M45
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N09 | N08 | sing | 1.40Å | 1.30Å | Aromatic |
N09 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
N08 | C07 | sing | 1.35Å | 1.36Å | Aromatic |
C10 | N11 | sing | 1.33Å | 1.38Å | Aromatic |
N03 | C02 | sing | 1.49Å | 1.31Å | |
N03 | C04 | sing | 1.49Å | 1.62Å | |
C02 | C01 | sing | 1.54Å | 1.54Å | |
C07 | N11 | doub | 1.32Å | 1.30Å | Aromatic |
C07 | N06 | sing | 1.38Å | 1.44Å | |
C04 | N06 | sing | 1.46Å | 1.49Å | |
C04 | C05 | sing | 1.54Å | 1.29Å | |
C01 | C05 | sing | 1.54Å | 1.54Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
N03 | H9 | sing | 1.01Å | 1.00Å | |
N06 | H11 | sing | 0.97Å | 1.00Å | |
N08 | H12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N08 | N09 | C10 | 108.8° | 107.0° |
N09 | N08 | C07 | 108.2° | 106.4° |
N09 | N08 | H12 | 125.9° | 126.8° |
N09 | C10 | N11 | 108.4° | 109.1° |
N09 | C10 | H1 | 125.8° | 125.5° |
N08 | C07 | N11 | 108.1° | 107.9° |
N08 | C07 | N06 | 126.3° | 126.1° |
C07 | N08 | H12 | 125.9° | 126.8° |
C10 | N11 | C07 | 106.5° | 109.7° |
N11 | C10 | H1 | 125.8° | 125.4° |
C02 | N03 | C04 | 104.9° | 104.2° |
N03 | C02 | C01 | 106.8° | 104.6° |
N03 | C02 | H4 | 110.1° | 110.4° |
N03 | C02 | H5 | 110.1° | 110.5° |
C02 | N03 | H9 | 110.6° | 111.0° |
N03 | C04 | N06 | 114.1° | 110.4° |
N03 | C04 | C05 | 106.0° | 104.6° |
N03 | C04 | H6 | 106.8° | 110.5° |
C04 | N03 | H9 | 110.6° | 111.0° |
C02 | C01 | C05 | 104.8° | 105.0° |
C02 | C01 | H2 | 110.6° | 110.4° |
C02 | C01 | H3 | 110.6° | 110.4° |
C01 | C02 | H4 | 110.1° | 110.4° |
C01 | C02 | H5 | 110.2° | 110.4° |
N11 | C07 | N06 | 125.6° | 126.0° |
C07 | N06 | C04 | 120.7° | 120.0° |
C07 | N06 | H11 | 106.6° | 120.0° |
N06 | C04 | C05 | 110.3° | 110.4° |
N06 | C04 | H6 | 108.3° | 110.4° |
C04 | N06 | H11 | 106.6° | 120.1° |
C04 | C05 | C01 | 101.2° | 105.1° |
C05 | C04 | H6 | 111.3° | 110.4° |
C04 | C05 | H7 | 111.5° | 110.4° |
C04 | C05 | H8 | 111.5° | 110.4° |
C05 | C01 | H2 | 110.6° | 110.3° |
C05 | C01 | H3 | 110.6° | 110.3° |
C01 | C05 | H7 | 111.5° | 110.3° |
C01 | C05 | H8 | 111.5° | 110.3° |
H2 | C01 | H3 | 109.4° | 110.3° |
H4 | C02 | H5 | 109.5° | 110.4° |
H7 | C05 | H8 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N09 | N08 | C07 | H12 | 180.0° | 179.6° |
N08 | N09 | C10 | N11 | 1.0° | 0.0° |
N09 | N08 | C07 | N11 | 0.7° | 0.4° |
N09 | N08 | C07 | N06 | 179.4° | 180.0° |
N08 | N09 | C10 | H1 | 179.0° | 179.7° |
C10 | N09 | N08 | C07 | 1.0° | 0.3° |
N09 | C10 | N11 | H1 | 180.0° | 179.8° |
N09 | C10 | N11 | C07 | 0.5° | 0.2° |
C10 | N09 | N08 | H12 | 179.0° | 179.9° |
N08 | C07 | N11 | C10 | 0.1° | 0.4° |
N08 | C07 | N11 | N06 | 178.8° | 179.6° |
N08 | C07 | N06 | C04 | 32.1° | 0.6° |
N08 | C07 | N06 | H11 | 153.6° | 179.5° |
