OUA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N28 | C27 | sing | 1.47Å | 1.48Å | |
N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
N21 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C27 | sing | 1.51Å | 1.52Å | |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
C25 | C08 | sing | 1.48Å | 1.49Å | |
C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
N01 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.35Å | |
C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
C04 | C11 | sing | 1.51Å | 1.50Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
N28 | H4 | sing | 1.01Å | 1.00Å | |
N28 | H5 | sing | 1.01Å | 1.00Å | |
C27 | H7 | sing | 1.09Å | 1.10Å | |
C27 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.08Å | 1.08Å | |
C26 | H11 | sing | 1.08Å | 1.08Å | |
C09 | H12 | sing | 1.08Å | 1.08Å | |
C07 | H13 | sing | 1.08Å | 1.08Å | |
C06 | H14 | sing | 1.08Å | 1.08Å | |
C03 | H15 | sing | 1.08Å | 1.08Å | |
N02 | H16 | sing | 0.97Å | 1.00Å | |
N02 | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N28 | C27 | C23 | 110.9° | 109.5° |
C27 | N28 | H4 | 109.5° | 111.0° |
C27 | N28 | H5 | 109.5° | 111.0° |
N28 | C27 | H7 | 109.1° | 109.5° |
N28 | C27 | H8 | 109.1° | 109.5° |
C22 | N21 | C26 | 121.8° | 121.9° |
N21 | C22 | C23 | 120.4° | 121.0° |
N21 | C22 | H9 | 119.8° | 119.5° |
N21 | C26 | C25 | 119.9° | 120.6° |
N21 | C26 | H11 | 120.1° | 119.7° |
C22 | C23 | C27 | 121.3° | 120.4° |
C22 | C23 | C24 | 118.9° | 119.3° |
C23 | C22 | H9 | 119.8° | 119.5° |
C26 | C25 | C24 | 119.5° | 118.9° |
C26 | C25 | C08 | 124.0° | 120.5° |
C25 | C26 | H11 | 120.0° | 119.7° |
C27 | C23 | C24 | 119.9° | 120.3° |
C23 | C27 | H7 | 109.1° | 109.5° |
C23 | C27 | H8 | 109.1° | 109.5° |
C23 | C24 | C25 | 119.5° | 118.3° |
C23 | C24 | H10 | 120.2° | 120.9° |
C24 | C25 | C08 | 116.4° | 120.5° |
C25 | C24 | H10 | 120.3° | 120.8° |
C25 | C08 | C09 | 121.7° | 119.7° |
C25 | C08 | C07 | 118.4° | 119.7° |
C08 | C09 | C10 | 119.2° | 119.6° |
C09 | C08 | C07 | 119.8° | 120.6° |
C08 | C09 | H12 | 120.4° | 120.2° |
C09 | C10 | N01 | 119.8° | 120.9° |
C09 | C10 | C05 | 120.8° | 119.2° |
C10 | C09 | H12 | 120.4° | 120.2° |
C08 | C07 | C06 | 121.0° | 120.7° |
C08 | C07 | H13 | 119.5° | 119.6° |
C10 | N01 | C02 | 121.5° | 121.3° |
N01 | C10 | C05 | 119.4° | 119.9° |
N01 | C02 | N02 | 117.5° | 119.3° |
N01 | C02 | C03 | 121.0° | 121.5° |
C10 | C05 | C06 | 120.0° | 119.8° |
C10 | C05 | C04 | 120.4° | 119.1° |
N02 | C02 | C03 | 121.5° | 119.3° |
C02 | N02 | H16 | 109.5° | 120.0° |
C02 | N02 | H17 | 109.5° | 120.0° |
C02 | C03 | C04 | 118.4° | 119.9° |
