88H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.50Å | 1.39Å | |
C06 | C07 | sing | 1.50Å | 1.39Å | |
C05 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.36Å | |
C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C07 | C08 | doub | 1.30Å | 1.39Å | |
C10 | N01 | sing | 1.33Å | 1.36Å | Aromatic |
C10 | C09 | sing | 1.50Å | 1.39Å | |
C08 | C09 | sing | 1.50Å | 1.40Å | |
C08 | O31 | sing | 1.36Å | 1.38Å | |
O31 | C32 | sing | 1.43Å | 1.43Å | |
C35 | N34 | sing | 1.47Å | 1.47Å | |
C35 | C22 | sing | 1.51Å | 1.51Å | |
N34 | C33 | sing | 1.47Å | 1.47Å | |
C32 | C11 | sing | 1.51Å | 1.51Å | |
C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C33 | C15 | sing | 1.51Å | 1.50Å | |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C22 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
N21 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.08Å | 1.08Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C26 | H15 | sing | 1.08Å | 1.08Å | |
C32 | H16 | sing | 1.09Å | 1.10Å | |
C32 | H17 | sing | 1.09Å | 1.10Å | |
C33 | H18 | sing | 1.09Å | 1.10Å | |
C33 | H19 | sing | 1.09Å | 1.10Å | |
C35 | H20 | sing | 1.09Å | 1.10Å | |
C35 | H21 | sing | 1.09Å | 1.10Å | |
N02 | H22 | sing | 0.97Å | 1.00Å | |
N02 | H23 | sing | 0.97Å | 1.00Å | |
N34 | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C04 | C05 | 119.8° | 118.8° |
C04 | C03 | C02 | 119.3° | 118.9° |
C04 | C03 | H4 | 120.3° | 120.6° |
C03 | C04 | H5 | 120.1° | 120.7° |
C04 | C05 | C06 | 120.6° | 118.8° |
C04 | C05 | C10 | 119.4° | 119.4° |
C05 | C04 | H5 | 120.1° | 120.6° |
C03 | C02 | N02 | 119.1° | 119.7° |
C03 | C02 | N01 | 120.1° | 120.5° |
C02 | C03 | H4 | 120.3° | 120.5° |
C05 | C06 | C07 | 121.0° | 111.4° |
C06 | C05 | C10 | 120.0° | 121.7° |
C05 | C06 | H6 | 106.5° | 109.0° |
C05 | C06 | H7 | 106.5° | 109.1° |
C06 | C07 | C08 | 119.2° | 123.3° |
C07 | C06 | H6 | 106.5° | 109.1° |
C07 | C06 | H7 | 106.5° | 109.1° |
C06 | C07 | H8 | 120.4° | 118.4° |
C05 | C10 | N01 | 120.3° | 120.3° |
C05 | C10 | C09 | 119.0° | 121.3° |
N02 | C02 | N01 | 120.7° | 119.7° |
C02 | N02 | H22 | 109.5° | 120.0° |
C02 | N02 | H23 | 109.5° | 120.0° |
C02 | N01 | C10 | 121.1° | 122.0° |
C07 | C08 | C09 | 119.5° | 123.4° |
C07 | C08 | O31 | 121.5° | 118.3° |
C08 | C07 | H8 | 120.4° | 118.4° |
N01 | C10 | C09 | 120.7° | 118.4° |
