4SB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C | sing | 1.53Å | 1.52Å | |
C | N | sing | 1.47Å | 1.46Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | HA | sing | 1.09Å | 1.10Å | |
N | HN | sing | 1.01Å | 1.00Å | |
N | HNA | sing | 1.01Å | 1.00Å | |
O | C08 | sing | 1.36Å | 1.39Å | |
O | HO | sing | 0.97Å | 0.95Å | |
BR | C09 | sing | 1.89Å | 1.92Å | |
C10 | C01 | doub | 1.40Å | 1.38Å | Aromatic |
C01 | C02 | sing | 1.47Å | 1.49Å | |
C01 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
C02 | N01 | doub | 1.30Å | 1.42Å | |
N02 | N01 | sing | 1.40Å | 1.37Å | |
C03 | O01 | doub | 1.21Å | 1.23Å | |
C02 | H02 | sing | 1.08Å | 1.08Å | |
N02 | C03 | sing | 1.35Å | 1.44Å | |
N02 | HN02 | sing | 0.97Å | 1.00Å | |
C04 | C03 | sing | 1.51Å | 1.52Å | |
C16 | C04 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.51Å | 1.51Å | |
C04 | H04 | sing | 1.09Å | 1.10Å | |
C11 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | H06 | sing | 1.08Å | 1.08Å | |
C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C | N | 111.2° | 109.4° |
C16 | C | H | 108.9° | 109.5° |
C16 | C | HA | 108.9° | 109.5° |
C | C16 | C04 | 110.1° | 109.4° |
C | C16 | H16 | 109.3° | 109.5° |
C | C16 | H16A | 109.3° | 109.5° |
N | C | H | 108.9° | 109.5° |
N | C | HA | 108.9° | 109.5° |
C | N | HN | 109.5° | 110.9° |
C | N | HNA | 109.5° | 111.1° |
H | C | HA | 110.0° | 109.5° |
HN | N | HNA | 109.5° | 111.0° |
C08 | O | HO | 109.5° | 114.0° |
O | C08 | C07 | 124.0° | 119.9° |
O | C08 | C09 | 116.1° | 119.9° |
BR | C09 | C08 | 120.9° | 120.0° |
BR | C09 | C10 | 117.0° | 120.0° |
C10 | C01 | C02 | 113.2° | 120.1° |
C10 | C01 | C06 | 121.8° | 119.8° |
C01 | C10 | C09 | 118.5° | 119.9° |
C01 | C10 | H10 | 120.8° | 120.1° |
C02 | C01 | C06 | 124.9° | 120.1° |
C01 | C02 | N01 | 119.9° | 120.0° |
C01 | C02 | H02 | 120.1° | 120.0° |
C01 | C06 | C07 | 118.7° | 119.9° |
C01 | C06 | H06 | 120.6° | 120.0° |
C02 | N01 | N02 | 105.2° | 120.0° |
N01 | C02 | H02 | 120.1° | 120.0° |
N01 | N02 | C03 | 115.1° | 120.0° |
N01 | N02 | HN02 | 122.5° | 120.0° |
O01 | C03 | N02 | 117.2° | 120.0° |
O01 | C03 | C04 | 122.7° | 120.0° |
C03 | N02 | HN02 | 122.4° | 119.9° |
N02 | C03 | C04 | 120.1° | 120.1° |
C03 | C04 | C16 | 111.9° | 109.5° |
C03 | C04 | C05 | 109.2° | 109.5° |
C03 | C04 | H04 | 108.7° | 109.4° |
C16 | C04 | C05 | 111.5° | 109.5° |
C16 | C04 | H04 | 106.4° | 109.5° |
C04 | C16 | H16 | 109.2° | 109.5° |
C04 | C16 | H16A | 109.2° | 109.5° |
C05 | C04 | H04 | 109.1° | 109.4° |
C04 | C05 | C11 | 120.3° | 120.0° |
C04 | C05 | C15 | 120.7° | 120.1° |
C11 | C05 | C15 | 119.0° | 120.0° |
C05 | C11 | C12 | 119.9° | 120.0° |
C05 | C11 | H11 | 120.0° | 120.0° |
C05 | C15 | C14 | 120.7° | 120.0° |
C05 | C15 | H15 | 119.7° | 119.9° |
C07 | C06 | H06 | 120.6° | 120.1° |
C06 | C07 | C08 | 119.0° | 120.1° |