C10 | N11 | C07 | N06 | 178.9° | 180.0° |
C02 | N03 | C04 | H9 | 119.3° | 119.6° |
N03 | C02 | C01 | H4 | 119.5° | 118.8° |
N03 | C02 | C01 | H5 | 119.6° | 118.9° |
C02 | N03 | C04 | N06 | 156.9° | 158.2° |
C02 | N03 | C04 | C05 | 35.3° | 39.5° |
N03 | C02 | C01 | C05 | 11.4° | 23.8° |
N03 | C02 | C01 | H2 | 130.7° | 95.1° |
N03 | C02 | C01 | H3 | 107.9° | 142.8° |
N03 | C02 | H4 | H5 | 121.2° | 122.5° |
C02 | N03 | C04 | H6 | 83.5° | 79.4° |
C04 | N03 | C02 | C01 | 10.9° | 39.5° |
N03 | C04 | N06 | C07 | 49.8° | 109.8° |
N03 | C04 | N06 | C05 | 119.2° | 115.2° |
N03 | C04 | N06 | H6 | 118.8° | 122.5° |
N03 | C04 | C05 | H6 | 115.7° | 118.9° |
N03 | C04 | C05 | C01 | 39.8° | 23.8° |
C04 | N03 | C02 | H4 | 130.5° | 79.3° |
C04 | N03 | C02 | H5 | 108.7° | 158.3° |
N03 | C04 | C05 | H7 | 158.4° | 95.1° |
N03 | C04 | C05 | H8 | 78.9° | 142.7° |
N03 | C04 | N06 | H11 | 171.4° | 70.1° |
C02 | C01 | C05 | C04 | 33.8° | 0.0° |
C02 | C01 | C05 | H2 | 119.3° | 118.9° |
C02 | C01 | C05 | H3 | 119.3° | 119.0° |
C02 | C01 | H2 | H3 | 122.1° | 122.3° |
C01 | C02 | H4 | H5 | 121.3° | 122.3° |
C02 | C01 | C05 | H7 | 152.4° | 119.0° |
C02 | C01 | C05 | H8 | 84.9° | 118.9° |
C01 | C02 | N03 | H9 | 130.2° | 159.1° |
N11 | C07 | N06 | C04 | 146.5° | 179.9° |
C07 | N11 | C10 | H1 | 179.5° | 180.0° |
N11 | C07 | N06 | H11 | 24.9° | 0.0° |
N11 | C07 | N08 | H12 | 179.3° | 180.0° |
C07 | N06 | C04 | H11 | 121.6° | 179.9° |
C07 | N06 | C04 | C05 | 169.0° | 135.0° |
C07 | N06 | C04 | H6 | 68.9° | 12.7° |
N06 | C07 | N08 | H12 | 0.6° | 0.4° |
N06 | C04 | C05 | H6 | 120.3° | 122.3° |
N06 | C04 | C05 | C01 | 163.8° | 142.6° |
N06 | C04 | C05 | H7 | 77.6° | 23.7° |
N06 | C04 | C05 | H8 | 45.2° | 98.5° |
N06 | C04 | N03 | H9 | 83.8° | 82.2° |
C04 | C05 | C01 | H7 | 118.7° | 119.0° |
C04 | C05 | C01 | H8 | 118.7° | 118.9° |
C04 | C05 | C01 | H2 | 153.0° | 118.9° |
C04 | C05 | C01 | H3 | 85.5° | 119.0° |
C04 | C05 | H7 | H8 | 123.9° | 122.2° |
C05 | C04 | N03 | H9 | 154.6° | 159.1° |
C05 | C04 | N06 | H11 | 69.4° | 45.0° |
C05 | C01 | H2 | H3 | 122.2° | 122.1° |
C05 | C01 | C02 | H4 | 108.2° | 94.9° |
C05 | C01 | C02 | H5 | 130.9° | 142.7° |
C01 | C05 | C04 | H6 | 75.9° | 95.0° |
C01 | C05 | H7 | H8 | 123.9° | 122.1° |
H2 | C01 | C02 | H4 | 11.1° | 146.2° |
H2 | C01 | C02 | H5 | 109.8° | 23.8° |
H2 | C01 | C05 | H7 | 88.3° | 0.0° |
H2 | C01 | C05 | H8 | 34.4° | 122.2° |
H3 | C01 | C02 | H4 | 132.6° | 24.0° |
H3 | C01 | C02 | H5 | 11.7° | 98.4° |
H3 | C01 | C05 | H7 | 33.2° | 122.0° |
H3 | C01 | C05 | H8 | 155.8° | 0.1° |
H4 | C02 | N03 | H9 | 110.3° | 40.3° |
H5 | C02 | N03 | H9 | 10.6° | 82.1° |
H6 | C04 | C05 | H7 | 42.7° | 146.1° |
H6 | C04 | C05 | H8 | 165.4° | 23.9° |
H6 | C04 | N03 | H9 | 35.8° | 40.3° |
H6 | C04 | N06 | H11 | 52.6° | 167.4° |