C10 | C09 | C08 | 121.2° | 111.4° |
C10 | C09 | H9 | 106.5° | 109.1° |
C10 | C09 | H10 | 106.4° | 109.1° |
C09 | C08 | O31 | 119.0° | 118.3° |
C08 | C09 | H9 | 106.5° | 109.2° |
C08 | C09 | H10 | 106.4° | 109.0° |
C08 | O31 | C32 | 115.3° | 117.0° |
O31 | C32 | C11 | 114.9° | 109.5° |
O31 | C32 | H16 | 108.1° | 109.5° |
O31 | C32 | H17 | 108.1° | 109.5° |
N34 | C35 | C22 | 108.9° | 109.5° |
C35 | N34 | C33 | 109.3° | 111.0° |
N34 | C35 | H20 | 109.6° | 109.5° |
N34 | C35 | H21 | 109.6° | 109.4° |
C35 | N34 | H24 | 109.5° | 111.0° |
C35 | C22 | C23 | 119.6° | 119.6° |
C35 | C22 | N21 | 119.9° | 119.6° |
C22 | C35 | H20 | 109.6° | 109.5° |
C22 | C35 | H21 | 109.6° | 109.5° |
N34 | C33 | C15 | 110.2° | 109.5° |
N34 | C33 | H18 | 109.3° | 109.5° |
N34 | C33 | H19 | 109.3° | 109.4° |
C33 | N34 | H24 | 109.5° | 111.0° |
C32 | C11 | C16 | 118.3° | 120.0° |
C32 | C11 | C12 | 121.4° | 120.0° |
C11 | C32 | H16 | 108.1° | 109.4° |
C11 | C32 | H17 | 108.1° | 109.5° |
C11 | C16 | C15 | 118.9° | 120.0° |
C16 | C11 | C12 | 120.2° | 120.0° |
C11 | C16 | H11 | 120.6° | 120.0° |
C16 | C15 | C33 | 116.7° | 120.0° |
C16 | C15 | C14 | 121.7° | 120.0° |
C15 | C16 | H11 | 120.6° | 120.0° |
C33 | C15 | C14 | 121.6° | 120.0° |
C15 | C33 | H18 | 109.3° | 109.5° |
C15 | C33 | H19 | 109.3° | 109.5° |
C22 | C23 | C24 | 119.2° | 119.1° |
C23 | C22 | N21 | 120.5° | 120.8° |
C22 | C23 | H12 | 120.4° | 120.4° |
C23 | C24 | C25 | 118.4° | 118.4° |
C24 | C23 | H12 | 120.4° | 120.4° |
C23 | C24 | H13 | 120.8° | 120.8° |
C22 | N21 | C26 | 121.3° | 121.7° |
C11 | C12 | C13 | 121.0° | 120.0° |
C11 | C12 | H2 | 119.5° | 120.0° |
C15 | C14 | C13 | 119.5° | 120.0° |
C15 | C14 | H3 | 120.3° | 120.0° |
N21 | C26 | C25 | 120.1° | 120.7° |
N21 | C26 | H15 | 120.0° | 119.6° |
C12 | C13 | C14 | 118.7° | 120.0° |
C12 | C13 | H1 | 120.7° | 120.0° |
C13 | C12 | H2 | 119.5° | 120.0° |
C24 | C25 | C26 | 120.5° | 119.2° |
C25 | C24 | H13 | 120.8° | 120.8° |
C24 | C25 | H14 | 119.7° | 120.4° |
C14 | C13 | H1 | 120.6° | 120.0° |
C13 | C14 | H3 | 120.3° | 120.0° |
C26 | C25 | H14 | 119.8° | 120.4° |
C25 | C26 | H15 | 119.9° | 119.6° |
H6 | C06 | H7 | 109.4° | 109.1° |
H9 | C09 | H10 | 109.5° | 109.0° |
H16 | C32 | H17 | 109.5° | 109.5° |
H18 | C33 | H19 | 109.5° | 109.5° |
H20 | C35 | H21 | 109.5° | 109.4° |