C06 | C07 | H07 | 120.5° | 119.9° |
C08 | C07 | H07 | 120.5° | 120.0° |
C07 | C08 | C09 | 119.9° | 120.2° |
C08 | C09 | C10 | 122.1° | 120.0° |
C09 | C10 | H10 | 120.8° | 120.0° |
C12 | C11 | H11 | 120.1° | 120.0° |
C11 | C12 | C13 | 120.8° | 120.0° |
C11 | C12 | H12 | 119.6° | 120.0° |
C13 | C12 | H12 | 119.6° | 120.0° |
C12 | C13 | C14 | 119.9° | 120.0° |
C12 | C13 | H13 | 120.1° | 120.0° |
C14 | C13 | H13 | 120.1° | 120.0° |
C13 | C14 | C15 | 119.7° | 120.0° |
C13 | C14 | H14 | 120.2° | 120.0° |
C15 | C14 | H14 | 120.2° | 120.0° |
C14 | C15 | H15 | 119.6° | 120.1° |
H16 | C16 | H16A | 109.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C | N | H | 120.0° | 120.0° |
C16 | C | N | HA | 120.0° | 120.0° |
C16 | C | H | HA | 119.3° | 120.0° |
C16 | C | N | HN | 180.0° | 180.0° |
C16 | C | N | HNA | 60.0° | 56.1° |
C | C16 | C04 | C03 | 133.5° | 174.3° |
C | C16 | C04 | H16 | 120.0° | 120.0° |
C | C16 | C04 | H16A | 120.0° | 120.0° |
C | C16 | C04 | C05 | 103.9° | 65.7° |
C | C16 | C04 | H04 | 15.0° | 54.3° |
C | C16 | H16 | H16A | 119.8° | 120.0° |
N | C | H | HA | 119.3° | 120.0° |
C | N | HN | HNA | 120.0° | 124.0° |
N | C | C16 | C04 | 71.5° | 174.9° |
N | C | C16 | H16 | 48.4° | 54.9° |
N | C | C16 | H16A | 168.5° | 65.2° |
H | C | N | HN | 60.0° | 60.1° |
H | C | N | HNA | 180.0° | 63.9° |
H | C | C16 | C04 | 48.4° | 65.1° |
H | C | C16 | H16 | 168.4° | 174.8° |
H | C | C16 | H16A | 71.6° | 54.8° |
HA | C | N | HN | 60.0° | 60.0° |
HA | C | N | HNA | 60.0° | 176.1° |
HA | C | C16 | C04 | 168.4° | 54.9° |
HA | C | C16 | H16 | 71.6° | 65.1° |
HA | C | C16 | H16A | 48.4° | 174.9° |
O | C08 | C09 | BR | 0.9° | 0.0° |
O | C08 | C07 | C06 | 179.7° | 179.9° |
O | C08 | C07 | C09 | 179.4° | 180.0° |
O | C08 | C07 | H07 | 0.2° | 0.0° |
O | C08 | C09 | C10 | 179.7° | 179.7° |
HO | O | C08 | C07 | 180.0° | 90.0° |
HO | O | C08 | C09 | 0.6° | 90.1° |
BR | C09 | C10 | C01 | 179.7° | 179.7° |
BR | C09 | C08 | C07 | 179.6° | 180.0° |
BR | C09 | C08 | C10 | 178.7° | 179.7° |
BR | C09 | C10 | H10 | 0.3° | 0.0° |
C10 | C01 | C02 | C06 | 179.9° | 179.8° |
C10 | C01 | C02 | N01 | 179.0° | 0.2° |
C10 | C01 | C02 | H02 | 1.0° | 179.8° |
C10 | C01 | C06 | C07 | 0.2° | 0.2° |
C10 | C01 | C06 | H06 | 179.9° | 179.8° |
C01 | C10 | C09 | C08 | 0.9° | 0.6° |
C01 | C10 | C09 | H10 | 180.0° | 179.7° |
C01 | C02 | N01 | H02 | 180.0° | 180.0° |
C01 | C02 | N01 | N02 | 176.4° | 180.0° |
C02 | C01 | C06 | C07 | 179.7° | 180.0° |
C02 | C01 | C06 | H06 | 0.2° | 0.0° |
C02 | C01 | C10 | C09 | 179.7° | 179.7° |
C02 | C01 | C10 | H10 | 0.2° | 0.1° |
C06 | C01 | C02 | N01 | 0.9° | 180.0° |
C06 | C01 | C02 | H02 | 179.1° | 0.0° |
C01 | C06 | C07 | H06 | 180.0° | 180.0° |
C01 | C06 | C07 | C08 | 0.2° | 0.1° |
C01 | C06 | C07 | H07 | 179.9° | 180.0° |
C06 | C01 | C10 | C09 | 0.4° | 0.5° |
