IEO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C01 | sing | 1.35Å | 1.34Å | |
C01 | O01 | doub | 1.22Å | 1.25Å | |
C01 | C02 | sing | 1.47Å | 1.50Å | |
C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
C02 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | O1 | sing | 1.36Å | 1.38Å | |
C05 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
O1 | C06 | sing | 1.43Å | 1.46Å | |
C06 | C07 | sing | 1.53Å | 1.52Å | |
C06 | C10 | sing | 1.53Å | 1.52Å | |
C07 | C08 | sing | 1.53Å | 1.52Å | |
C08 | N02 | sing | 1.47Å | 1.47Å | |
N02 | C09 | sing | 1.47Å | 1.50Å | |
C09 | C10 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.48Å | 1.44Å | Aromatic |
C11 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
C12 | C13 | doub | 1.36Å | 1.34Å | Aromatic |
C12 | C1 | sing | 1.43Å | 1.44Å | |
C13 | N03 | sing | 1.36Å | 1.37Å | Aromatic |
N03 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
C1 | N1 | trip | 1.14Å | 1.14Å | |
N01 | H011 | sing | 0.97Å | 1.00Å | |
N01 | H012 | sing | 0.97Å | 1.00Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C06 | H06 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
N02 | H02 | sing | 1.01Å | 1.00Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
N03 | HA | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C01 | O01 | 122.8° | 120.0° |
N01 | C01 | C02 | 117.7° | 120.0° |
C01 | N01 | H011 | 120.0° | 120.0° |
C01 | N01 | H012 | 120.0° | 120.0° |
O01 | C01 | C02 | 119.4° | 120.0° |
C01 | C02 | C03 | 121.7° | 120.2° |
C01 | C02 | C14 | 118.5° | 120.2° |
C03 | C02 | C14 | 119.3° | 119.7° |
C02 | C03 | C04 | 120.6° | 120.6° |
C02 | C03 | H03 | 119.7° | 119.7° |
C02 | C14 | C11 | 120.8° | 119.2° |
C02 | C14 | N03 | 130.9° | 133.1° |
C03 | C04 | C05 | 120.2° | 120.4° |
C04 | C03 | H03 | 119.7° | 119.7° |
C03 | C04 | H04 | 119.9° | 119.8° |
C04 | C05 | O1 | 124.4° | 120.0° |
C04 | C05 | C11 | 120.9° | 119.9° |
C05 | C04 | H04 | 119.9° | 119.8° |
O1 | C05 | C11 | 114.7° | 120.1° |
C05 | O1 | C06 | 121.0° | 117.0° |
C05 | C11 | C12 | 136.8° | 133.9° |
C05 | C11 | C14 | 118.0° | 120.2° |
O1 | C06 | C07 | 110.6° | 109.5° |
O1 | C06 | C10 | 104.6° | 109.5° |
O1 | C06 | H06 | 110.6° | 109.5° |
C07 | C06 | C10 | 111.2° | 109.2° |
C06 | C07 | C08 | 114.6° | 109.3° |
C07 | C06 | H06 | 109.9° | 109.5° |
C06 | C07 | H071 | 108.1° | 109.5° |
C06 | C07 | H072 | 108.2° | 109.5° |
C06 | C10 | C09 | 111.6° | 109.2° |
C10 | C06 | H06 | 109.9° | 109.6° |
C06 | C10 | H101 | 109.0° | 109.5° |
C06 | C10 | H102 | 108.9° | 109.5° |
C07 | C08 | N02 | 110.3° | 109.5° |
C08 | C07 | H071 | 108.2° | 109.5° |
C08 | C07 | H072 | 108.1° | 109.5° |
C07 | C08 | H081 | 109.3° | 109.4° |
C07 | C08 | H082 | 109.3° | 109.5° |
C08 | N02 | C09 | 112.2° | 111.2° |
N02 | C08 | H081 | 109.3° | 109.5° |
N02 | C08 | H082 | 109.2° | 109.5° |
C08 | N02 | H02 | 108.8° | 111.0° |
N02 | C09 | C10 | 110.4° | 109.5° |
C09 | N02 | H02 | 108.8° | 111.0° |
N02 | C09 | H091 | 109.2° | 109.5° |
N02 | C09 | H092 | 109.2° | 109.5° |
C09 | C10 | H101 | 108.9° | 109.5° |
C09 | C10 | H102 | 109.0° | 109.5° |
C10 | C09 | H091 | 109.2° | 109.5° |