H22 | N02 | H23 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C04 | C05 | H5 | 180.0° | 179.1° |
C04 | C03 | C02 | H4 | 180.0° | 179.4° |
C03 | C04 | C05 | C06 | 179.4° | 179.4° |
C03 | C04 | C05 | C10 | 0.8° | 0.6° |
C04 | C03 | C02 | N02 | 179.7° | 179.4° |
C04 | C03 | C02 | N01 | 1.7° | 0.6° |
C05 | C04 | C03 | C02 | 1.5° | 0.9° |
C04 | C05 | C06 | C10 | 179.7° | 180.0° |
C04 | C05 | C06 | C07 | 179.8° | 159.1° |
C04 | C05 | C10 | N01 | 0.4° | 0.0° |
C04 | C05 | C10 | C09 | 179.0° | 179.7° |
C05 | C04 | C03 | H4 | 178.5° | 179.7° |
C04 | C05 | C06 | H6 | 58.5° | 38.6° |
C04 | C05 | C06 | H7 | 58.2° | 80.4° |
C03 | C02 | N02 | N01 | 178.6° | 179.9° |
C03 | C02 | N01 | C10 | 1.3° | 0.1° |
C02 | C03 | C04 | H5 | 178.5° | 180.0° |
C03 | C02 | N02 | H22 | 178.6° | 180.0° |
C03 | C02 | N02 | H23 | 58.6° | 0.0° |
C05 | C06 | C07 | H6 | 121.6° | 120.4° |
C05 | C06 | C07 | H7 | 121.6° | 120.5° |
C05 | C06 | C07 | C08 | 0.5° | 21.4° |
C06 | C05 | C10 | N01 | 179.9° | 180.0° |
C06 | C05 | C10 | C09 | 1.3° | 0.2° |
C06 | C05 | C04 | H5 | 0.5° | 0.3° |
C05 | C06 | H6 | H7 | 114.8° | 119.0° |
C05 | C06 | C07 | H8 | 179.5° | 158.6° |
C07 | C06 | C05 | C10 | 0.4° | 21.0° |
C06 | C07 | C08 | H8 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.6° | 0.3° |
C06 | C07 | C08 | O31 | 180.0° | 180.0° |
C07 | C06 | H6 | H7 | 114.8° | 119.1° |
C05 | C10 | N01 | C02 | 0.6° | 0.2° |
C05 | C10 | N01 | C09 | 178.5° | 179.8° |
C05 | C10 | C09 | C08 | 1.3° | 21.4° |
C10 | C05 | C04 | H5 | 179.2° | 179.7° |
C10 | C05 | C06 | H6 | 121.2° | 141.4° |
C10 | C05 | C06 | H7 | 122.1° | 99.5° |
C05 | C10 | C09 | H9 | 120.4° | 99.3° |
C05 | C10 | C09 | H10 | 122.9° | 141.8° |
N02 | C02 | N01 | C10 | 179.9° | 180.0° |
N02 | C02 | C03 | H4 | 0.3° | 0.0° |
C02 | N02 | H22 | H23 | 120.0° | 180.0° |
C02 | N01 | C10 | C09 | 179.2° | 180.0° |
N01 | C02 | C03 | H4 | 178.3° | 180.0° |
N01 | C02 | N02 | H22 | 0.0° | 0.1° |
N01 | C02 | N02 | H23 | 120.0° | 180.0° |
C07 | C08 | C09 | C10 | 0.3° | 21.9° |
C07 | C08 | C09 | O31 | 179.4° | 179.7° |
C07 | C08 | O31 | C32 | 168.5° | 0.0° |
C08 | C07 | C06 | H6 | 122.1° | 141.8° |
C08 | C07 | C06 | H7 | 121.1° | 99.1° |
C07 | C08 | C09 | H9 | 121.3° | 98.7° |
C07 | C08 | C09 | H10 | 121.9° | 142.4° |
N01 | C10 | C09 | C08 | 179.8° | 158.9° |
N01 | C10 | C09 | H9 | 58.2° | 80.5° |
N01 | C10 | C09 | H10 | 58.6° | 38.5° |
