 | H9 | sing | 1.08Å | 1.08Å | |
C61 | H10 | sing | 1.08Å | 1.08Å | |
C60 | H11 | sing | 1.08Å | 1.08Å | |
C59 | H12 | sing | 1.08Å | 1.08Å | |
C58 | H13 | sing | 1.08Å | 1.08Å | |
C57 | H14 | sing | 1.08Å | 1.08Å | |
C51 | H15 | sing | 1.08Å | 1.08Å | |
C50 | H16 | sing | 1.08Å | 1.08Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C60 | C59 | C58 | 119.8° | 120.1° |
C59 | C60 | C61 | 119.4° | 120.1° |
C59 | C60 | H11 | 120.3° | 120.0° |
C60 | C59 | H12 | 120.1° | 119.9° |
C59 | C58 | C57 | 120.6° | 120.0° |
C58 | C59 | H12 | 120.1° | 119.9° |
C59 | C58 | H13 | 119.7° | 120.0° |
C60 | C61 | C56 | 120.4° | 119.9° |
C60 | C61 | H10 | 119.8° | 120.1° |
C61 | C60 | H11 | 120.3° | 120.0° |
C58 | C57 | C56 | 119.1° | 119.9° |
C57 | C58 | H13 | 119.7° | 120.0° |
C58 | C57 | H14 | 120.5° | 120.0° |
C61 | C56 | C57 | 120.6° | 119.9° |
C61 | C56 | O55 | 118.7° | 120.0° |
C56 | C61 | H10 | 119.8° | 120.0° |
C57 | C56 | O55 | 120.6° | 120.1° |
C56 | C57 | H14 | 120.4° | 120.0° |
C56 | O55 | C52 | 114.9° | 118.0° |
O55 | C52 | C53 | 120.6° | 120.0° |
O55 | C52 | C51 | 119.0° | 120.0° |
C53 | C52 | C51 | 120.3° | 119.9° |
C52 | C53 | C54 | 120.0° | 119.9° |
C52 | C53 | H9 | 120.0° | 120.1° |
C52 | C51 | C50 | 119.7° | 119.9° |
C52 | C51 | H15 | 120.1° | 120.1° |
C53 | C54 | C49 | 119.3° | 120.1° |
C53 | C54 | H8 | 120.4° | 120.0° |
C54 | C53 | H9 | 120.0° | 120.0° |
C51 | C50 | C49 | 119.1° | 120.1° |
C50 | C51 | H15 | 120.2° | 120.0° |
C51 | C50 | H16 | 120.5° | 120.0° |
C54 | C49 | C50 | 121.5° | 120.1° |
C54 | C49 | S48 | 117.6° | 120.0° |
C49 | C54 | H8 | 120.3° | 120.0° |
C50 | C49 | S48 | 120.9° | 119.9° |
C49 | C50 | H16 | 120.4° | 119.9° |
C49 | S48 | N47 | 102.6° | 107.2° |
C49 | S48 | O62 | 113.2° | 106.4° |
C49 | S48 | O63 | 105.6° | 106.4° |
S48 | N47 | C46 | 111.9° | 119.9° |
N47 | S48 | O62 | 109.5° | 106.4° |
N47 | S48 | O63 | 115.4° | 106.4° |
S48 | N47 | H7 | 108.9° | 120.1° |
N47 | C46 | C45 | 110.5° | 109.4° |
N47 | C46 | H5 | 109.2° | 109.5° |
N47 | C46 | H6 | 109.2° | 109.5° |
C46 | N47 | H7 | 108.8° | 120.0° |
O62 | S48 | O63 | 110.3° | 123.1° |
C46 | C45 | C44 | 110.5° | 109.5° |
C46 | C45 | H3 | 109.2° | 109.5° |
C46 | C45 | H4 | 109.2° | 109.6° |
C45 | C46 | H5 | 109.2° | 109.5° |
C45 | C46 | H6 | 109.2° | 109.5° |
C45 | C44 | C43 | 110.5° | 109.5° |
C45 | C44 | H1 | 109.2° | 109.5° |
C45 | C44 | H2 | 109.2° | 109.5° |
C44 | C45 | H3 | 109.2° | 109.5° |
C44 | C45 | H4 | 109.2° | 109.4° |
O64 | C43 | C44 | 118.9° | 120.0° |
O64 | C43 | OXT | 124.2° | 120.0° |
C44 | C43 | OXT | 116.9° | 120.0° |
C43 | C44 | H1 | 109.2° | 109.5° |
C43 | C44 | H2 | 109.2° | 109.5° |