C10 | C09 | H092 | 109.2° | 109.4° |
C12 | C11 | C14 | 105.1° | 105.9° |
C11 | C12 | C13 | 108.3° | 106.4° |
C11 | C12 | C1 | 127.2° | 126.8° |
C11 | C14 | N03 | 108.3° | 107.6° |
C13 | C12 | C1 | 124.5° | 126.8° |
C12 | C13 | N03 | 109.6° | 109.7° |
C12 | C13 | H13 | 125.2° | 125.2° |
C12 | C1 | N1 | 177.5° | 179.9° |
C13 | N03 | C14 | 108.6° | 110.4° |
N03 | C13 | H13 | 125.2° | 125.2° |
C13 | N03 | HA | 125.7° | 124.8° |
C14 | N03 | HA | 125.7° | 124.8° |
H011 | N01 | H012 | 120.0° | 120.0° |
H071 | C07 | H072 | 109.5° | 109.5° |
H101 | C10 | H102 | 109.4° | 109.6° |
H081 | C08 | H082 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C01 | O01 | C02 | 176.3° | 180.0° |
N01 | C01 | C02 | C03 | 1.7° | 0.0° |
N01 | C01 | C02 | C14 | 173.5° | 179.7° |
C01 | N01 | H011 | H012 | 179.9° | 179.8° |
O01 | C01 | C02 | C03 | 174.8° | 180.0° |
O01 | C01 | C02 | C14 | 3.0° | 0.3° |
O01 | C01 | N01 | H011 | 0.0° | 0.0° |
O01 | C01 | N01 | H012 | 180.0° | 179.8° |
C01 | C02 | C03 | C14 | 171.7° | 179.7° |
C01 | C02 | C03 | C04 | 177.6° | 180.0° |
C01 | C02 | C14 | C11 | 174.7° | 179.7° |
C01 | C02 | C14 | N03 | 1.6° | 0.7° |
C02 | C01 | N01 | H011 | 176.3° | 180.0° |
C02 | C01 | N01 | H012 | 3.6° | 0.2° |
C01 | C02 | C03 | H03 | 2.4° | 0.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 5.9° | 0.0° |
C03 | C02 | C14 | C11 | 2.7° | 0.6° |
C03 | C02 | C14 | N03 | 173.6° | 179.6° |
C02 | C03 | C04 | H04 | 174.1° | 180.0° |
C14 | C02 | C03 | C04 | 5.9° | 0.3° |
C02 | C14 | C11 | C05 | 0.3° | 0.6° |
C02 | C14 | C11 | C12 | 178.1° | 179.6° |
C02 | C14 | C11 | N03 | 177.1° | 179.3° |
C02 | C14 | N03 | C13 | 177.4° | 179.5° |
C14 | C02 | C03 | H03 | 174.1° | 179.7° |
C02 | C14 | N03 | HA | 2.7° | 0.7° |
C03 | C04 | C05 | H04 | 180.0° | 180.0° |
C03 | C04 | C05 | O1 | 176.4° | 180.0° |
C03 | C04 | C05 | C11 | 2.8° | 0.0° |
C04 | C05 | O1 | C11 | 179.3° | 180.0° |
C04 | C05 | O1 | C06 | 2.6° | 5.5° |
C04 | C05 | C11 | C12 | 177.4° | 180.0° |
C04 | C05 | C11 | C14 | 0.3° | 0.3° |
C05 | C04 | C03 | H03 | 174.1° | 180.0° |
C05 | O1 | C06 | C07 | 60.2° | 155.2° |
C05 | O1 | C06 | C10 | 180.0° | 85.1° |
O1 | C05 | C11 | C12 | 1.9° | 0.0° |
O1 | C05 | C11 | C14 | 179.6° | 179.7° |
O1 | C05 | C04 | H04 | 3.6° | 0.0° |
C05 | O1 | C06 | H06 | 61.8° | 35.0° |
C11 | C05 | O1 | C06 | 178.1° | 174.6° |
C05 | C11 | C12 | C14 | 177.9° | 179.7° |
C05 | C11 | C12 | C13 | 177.0° | 180.0° |
C05 | C11 | C12 | C1 | 1.4° | 0.1° |
C05 | C11 | C14 | N03 | 177.4° | 179.8° |
C11 | C05 | C04 | H04 | 177.2° | 179.9° |
O1 | C06 | C07 | C10 | 115.7° | 119.9° |
O1 | C06 | C07 | H06 | 122.4° | 120.1° |
O1 | C06 | C10 | H06 | 118.8° | 120.1° |
O1 | C06 | C07 | C08 | 57.2° | 177.6° |
O1 | C06 | C10 | C09 | 91.7° | 177.6° |
O1 | C06 | C07 | H071 | 177.9° | 62.4° |
O1 | C06 | C07 | H072 | 63.6° | 57.6° |
O1 | C06 | C10 | H101 | 28.7° | 57.6° |
O1 | C06 | C10 | H102 | 148.0° | 62.5° |
C07 | C06 | C10 | H06 | 121.9° | 120.0° |
C06 | C07 | C08 | H071 | 120.7° | 120.0° |
C06 | C07 | C08 | H072 | 120.8° | 119.9° |
C06 | C07 | C08 | N02 | 23.8° | 59.2° |
C07 | C06 | C10 | C09 | 27.7° | 57.7° |