C10 | C09 | C08 | H9 | 121.6° | 120.6° |
C10 | C09 | C08 | H10 | 121.6° | 120.5° |
C10 | C09 | C08 | O31 | 179.1° | 158.4° |
C10 | C09 | H9 | H10 | 114.7° | 119.1° |
C09 | C08 | O31 | C32 | 11.0° | 179.8° |
C09 | C08 | C07 | H8 | 179.4° | 179.7° |
C08 | C09 | H9 | H10 | 114.7° | 119.0° |
C08 | O31 | C32 | C11 | 176.3° | 180.0° |
O31 | C08 | C07 | H8 | 0.0° | 0.0° |
O31 | C08 | C09 | H9 | 59.2° | 81.1° |
O31 | C08 | C09 | H10 | 57.5° | 37.9° |
C08 | O31 | C32 | H16 | 55.5° | 60.1° |
C08 | O31 | C32 | H17 | 63.0° | 60.0° |
O31 | C32 | C11 | H16 | 120.8° | 120.0° |
O31 | C32 | C11 | H17 | 120.8° | 120.0° |
O31 | C32 | C11 | C16 | 5.5° | 90.0° |
O31 | C32 | C11 | C12 | 174.9° | 90.0° |
O31 | C32 | H16 | H17 | 117.5° | 120.0° |
N34 | C35 | C22 | H20 | 119.9° | 120.0° |
N34 | C35 | C22 | H21 | 119.9° | 120.0° |
C35 | N34 | C33 | H24 | 120.0° | 124.0° |
C35 | N34 | C33 | C15 | 158.0° | 180.0° |
N34 | C35 | C22 | C23 | 110.4° | 94.7° |
N34 | C35 | C22 | N21 | 69.2° | 85.0° |
C35 | N34 | C33 | H18 | 81.9° | 60.0° |
C35 | N34 | C33 | H19 | 37.8° | 60.0° |
N34 | C35 | H20 | H21 | 120.3° | 120.0° |
C22 | C35 | N34 | C33 | 78.7° | 180.0° |
C35 | C22 | C23 | N21 | 179.6° | 179.7° |
C35 | C22 | C23 | C24 | 179.7° | 179.7° |
C35 | C22 | N21 | C26 | 179.5° | 179.7° |
C35 | C22 | C23 | H12 | 0.3° | 0.3° |
C22 | C35 | H20 | H21 | 120.3° | 120.0° |
C22 | C35 | N34 | H24 | 41.3° | 56.0° |
N34 | C33 | C15 | C16 | 103.5° | 90.0° |
N34 | C33 | C15 | H18 | 120.1° | 120.0° |
N34 | C33 | C15 | H19 | 120.1° | 120.0° |
N34 | C33 | C15 | C14 | 76.7° | 90.0° |
N34 | C33 | H18 | H19 | 119.7° | 120.0° |
C33 | N34 | C35 | H20 | 41.2° | 60.0° |
C33 | N34 | C35 | H21 | 161.4° | 60.0° |
C32 | C11 | C16 | C12 | 179.6° | 179.9° |
C32 | C11 | C16 | C15 | 179.6° | 179.7° |
C32 | C11 | C12 | C13 | 179.7° | 179.9° |
C32 | C11 | C12 | H2 | 0.3° | 0.1° |
C32 | C11 | C16 | H11 | 0.4° | 0.0° |
C11 | C32 | H16 | H17 | 117.5° | 120.0° |
C11 | C16 | C15 | H11 | 180.0° | 179.7° |
C11 | C16 | C15 | C33 | 180.0° | 179.7° |
C11 | C16 | C15 | C14 | 0.3° | 0.4° |
C16 | C11 | C12 | C13 | 0.1° | 0.1° |
C16 | C11 | C12 | H2 | 179.9° | 180.0° |
C16 | C11 | C32 | H16 | 115.3° | 30.0° |
C16 | C11 | C32 | H17 | 126.3° | 150.0° |
C16 | C15 | C33 | C14 | 179.7° | 179.9° |
C15 | C16 | C11 | C12 | 0.1° | 0.3° |