C02 | C03 | H15 | 120.8° | 120.1° |
C07 | C06 | C05 | 119.2° | 120.0° |
C06 | C07 | H13 | 119.5° | 119.6° |
C07 | C06 | H14 | 120.4° | 120.0° |
C06 | C05 | C04 | 119.6° | 121.1° |
C05 | C06 | H14 | 120.4° | 120.0° |
C05 | C04 | C03 | 119.3° | 118.3° |
C05 | C04 | C11 | 118.7° | 120.8° |
C03 | C04 | C11 | 122.0° | 120.9° |
C04 | C03 | H15 | 120.8° | 120.0° |
C04 | C11 | H1 | 109.5° | 109.5° |
C04 | C11 | H2 | 109.5° | 109.4° |
C04 | C11 | H3 | 109.5° | 109.4° |
H1 | C11 | H2 | 109.5° | 109.5° |
H1 | C11 | H3 | 109.5° | 109.5° |
H2 | C11 | H3 | 109.5° | 109.5° |
H4 | N28 | H5 | 109.5° | 111.0° |
H7 | C27 | H8 | 109.5° | 109.5° |
H16 | N02 | H17 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N28 | C27 | C23 | C22 | 69.1° | 89.7° |
N28 | C27 | C23 | H7 | 120.2° | 120.0° |
N28 | C27 | C23 | H8 | 120.2° | 120.0° |
N28 | C27 | C23 | C24 | 111.2° | 90.0° |
C27 | N28 | H4 | H5 | 120.0° | 124.0° |
N28 | C27 | H7 | H8 | 119.3° | 120.0° |
N21 | C22 | C23 | H9 | 180.0° | 179.9° |
C22 | N21 | C26 | C25 | 0.8° | 0.3° |
N21 | C22 | C23 | C27 | 180.0° | 180.0° |
N21 | C22 | C23 | C24 | 0.2° | 0.3° |
C22 | N21 | C26 | H11 | 179.2° | 180.0° |
C26 | N21 | C22 | C23 | 0.1° | 0.0° |
N21 | C26 | C25 | H11 | 180.0° | 179.7° |
N21 | C26 | C25 | C24 | 1.8° | 0.3° |
N21 | C26 | C25 | C08 | 178.2° | 179.8° |
C26 | N21 | C22 | H9 | 179.9° | 180.0° |
C22 | C23 | C27 | C24 | 179.7° | 179.7° |
C22 | C23 | C24 | C25 | 1.2° | 0.2° |
C22 | C23 | C27 | H7 | 170.7° | 30.3° |
C22 | C23 | C27 | H8 | 51.1° | 150.3° |
C22 | C23 | C24 | H10 | 178.8° | 179.7° |
C26 | C25 | C24 | C23 | 2.0° | 0.1° |
C26 | C25 | C24 | C08 | 176.7° | 179.9° |
C26 | C25 | C08 | C09 | 124.0° | 0.4° |
C26 | C25 | C08 | C07 | 59.8° | 180.0° |
C26 | C25 | C24 | H10 | 178.0° | 180.0° |
C27 | C23 | C24 | C25 | 179.1° | 179.9° |
C23 | C27 | N28 | H4 | 180.0° | 56.0° |
C23 | C27 | N28 | H5 | 60.0° | 180.0° |
C23 | C27 | H7 | H8 | 119.3° | 120.0° |
C27 | C23 | C22 | H9 | 0.0° | 0.1° |
C27 | C23 | C24 | H10 | 0.9° | 0.0° |
C23 | C24 | C25 | H10 | 180.0° | 179.9° |
C23 | C24 | C25 | C08 | 178.7° | 180.0° |
C24 | C23 | C27 | H7 | 9.0° | 150.0° |
C24 | C23 | C27 | H8 | 128.6° | 30.0° |
C24 | C23 | C22 | H9 | 179.8° | 179.8° |
C24 | C25 | C08 | C09 | 59.5° | 179.7° |
C24 | C25 | C08 | C07 | 116.7° | 0.1° |
C24 | C25 | C26 | H11 | 178.2° | 180.0° |
C25 | C08 | C09 | C07 | 176.2° | 179.6° |
C25 | C08 | C09 | C10 | 177.9° | 180.0° |
C25 | C08 | C07 | C06 | 177.6° | 180.0° |
C08 | C25 | C24 | H10 | 1.3° | 0.1° |
C08 | C25 | C26 | H11 | 1.8° | 0.1° |
C25 | C08 | C09 | H12 | 2.0° | 0.1° |