C06 | C07 | H071 | H072 | 117.7° | 120.1° |
C07 | C06 | C10 | H101 | 148.0° | 62.3° |
C07 | C06 | C10 | H102 | 92.7° | 177.6° |
C06 | C07 | C08 | H081 | 144.0° | 60.8° |
C06 | C07 | C08 | H082 | 96.3° | 179.2° |
C10 | C06 | C07 | C08 | 58.5° | 57.7° |
C06 | C10 | C09 | N02 | 30.8° | 59.2° |
C06 | C10 | C09 | H101 | 120.3° | 119.9° |
C06 | C10 | C09 | H102 | 120.3° | 119.9° |
C10 | C06 | C07 | H071 | 62.2° | 177.6° |
C10 | C06 | C07 | H072 | 179.3° | 62.3° |
C06 | C10 | H101 | H102 | 119.0° | 120.1° |
C06 | C10 | C09 | H091 | 89.4° | 60.9° |
C06 | C10 | C09 | H092 | 151.0° | 179.2° |
C07 | C08 | N02 | H081 | 120.1° | 120.0° |
C07 | C08 | N02 | H082 | 120.1° | 120.0° |
C07 | C08 | N02 | C09 | 37.7° | 61.7° |
C08 | C07 | C06 | H06 | 179.6° | 62.3° |
C08 | C07 | H071 | H072 | 117.6° | 120.1° |
C07 | C08 | H081 | H082 | 119.6° | 120.0° |
C07 | C08 | N02 | H02 | 158.1° | 174.2° |
C08 | N02 | C09 | H02 | 120.4° | 124.1° |
C08 | N02 | C09 | C10 | 68.0° | 61.8° |
N02 | C08 | C07 | H071 | 96.9° | 179.1° |
N02 | C08 | C07 | H072 | 144.6° | 60.8° |
N02 | C08 | H081 | H082 | 119.6° | 120.0° |
C08 | N02 | C09 | H091 | 52.1° | 58.3° |
C08 | N02 | C09 | H092 | 171.8° | 178.3° |
N02 | C09 | C10 | H091 | 120.1° | 120.1° |
N02 | C09 | C10 | H092 | 120.2° | 120.0° |
N02 | C09 | C10 | H101 | 89.6° | 60.7° |
N02 | C09 | C10 | H102 | 151.1° | 179.1° |
C09 | N02 | C08 | H081 | 82.4° | 58.2° |
C09 | N02 | C08 | H082 | 157.8° | 178.2° |
N02 | C09 | H091 | H092 | 119.6° | 120.0° |
C09 | C10 | C06 | H06 | 149.6° | 62.3° |
C09 | C10 | H101 | H102 | 119.0° | 120.1° |
C10 | C09 | N02 | H02 | 171.6° | 174.1° |
C10 | C09 | H091 | H092 | 119.5° | 119.9° |
C11 | C12 | C13 | C1 | 178.4° | 180.0° |
C11 | C12 | C13 | N03 | 0.6° | 0.0° |
C12 | C11 | C14 | N03 | 1.0° | 0.4° |
C11 | C12 | C1 | N1 | 156.5° | 56.8° |
C11 | C12 | C13 | H13 | 179.4° | 180.0° |
C14 | C11 | C12 | C13 | 0.9° | 0.2° |
C14 | C11 | C12 | C1 | 179.3° | 179.8° |
C11 | C14 | N03 | C13 | 0.7° | 0.4° |
C11 | C14 | N03 | HA | 179.3° | 179.8° |
C12 | C13 | N03 | H13 | 180.0° | 179.9° |
C12 | C13 | N03 | C14 | 0.1° | 0.3° |
C13 | C12 | C1 | N1 | 25.4° | 123.2° |
C12 | C13 | N03 | HA | 180.0° | 180.0° |
C1 | C12 | C13 | N03 | 179.0° | 180.0° |
C1 | C12 | C13 | H13 | 1.0° | 0.0° |
C13 | N03 | C14 | HA | 180.0° | 179.7° |
C14 | N03 | C13 | H13 | 179.9° | 179.8° |
H03 | C03 | C04 | H04 | 5.9° | 0.0° |
H06 | C06 | C07 | H071 | 59.7° | 57.6° |
H06 | C06 | C07 | H072 | 58.8° | 177.7° |
H06 | C06 | C10 | H101 | 90.1° | 177.7° |
H06 | C06 | C10 | H102 | 29.2° | 57.6° |
H071 | C07 | C08 | H081 | 23.3° | 59.1° |
H071 | C07 | C08 | H082 | 143.0° | 60.9° |
H072 | C07 | C08 | H081 | 95.3° | 179.2° |
H072 | C07 | C08 | H082 | 24.5° | 59.2° |
H101 | C10 | C09 | H091 | 150.3° | 179.2° |
H101 | C10 | C09 | H092 | 30.6° | 59.3° |
H102 | C10 | C09 | H091 | 31.0° | 59.0° |
H102 | C10 | C09 | H092 | 88.7° | 60.9° |
H081 | C08 | N02 | H02 | 38.0° | 65.9° |
H082 | C08 | N02 | H02 | 81.8° | 54.1° |
H02 | N02 | C09 | H091 | 68.3° | 65.8° |
H02 | N02 | C09 | H092 | 51.4° | 54.1° |
H13 | C13 | N03 | HA | 0.1° | 0.1° |