2GD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C04 | doub | 1.39Å | 1.33Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
N01 | C02 | sing | 1.38Å | 1.40Å | |
C02 | N03 | doub | 1.32Å | 1.37Å | Aromatic |
C02 | N17 | sing | 1.32Å | 1.33Å | Aromatic |
N03 | C04 | sing | 1.33Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.48Å | 1.49Å | |
C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
C07 | C08 | doub | 1.38Å | 1.35Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
C09 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | CL2 | sing | 1.74Å | 1.69Å | |
C14 | N15 | sing | 1.39Å | 1.42Å | |
C14 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
N15 | C16 | sing | 1.46Å | 1.45Å | |
C09 | CL1 | sing | 1.74Å | 1.70Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
N01 | H3 | sing | 0.97Å | 1.00Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
N15 | H13 | sing | 0.97Å | 1.00Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C13 | C14 | 118.4° | 118.4° |
C13 | C04 | N03 | 118.5° | 119.1° |
C13 | C04 | C05 | 124.5° | 120.5° |
C04 | C13 | H1 | 120.8° | 120.8° |
C13 | C14 | N15 | 119.7° | 120.5° |
C13 | C14 | N17 | 121.5° | 119.1° |
C14 | C13 | H1 | 120.8° | 120.8° |
N01 | C02 | N03 | 119.6° | 119.1° |
N01 | C02 | N17 | 119.0° | 119.1° |
C02 | N01 | H2 | 109.5° | 120.0° |
C02 | N01 | H3 | 109.4° | 120.0° |
N03 | C02 | N17 | 121.3° | 121.8° |
C02 | N03 | C04 | 120.7° | 120.8° |
C02 | N17 | C14 | 119.1° | 120.9° |
N03 | C04 | C05 | 116.3° | 120.5° |
C04 | C05 | C06 | 120.5° | 120.1° |
C04 | C05 | C11 | 119.0° | 120.1° |
C06 | C05 | C11 | 120.5° | 119.8° |
C05 | C06 | C07 | 118.9° | 119.9° |
C05 | C06 | H4 | 120.5° | 120.1° |
C05 | C11 | C09 | 119.2° | 119.8° |
C05 | C11 | CL2 | 121.5° | 120.1° |
C06 | C07 | C08 | 120.5° | 120.2° |
C07 | C06 | H4 | 120.5° | 120.0° |
C06 | C07 | H5 | 119.8° | 119.9° |
C07 | C08 | C09 | 118.9° | 120.3° |
C08 | C07 | H5 | 119.7° | 119.9° |
C07 | C08 | H6 | 120.5° | 119.8° |
C08 | C09 | C11 | 121.9° | 120.1° |
C08 | C09 | CL1 | 121.1° | 120.0° |
C09 | C08 | H6 | 120.6° | 119.9° |
C09 | C11 | CL2 | 119.3° | 120.1° |
C11 | C09 | CL1 | 117.0° | 120.0° |
N15 | C14 | N17 | 118.7° | 120.4° |
C14 | N15 | C16 | 122.5° | 120.0° |
C14 | N15 | H13 | 106.1° | 120.0° |
C16 | N15 | H13 | 106.1° | 120.0° |
N15 | C16 | H14 | 109.5° | 109.5° |
N15 | C16 | H15 | 109.5° | 109.5° |
N15 | C16 | H16 | 109.5° | 109.5° |
H2 | N01 | H3 | 109.5° | 119.9° |
H14 | C16 | H15 | 109.4° | 109.5° |
H14 | C16 | H16 | 109.5° | 109.4° |
H15 | C16 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C13 | C14 | H1 | 180.0° | 179.8° |
C13 | C04 | N03 | C02 | 5.1° | 0.0° |
C13 | C04 | N03 | C05 | 170.8° | 180.0° |
C13 | C04 | C05 | C06 | 50.9° | 47.6° |
C13 | C04 | C05 | C11 | 131.4° | 132.2° |