C43 | OXT | HXT | 109.5° | 117.0° |
H1 | C44 | H2 | 109.5° | 109.5° |
H3 | C45 | H4 | 109.5° | 109.4° |
H5 | C46 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C60 | C59 | C58 | H12 | 180.0° | 180.0° |
C59 | C60 | C61 | H11 | 180.0° | 179.9° |
C60 | C59 | C58 | C57 | 0.7° | 0.3° |
C59 | C60 | C61 | C56 | 0.9° | 0.0° |
C59 | C60 | C61 | H10 | 179.1° | 179.9° |
C60 | C59 | C58 | H13 | 179.3° | 180.0° |
C58 | C59 | C60 | C61 | 0.5° | 0.0° |
C59 | C58 | C57 | H13 | 180.0° | 179.8° |
C59 | C58 | C57 | C56 | 0.3° | 0.6° |
C58 | C59 | C60 | H11 | 179.5° | 179.9° |
C59 | C58 | C57 | H14 | 179.7° | 180.0° |
C60 | C61 | C56 | H10 | 180.0° | 179.9° |
C60 | C61 | C56 | C57 | 2.0° | 0.3° |
C60 | C61 | C56 | O55 | 179.4° | 180.0° |
C61 | C60 | C59 | H12 | 179.6° | 180.0° |
C58 | C57 | C56 | C61 | 1.7° | 0.6° |
C58 | C57 | C56 | H14 | 180.0° | 179.4° |
C58 | C57 | C56 | O55 | 179.1° | 179.7° |
C57 | C58 | C59 | H12 | 179.3° | 179.7° |
C61 | C56 | C57 | O55 | 177.4° | 179.7° |
C61 | C56 | O55 | C52 | 119.7° | 90.0° |
C56 | C61 | C60 | H11 | 179.1° | 179.9° |
C61 | C56 | C57 | H14 | 178.3° | 180.0° |
C57 | C56 | O55 | C52 | 57.7° | 90.3° |
C57 | C56 | C61 | H10 | 178.0° | 179.8° |
C56 | C57 | C58 | H13 | 179.7° | 179.6° |
C56 | O55 | C52 | C53 | 19.0° | 0.5° |
C56 | O55 | C52 | C51 | 160.3° | 179.4° |
O55 | C56 | C61 | H10 | 0.6° | 0.1° |
O55 | C56 | C57 | H14 | 0.9° | 0.3° |
O55 | C52 | C53 | C51 | 179.3° | 180.0° |
O55 | C52 | C53 | C54 | 179.7° | 180.0° |
O55 | C52 | C51 | C50 | 180.0° | 179.8° |
O55 | C52 | C53 | H9 | 0.3° | 0.0° |
O55 | C52 | C51 | H15 | 0.0° | 0.1° |
C52 | C53 | C54 | H9 | 180.0° | 180.0° |
C53 | C52 | C51 | C50 | 0.6° | 0.2° |
C52 | C53 | C54 | C49 | 0.5° | 0.0° |
C52 | C53 | C54 | H8 | 179.5° | 180.0° |
C53 | C52 | C51 | H15 | 179.3° | 180.0° |
C51 | C52 | C53 | C54 | 0.4° | 0.0° |
C52 | C51 | C50 | H15 | 180.0° | 179.8° |
C52 | C51 | C50 | C49 | 0.1° | 0.4° |
C51 | C52 | C53 | H9 | 179.6° | 180.0° |
C52 | C51 | C50 | H16 | 179.9° | 179.9° |
C53 | C54 | C49 | H8 | 180.0° | 180.0° |
C53 | C54 | C49 | C50 | 1.3° | 0.2° |
C53 | C54 | C49 | S48 | 180.0° | 180.0° |
C51 | C50 | C49 | C54 | 1.0° | 0.4° |
C51 | C50 | C49 | H16 | 180.0° | 179.7° |
C51 | C50 | C49 | S48 | 179.7° | 179.8° |
C54 | C49 | C50 | S48 | 178.7° | 179.8° |
C54 | C49 | S48 | N47 | 88.4° | 90.0° |
C54 | C49 | S48 | O62 | 29.5° | 23.6° |
C54 | C49 | S48 | O63 | 150.3° | 156.5° |
C49 | C54 | C53 | H9 | 179.5° | 180.0° |
C54 | C49 | C50 | H16 | 179.0° | 179.9° |
C50 | C49 | S48 | N47 | 90.3° | 90.3° |
C50 | C49 | S48 | O62 | 151.8° | 156.2° |
C50 | C49 | S48 | O63 | 30.9° | 23.3° |