C16 | C15 | C14 | C13 | 0.4° | 0.1° |
C16 | C15 | C14 | H3 | 179.6° | 180.0° |
C16 | C15 | C33 | H18 | 16.6° | 30.1° |
C16 | C15 | C33 | H19 | 136.3° | 150.1° |
C33 | C15 | C14 | C13 | 179.9° | 180.0° |
C33 | C15 | C14 | H3 | 0.1° | 0.0° |
C33 | C15 | C16 | H11 | 0.0° | 0.0° |
C15 | C33 | H18 | H19 | 119.6° | 120.0° |
C15 | C33 | N34 | H24 | 38.0° | 56.0° |
C22 | C23 | C24 | H12 | 180.0° | 179.9° |
C23 | C22 | N21 | C26 | 0.1° | 0.0° |
C22 | C23 | C24 | C25 | 0.2° | 0.0° |
C22 | C23 | C24 | H13 | 179.8° | 180.0° |
C23 | C22 | C35 | H20 | 129.7° | 145.3° |
C23 | C22 | C35 | H21 | 9.5° | 25.3° |
C24 | C23 | C22 | N21 | 0.1° | 0.0° |
C23 | C24 | C25 | H13 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.3° | 0.0° |
C23 | C24 | C25 | H14 | 179.7° | 180.0° |
C22 | N21 | C26 | C25 | 0.1° | 0.0° |
N21 | C22 | C23 | H12 | 179.9° | 179.9° |
C22 | N21 | C26 | H15 | 180.0° | 180.0° |
N21 | C22 | C35 | H20 | 50.7° | 35.0° |
N21 | C22 | C35 | H21 | 170.9° | 155.0° |
C11 | C12 | C13 | H2 | 180.0° | 179.8° |
C11 | C12 | C13 | C14 | 0.0° | 0.4° |
C11 | C12 | C13 | H1 | 180.0° | 180.0° |
C12 | C11 | C16 | H11 | 179.9° | 180.0° |
C12 | C11 | C32 | H16 | 64.3° | 150.1° |
C12 | C11 | C32 | H17 | 54.1° | 30.1° |
C15 | C14 | C13 | C12 | 0.2° | 0.3° |
C15 | C14 | C13 | H3 | 180.0° | 179.9° |
C15 | C14 | C13 | H1 | 179.8° | 179.9° |
C14 | C15 | C16 | H11 | 179.7° | 179.9° |
C14 | C15 | C33 | H18 | 163.2° | 150.0° |
C14 | C15 | C33 | H19 | 43.4° | 30.0° |
N21 | C26 | C25 | C24 | 0.1° | 0.0° |
N21 | C26 | C25 | H15 | 180.0° | 180.0° |
N21 | C26 | C25 | H14 | 179.9° | 180.0° |
C12 | C13 | C14 | H1 | 180.0° | 179.7° |
C12 | C13 | C14 | H3 | 179.8° | 179.7° |
C24 | C25 | C26 | H14 | 180.0° | 179.9° |
C25 | C24 | C23 | H12 | 179.8° | 180.0° |
C24 | C25 | C26 | H15 | 179.9° | 180.0° |
C14 | C13 | C12 | H2 | 180.0° | 179.8° |
C26 | C25 | C24 | H13 | 179.8° | 180.0° |
H1 | C13 | C12 | H2 | 0.0° | 0.1° |
H1 | C13 | C14 | H3 | 0.2° | 0.0° |
H4 | C03 | C04 | H5 | 1.5° | 0.6° |
H6 | C06 | C07 | H8 | 57.9° | 38.2° |
H7 | C06 | C07 | H8 | 58.9° | 80.9° |
H12 | C23 | C24 | H13 | 0.2° | 0.1° |
H13 | C24 | C25 | H14 | 0.2° | 0.1° |
H14 | C25 | C26 | H15 | 0.1° | 0.1° |
H18 | C33 | N34 | H24 | 158.1° | 64.0° |
H19 | C33 | N34 | H24 | 82.1° | 176.0° |
H20 | C35 | N34 | H24 | 161.2° | 176.0° |
H21 | C35 | N34 | H24 | 78.6° | 64.0° |