C25 | C08 | C07 | H13 | 2.4° | 0.1° |
C08 | C09 | C10 | H12 | 180.0° | 179.9° |
C08 | C09 | C10 | N01 | 179.3° | 179.5° |
C08 | C09 | C10 | C05 | 1.3° | 0.1° |
C09 | C08 | C07 | C06 | 1.3° | 0.3° |
C09 | C08 | C07 | H13 | 178.7° | 179.7° |
C10 | C09 | C08 | C07 | 1.8° | 0.4° |
C09 | C10 | N01 | C05 | 179.5° | 179.6° |
C09 | C10 | N01 | C02 | 179.9° | 179.9° |
C09 | C10 | C05 | C06 | 0.3° | 0.2° |
C09 | C10 | C05 | C04 | 179.2° | 179.9° |
C08 | C07 | C06 | H13 | 180.0° | 179.9° |
C08 | C07 | C06 | C05 | 0.3° | 0.1° |
C07 | C08 | C09 | H12 | 178.2° | 179.7° |
C08 | C07 | C06 | H14 | 179.7° | 180.0° |
C10 | N01 | C02 | N02 | 179.9° | 179.8° |
C10 | N01 | C02 | C03 | 1.0° | 0.2° |
N01 | C10 | C05 | C06 | 179.8° | 179.8° |
N01 | C10 | C05 | C04 | 0.3° | 0.5° |
N01 | C10 | C09 | H12 | 0.8° | 0.4° |
C02 | N01 | C10 | C05 | 0.4° | 0.5° |
N01 | C02 | N02 | C03 | 178.9° | 180.0° |
N01 | C02 | C03 | C04 | 0.8° | 0.0° |
N01 | C02 | C03 | H15 | 179.2° | 180.0° |
N01 | C02 | N02 | H16 | 0.0° | 180.0° |
N01 | C02 | N02 | H17 | 120.0° | 0.1° |
C10 | C05 | C06 | C07 | 0.2° | 0.2° |
C10 | C05 | C06 | C04 | 179.5° | 179.7° |
C10 | C05 | C04 | C03 | 0.5° | 0.3° |
C10 | C05 | C04 | C11 | 179.7° | 179.8° |
C05 | C10 | C09 | H12 | 178.7° | 180.0° |
C10 | C05 | C06 | H14 | 179.8° | 179.7° |
N02 | C02 | C03 | C04 | 179.7° | 180.0° |
N02 | C02 | C03 | H15 | 0.3° | 0.0° |
C02 | N02 | H16 | H17 | 120.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.0° | 0.0° |
C02 | C03 | C04 | H15 | 180.0° | 180.0° |
C02 | C03 | C04 | C11 | 179.7° | 180.0° |
C03 | C02 | N02 | H16 | 178.9° | 0.1° |
C03 | C02 | N02 | H17 | 58.9° | 180.0° |
C07 | C06 | C05 | H14 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 179.7° | 179.9° |
C06 | C05 | C04 | C03 | 179.9° | 180.0° |
C06 | C05 | C04 | C11 | 0.3° | 0.0° |
C05 | C06 | C07 | H13 | 179.7° | 180.0° |
C05 | C04 | C03 | C11 | 179.8° | 179.9° |
C05 | C04 | C11 | H1 | 89.9° | 90.0° |
C05 | C04 | C11 | H2 | 150.1° | 150.0° |
C05 | C04 | C11 | H3 | 30.1° | 30.1° |
C04 | C05 | C06 | H14 | 0.3° | 0.0° |
C05 | C04 | C03 | H15 | 179.9° | 180.0° |
C03 | C04 | C11 | H1 | 89.8° | 90.0° |
C03 | C04 | C11 | H2 | 30.1° | 30.0° |
C03 | C04 | C11 | H3 | 150.1° | 150.0° |
C04 | C11 | H1 | H2 | 120.0° | 120.0° |
C04 | C11 | H1 | H3 | 120.0° | 120.0° |
C04 | C11 | H2 | H3 | 120.0° | 120.0° |
C11 | C04 | C03 | H15 | 0.3° | 0.0° |
H1 | C11 | H2 | H3 | 120.0° | 120.1° |
H4 | N28 | C27 | H7 | 59.8° | 64.0° |
H4 | N28 | C27 | H8 | 59.8° | 176.0° |
H5 | N28 | C27 | H7 | 60.2° | 60.0° |
H5 | N28 | C27 | H8 | 179.8° | 60.0° |
H13 | C07 | C06 | H14 | 0.3° | 0.1° |