C06 | C01 | C10 | H10 | 179.7° | 179.7° |
C02 | N01 | N02 | C03 | 177.3° | 180.0° |
C02 | N01 | N02 | HN02 | 2.7° | 0.0° |
N01 | N02 | C03 | O01 | 0.8° | 5.2° |
N02 | N01 | C02 | H02 | 3.6° | 0.0° |
N01 | N02 | C03 | HN02 | 180.0° | 180.0° |
N01 | N02 | C03 | C04 | 179.9° | 174.8° |
O01 | C03 | N02 | C04 | 179.3° | 180.0° |
O01 | C03 | N02 | HN02 | 179.2° | 174.8° |
O01 | C03 | C04 | C16 | 162.1° | 85.7° |
O01 | C03 | C04 | C05 | 74.0° | 34.4° |
O01 | C03 | C04 | H04 | 45.0° | 154.3° |
N02 | C03 | C04 | C16 | 18.7° | 94.3° |
N02 | C03 | C04 | C05 | 105.2° | 145.6° |
N02 | C03 | C04 | H04 | 135.8° | 25.6° |
HN02 | N02 | C03 | C04 | 0.1° | 5.3° |
C03 | C04 | C16 | C05 | 122.6° | 120.1° |
C03 | C04 | C16 | H04 | 118.6° | 120.0° |
C03 | C04 | C05 | H04 | 118.7° | 120.0° |
C03 | C04 | C05 | C11 | 66.2° | 60.3° |
C03 | C04 | C05 | C15 | 114.0° | 120.0° |
C03 | C04 | C16 | H16 | 13.5° | 54.3° |
C03 | C04 | C16 | H16A | 106.4° | 65.8° |
C16 | C04 | C05 | H04 | 117.2° | 120.0° |
C16 | C04 | C05 | C11 | 57.9° | 59.7° |
C16 | C04 | C05 | C15 | 121.9° | 120.0° |
C04 | C16 | H16 | H16A | 119.7° | 120.0° |
C04 | C05 | C11 | C15 | 179.7° | 179.7° |
C04 | C05 | C11 | C12 | 179.8° | 180.0° |
C04 | C05 | C11 | H11 | 0.2° | 0.0° |
C04 | C05 | C15 | C14 | 179.8° | 179.8° |
C04 | C05 | C15 | H15 | 0.2° | 0.0° |
C05 | C04 | C16 | H16 | 136.1° | 174.3° |
C05 | C04 | C16 | H16A | 16.2° | 54.3° |
H04 | C04 | C05 | C11 | 175.0° | 179.7° |
H04 | C04 | C05 | C15 | 4.7° | 0.0° |
H04 | C04 | C16 | H16 | 105.0° | 65.7° |
H04 | C04 | C16 | H16A | 135.0° | 174.3° |
C05 | C11 | C12 | H11 | 180.0° | 180.0° |
C05 | C11 | C12 | C13 | 0.1° | 0.0° |
C05 | C11 | C12 | H12 | 179.9° | 180.0° |
C11 | C05 | C15 | C14 | 0.5° | 0.5° |
C11 | C05 | C15 | H15 | 179.5° | 179.7° |
C15 | C05 | C11 | C12 | 0.4° | 0.3° |
C15 | C05 | C11 | H11 | 179.5° | 179.8° |
C05 | C15 | C14 | C13 | 0.1° | 0.5° |
C05 | C15 | C14 | H15 | 180.0° | 179.8° |
C05 | C15 | C14 | H14 | 180.0° | 179.8° |
C06 | C07 | C08 | H07 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.3° | 0.0° |
H06 | C06 | C07 | C08 | 179.9° | 179.9° |
H06 | C06 | C07 | H07 | 0.1° | 0.0° |
C07 | C08 | C09 | C10 | 0.9° | 0.3° |
H07 | C07 | C08 | C09 | 179.6° | 180.0° |
C08 | C09 | C10 | H10 | 179.1° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.5° | 0.0° |
C11 | C12 | C13 | H13 | 179.5° | 180.0° |
H11 | C11 | C12 | C13 | 180.0° | 180.0° |
H11 | C11 | C12 | H12 | 0.0° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.4° | 0.2° |
C12 | C13 | C14 | H14 | 179.5° | 180.0° |
H12 | C12 | C13 | C14 | 179.5° | 180.0° |
H12 | C12 | C13 | H13 | 0.5° | 0.1° |
C13 | C14 | C15 | H14 | 180.0° | 179.8° |
C13 | C14 | C15 | H15 | 180.0° | 179.7° |
H13 | C13 | C14 | C15 | 179.6° | 179.8° |
H13 | C13 | C14 | H14 | 0.5° | 0.1° |
H14 | C14 | C15 | H15 | 0.0° | 0.0° |