C04 | C13 | C14 | N15 | 178.6° | 180.0° |
C04 | C13 | C14 | N17 | 5.6° | 0.1° |
C13 | C14 | N17 | C02 | 0.6° | 0.1° |
C14 | C13 | C04 | N03 | 8.2° | 0.0° |
C14 | C13 | C04 | C05 | 178.1° | 180.0° |
C13 | C14 | N15 | N17 | 175.9° | 179.9° |
C13 | C14 | N15 | C16 | 2.1° | 0.1° |
C13 | C14 | N15 | H13 | 123.9° | 180.0° |
N01 | C02 | N03 | N17 | 179.4° | 179.9° |
N01 | C02 | N03 | C04 | 178.2° | 180.0° |
N01 | C02 | N17 | C14 | 175.4° | 179.9° |
C02 | N01 | H2 | H3 | 120.0° | 179.9° |
C02 | N03 | C04 | C05 | 175.8° | 180.0° |
N03 | C02 | N17 | C14 | 4.0° | 0.0° |
N03 | C02 | N01 | H2 | 0.0° | 0.1° |
N03 | C02 | N01 | H3 | 120.0° | 180.0° |
N17 | C02 | N03 | C04 | 1.2° | 0.0° |
C02 | N17 | C14 | N15 | 175.2° | 180.0° |
N17 | C02 | N01 | H2 | 179.5° | 180.0° |
N17 | C02 | N01 | H3 | 59.4° | 0.1° |
N03 | C04 | C05 | C06 | 119.2° | 132.4° |
N03 | C04 | C05 | C11 | 58.4° | 47.8° |
N03 | C04 | C13 | H1 | 171.8° | 179.7° |
C04 | C05 | C06 | C11 | 177.6° | 179.7° |
C04 | C05 | C06 | C07 | 176.4° | 180.0° |
C04 | C05 | C11 | C09 | 177.1° | 179.7° |
C04 | C05 | C11 | CL2 | 4.9° | 0.0° |
C05 | C04 | C13 | H1 | 1.9° | 0.3° |
C04 | C05 | C06 | H4 | 3.6° | 0.0° |
C05 | C06 | C07 | H4 | 180.0° | 180.0° |
C05 | C06 | C07 | C08 | 1.3° | 0.1° |
C06 | C05 | C11 | C09 | 0.6° | 0.6° |
C06 | C05 | C11 | CL2 | 177.4° | 179.8° |
C05 | C06 | C07 | H5 | 178.7° | 180.0° |
C11 | C05 | C06 | C07 | 1.2° | 0.3° |
C05 | C11 | C09 | C08 | 0.1° | 0.5° |
C05 | C11 | C09 | CL2 | 178.0° | 179.7° |
C05 | C11 | C09 | CL1 | 178.6° | 179.7° |
C11 | C05 | C06 | H4 | 178.8° | 179.7° |
C06 | C07 | C08 | H5 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.6° | 0.1° |
C06 | C07 | C08 | H6 | 179.3° | 180.0° |
C07 | C08 | C09 | H6 | 180.0° | 179.9° |
C07 | C08 | C09 | C11 | 0.0° | 0.2° |
C07 | C08 | C09 | CL1 | 178.5° | 180.0° |
C08 | C07 | C06 | H4 | 178.7° | 179.9° |
C08 | C09 | C11 | CL1 | 178.6° | 179.8° |
C08 | C09 | C11 | CL2 | 178.1° | 179.8° |
C09 | C08 | C07 | H5 | 179.3° | 180.0° |
C11 | C09 | C08 | H6 | 180.0° | 179.7° |
CL2 | C11 | C09 | CL1 | 3.4° | 0.0° |
C14 | N15 | C16 | H13 | 121.8° | 179.9° |
N15 | C14 | C13 | H1 | 1.4° | 0.2° |
C14 | N15 | C16 | H14 | 180.0° | 59.9° |
C14 | N15 | C16 | H15 | 60.0° | 180.0° |
C14 | N15 | C16 | H16 | 60.0° | 60.0° |
N17 | C14 | N15 | C16 | 178.0° | 180.0° |
N17 | C14 | C13 | H1 | 174.4° | 179.7° |
N17 | C14 | N15 | H13 | 60.2° | 0.1° |
N15 | C16 | H14 | H15 | 120.0° | 120.1° |
N15 | C16 | H14 | H16 | 120.0° | 120.0° |
N15 | C16 | H15 | H16 | 120.0° | 120.0° |
CL1 | C09 | C08 | H6 | 1.5° | 0.1° |
H4 | C06 | C07 | H5 | 1.3° | 0.0° |
H5 | C07 | C08 | H6 | 0.7° | 0.1° |
H13 | N15 | C16 | H14 | 58.2° | 120.0° |
H13 | N15 | C16 | H15 | 178.2° | 0.0° |
H13 | N15 | C16 | H16 | 61.8° | 120.0° |
H14 | C16 | H15 | H16 | 120.0° | 119.9° |