JGB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C10 | sing | 1.36Å | 1.45Å | |
C12 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
C08 | O09 | sing | 1.36Å | 1.35Å | |
C08 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.46Å | 1.52Å | |
C05 | C04 | doub | 1.38Å | 1.30Å | |
C04 | C14 | sing | 1.43Å | 1.51Å | |
C04 | C02 | sing | 1.47Å | 1.53Å | |
O03 | C02 | doub | 1.22Å | 1.21Å | |
C14 | N15 | trip | 1.14Å | 1.13Å | |
C02 | N01 | sing | 1.35Å | 1.51Å | |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C07 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
N01 | H5 | sing | 0.97Å | 1.00Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
O09 | H7 | sing | 0.97Å | 0.95Å | |
O11 | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C10 | C12 | 118.8° | 119.9° |
O11 | C10 | C08 | 120.6° | 119.9° |
C10 | O11 | H8 | 109.5° | 114.0° |
C10 | C12 | C13 | 119.5° | 120.2° |
C12 | C10 | C08 | 120.6° | 120.2° |
C10 | C12 | H3 | 120.3° | 119.9° |
C12 | C13 | C06 | 120.4° | 120.0° |
C13 | C12 | H3 | 120.3° | 119.9° |
C12 | C13 | H4 | 119.8° | 120.0° |
C10 | C08 | O09 | 120.7° | 120.0° |
C10 | C08 | C07 | 119.8° | 120.0° |
C13 | C06 | C07 | 120.1° | 119.8° |
C13 | C06 | C05 | 115.6° | 120.1° |
C06 | C13 | H4 | 119.8° | 120.0° |
O09 | C08 | C07 | 119.6° | 120.0° |
C08 | O09 | H7 | 109.5° | 114.0° |
C08 | C07 | C06 | 119.6° | 119.8° |
C08 | C07 | H2 | 120.2° | 120.1° |
C07 | C06 | C05 | 124.1° | 120.1° |
C06 | C07 | H2 | 120.2° | 120.1° |
C06 | C05 | C04 | 129.4° | 120.0° |
C06 | C05 | H1 | 115.3° | 120.0° |
C05 | C04 | C14 | 125.3° | 120.0° |
C05 | C04 | C02 | 115.8° | 120.0° |
C04 | C05 | H1 | 115.3° | 120.0° |
C14 | C04 | C02 | 118.9° | 120.0° |
C04 | C14 | N15 | 179.1° | 179.9° |
C04 | C02 | O03 | 118.9° | 120.0° |
C04 | C02 | N01 | 120.3° | 120.0° |
O03 | C02 | N01 | 120.7° | 120.0° |
C02 | N01 | H5 | 120.0° | 120.0° |
C02 | N01 | H6 | 120.0° | 120.0° |
H5 | N01 | H6 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C10 | C12 | C08 | 178.9° | 179.9° |
O11 | C10 | C12 | C13 | 179.8° | 179.8° |
O11 | C10 | C08 | O09 | 0.3° | 0.0° |
O11 | C10 | C08 | C07 | 179.7° | 180.0° |
O11 | C10 | C12 | H3 | 0.2° | 0.1° |
C10 | C12 | C13 | H3 | 180.0° | 179.7° |
C10 | C12 | C13 | C06 | 1.1° | 0.5° |
C12 | C10 | C08 | O09 | 179.2° | 180.0° |
C12 | C10 | C08 | C07 | 0.9° | 0.0° |
C10 | C12 | C13 | H4 | 178.9° | 180.0° |
C12 | C10 | O11 | H8 | 180.0° | 90.0° |
C13 | C12 | C10 | C08 | 0.9° | 0.3° |
C12 | C13 | C06 | H4 | 180.0° | 179.5° |
C12 | C13 | C06 | C07 | 1.4° | 0.5° |
C12 | C13 | C06 | C05 | 177.5° | 179.7° |
C10 | C08 | O09 | C07 | 179.9° | 180.0° |
C10 | C08 | C07 | C06 | 1.1° | 0.0° |
C10 | C08 | C07 | H2 | 178.9° | 180.0° |
C08 | C10 | C12 | H3 | 179.1° | 180.0° |
C10 | C08 | O09 | H7 | 180.0° | 90.0° |
C08 | C10 | O11 | H8 | 1.1° | 90.0° |
C13 | C06 | C07 | C08 | 1.3° | 0.3° |
C13 | C06 | C07 | C05 | 175.8° | 179.7° |
C13 | C06 | C05 | C04 | 174.2° | 145.4° |
C13 | C06 | C05 | H1 | 5.9° | 34.6° |
C13 | C06 | C07 | H2 | 178.7° | 179.8° |
C06 | C13 | C12 | H3 | 178.9° | 179.8° |
O09 | C08 | C07 | C06 | 179.0° | 180.0° |
O09 | C08 | C07 | H2 | 1.0° | 0.0° |
C08 | C07 | C06 | H2 | 180.0° | 180.0° |
C08 | C07 | C06 | C05 | 177.2° | 180.0° |
C07 | C08 | O09 | H7 | 0.1° | 90.0° |
C07 | C06 | C05 | C04 | 1.8° | 34.8° |
C07 | C06 | C05 | H1 | 178.1° | 145.1° |
C07 | C06 | C13 | H4 | 178.6° | 180.0° |
C06 | C05 | C04 | H1 | 180.0° | 180.0° |
C06 | C05 | C04 | C14 | 3.7° | 7.6° |
C06 | C05 | C04 | C02 | 175.8° | 172.4° |
C05 | C06 | C07 | H2 | 2.8° | 0.0° |
C05 | C06 | C13 | H4 | 2.4° | 0.2° |
C05 | C04 | C14 | C02 | 179.5° | 180.0° |
C05 | C04 | C02 | O03 | 0.0° | 0.3° |
C05 | C04 | C14 | N15 | 138.0° | 69.9° |
C05 | C04 | C02 | N01 | 176.5° | 180.0° |
C14 | C04 | C02 | O03 | 179.6° | 179.7° |
C14 | C04 | C02 | N01 | 3.1° | 0.0° |
C14 | C04 | C05 | H1 | 176.3° | 172.4° |
C04 | C02 | O03 | N01 | 176.5° | 179.7° |
C02 | C04 | C14 | N15 | 42.5° | 110.1° |
C02 | C04 | C05 | H1 | 4.2° | 7.6° |
C04 | C02 | N01 | H5 | 176.4° | 0.0° |
C04 | C02 | N01 | H6 | 3.6° | 180.0° |
O03 | C02 | N01 | H5 | 0.0° | 179.7° |
O03 | C02 | N01 | H6 | 180.0° | 0.3° |
C02 | N01 | H5 | H6 | 180.0° | 180.0° |
H3 | C12 | C13 | H4 | 1.1° | 0.3° |