C50 | C49 | C54 | H8 | 178.7° | 179.8° |
C49 | C50 | C51 | H15 | 180.0° | 179.7° |
C49 | S48 | N47 | O62 | 120.6° | 113.5° |
C49 | S48 | N47 | O63 | 114.3° | 113.6° |
C49 | S48 | N47 | C46 | 176.7° | 65.0° |
C49 | S48 | O62 | O63 | 118.1° | 123.0° |
C49 | S48 | N47 | H7 | 56.3° | 115.0° |
S48 | C49 | C54 | H8 | 0.0° | 0.0° |
S48 | C49 | C50 | H16 | 0.3° | 0.1° |
S48 | N47 | C46 | H7 | 120.4° | 180.0° |
N47 | S48 | O62 | O63 | 128.0° | 122.9° |
S48 | N47 | C46 | C45 | 168.1° | 165.0° |
S48 | N47 | C46 | H5 | 48.0° | 45.1° |
S48 | N47 | C46 | H6 | 71.7° | 75.0° |
C46 | N47 | S48 | O62 | 62.7° | 178.5° |
C46 | N47 | S48 | O63 | 62.4° | 48.6° |
N47 | C46 | C45 | H5 | 120.1° | 120.0° |
N47 | C46 | C45 | H6 | 120.1° | 120.0° |
N47 | C46 | C45 | C44 | 172.2° | 180.0° |
N47 | C46 | C45 | H3 | 52.0° | 60.0° |
N47 | C46 | C45 | H4 | 67.6° | 60.0° |
N47 | C46 | H5 | H6 | 119.5° | 120.0° |
O62 | S48 | N47 | H7 | 176.9° | 1.4° |
O63 | S48 | N47 | H7 | 57.9° | 131.5° |
C46 | C45 | C44 | H3 | 120.2° | 120.1° |
C46 | C45 | C44 | H4 | 120.1° | 120.1° |
C46 | C45 | C44 | C43 | 91.7° | 180.0° |
C46 | C45 | C44 | H1 | 148.1° | 60.0° |
C46 | C45 | C44 | H2 | 28.4° | 60.0° |
C46 | C45 | H3 | H4 | 119.5° | 120.1° |
C45 | C46 | H5 | H6 | 119.6° | 120.0° |
C45 | C46 | N47 | H7 | 71.5° | 15.0° |
C45 | C44 | C43 | O64 | 60.7° | 0.3° |
C45 | C44 | C43 | H1 | 120.2° | 120.0° |
C45 | C44 | C43 | H2 | 120.2° | 120.0° |
C45 | C44 | C43 | OXT | 120.5° | 180.0° |
C45 | C44 | H1 | H2 | 119.5° | 120.0° |
C44 | C45 | H3 | H4 | 119.5° | 119.9° |
C44 | C45 | C46 | H5 | 67.7° | 60.0° |
C44 | C45 | C46 | H6 | 52.1° | 60.1° |
O64 | C43 | C44 | OXT | 178.8° | 179.7° |
O64 | C43 | C44 | H1 | 59.5° | 119.7° |
O64 | C43 | C44 | H2 | 179.2° | 120.3° |
O64 | C43 | OXT | HXT | 0.0° | 0.0° |
C43 | C44 | H1 | H2 | 119.5° | 120.0° |
C43 | C44 | C45 | H3 | 28.5° | 59.9° |
C43 | C44 | C45 | H4 | 148.2° | 60.0° |
C44 | C43 | OXT | HXT | 178.8° | 179.7° |
OXT | C43 | C44 | H1 | 119.3° | 60.0° |
OXT | C43 | C44 | H2 | 0.4° | 60.0° |
H1 | C44 | C45 | H3 | 91.7° | 179.9° |
H1 | C44 | C45 | H4 | 28.0° | 60.1° |
H2 | C44 | C45 | H3 | 148.6° | 60.1° |
H2 | C44 | C45 | H4 | 91.7° | 179.9° |
H3 | C45 | C46 | H5 | 172.2° | 180.0° |
H3 | C45 | C46 | H6 | 68.1° | 60.0° |
H4 | C45 | C46 | H5 | 52.5° | 59.9° |
H4 | C45 | C46 | H6 | 172.2° | 180.0° |
H5 | C46 | N47 | H7 | 168.4° | 135.0° |
H6 | C46 | N47 | H7 | 48.7° | 104.9° |
H8 | C54 | C53 | H9 | 0.5° | 0.0° |
H10 | C61 | C60 | H11 | 0.9° | 0.0° |
H11 | C60 | C59 | H12 | 0.4° | 0.1° |
H12 | C59 | C58 | H13 | 0.7° | 0.1° |
H13 | C58 | C57 | H14 | 0.3° | 0.2° |
H15 | C51 | C50 | H16 | 0.0° | 0.1° |