KEZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | C08 | doub | 1.21Å | 1.18Å | |
N20 | C07 | sing | 1.46Å | 1.45Å | |
N20 | C19 | sing | 1.34Å | 1.36Å | |
C08 | C07 | sing | 1.50Å | 1.48Å | |
C08 | N09 | sing | 1.34Å | 1.31Å | |
C07 | C06 | sing | 1.53Å | 1.50Å | |
O21 | C19 | doub | 1.21Å | 1.09Å | |
C19 | C10 | sing | 1.50Å | 1.50Å | |
N09 | C10 | sing | 1.46Å | 1.45Å | |
C10 | C11 | sing | 1.53Å | 1.56Å | |
C06 | C05 | sing | 1.51Å | 1.52Å | |
C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
C05 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C17 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.30Å | |
C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C02 | sing | 1.40Å | 1.34Å | Aromatic |
C24 | C25 | sing | 1.43Å | 1.35Å | |
C02 | O01 | sing | 1.36Å | 1.33Å | |
C25 | C26 | trip | 1.17Å | 1.15Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C26 | H14 | sing | 1.05Å | 1.06Å | |
N09 | H15 | sing | 0.97Å | 1.00Å | |
N20 | H16 | sing | 0.97Å | 1.00Å | |
O01 | H17 | sing | 0.97Å | 0.95Å | |
O16 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C08 | C07 | 123.6° | 118.7° |
O22 | C08 | N09 | 118.9° | 118.6° |
C07 | N20 | C19 | 123.3° | 122.9° |
N20 | C07 | C08 | 114.4° | 111.2° |
N20 | C07 | C06 | 114.1° | 109.1° |
N20 | C07 | H5 | 102.9° | 109.1° |
C07 | N20 | H16 | 118.3° | 118.6° |
N20 | C19 | O21 | 119.6° | 118.6° |
N20 | C19 | C10 | 116.5° | 122.7° |
C19 | N20 | H16 | 118.3° | 118.5° |
C07 | C08 | N09 | 117.4° | 122.7° |
C08 | C07 | C06 | 117.5° | 109.1° |
C08 | C07 | H5 | 102.6° | 109.1° |
C08 | N09 | C10 | 124.9° | 122.8° |
C08 | N09 | H15 | 117.5° | 118.6° |
C07 | C06 | C05 | 114.1° | 109.5° |
C07 | C06 | H3 | 108.3° | 109.5° |
C07 | C06 | H4 | 108.3° | 109.4° |
C06 | C07 | H5 | 102.5° | 109.1° |
O21 | C19 | C10 | 123.8° | 118.7° |
C19 | C10 | N09 | 113.0° | 111.4° |
C19 | C10 | C11 | 120.5° | 109.1° |
C19 | C10 | H6 | 103.4° | 109.1° |
N09 | C10 | C11 | 110.9° | 109.0° |
N09 | C10 | H6 | 103.8° | 109.1° |
C10 | N09 | H15 | 117.5° | 118.6° |
C10 | C11 | C12 | 114.2° | 109.5° |
C11 | C10 | H6 | 102.8° | 109.1° |
C10 | C11 | H7 | 108.3° | 109.5° |
C10 | C11 | H8 | 108.3° | 109.5° |
C06 | C05 | C04 | 116.5° | 119.9° |
C06 | C05 | C23 | 126.9° | 119.8° |
C05 | C06 | H3 | 108.3° | 109.5° |
C05 | C06 | H4 | 108.3° | 109.5° |
C04 | C05 | C23 | 116.5° | 120.3° |
C05 | C04 | C03 | 121.2° | 120.3° |
C05 | C04 | H2 | 119.4° | 119.8° |
C05 | C23 | C24 | 122.3° | 119.9° |
C05 | C23 | H13 | 118.8° | 120.1° |
C11 | C12 | C13 | 112.1° | 119.9° |
C11 | C12 | C18 | 129.5° | 120.0° |
C12 | C11 | H7 | 108.3° | 109.5° |
C12 | C11 | H8 | 108.3° | 109.4° |
C13 | C12 | C18 | 118.3° | 120.1° |
C12 | C13 | C14 | 122.3° | 120.0° |
C12 | C13 | H9 | 118.8° | 120.0° |
C12 | C18 | C17 | 120.3° | 120.0° |
C12 | C18 | H12 | 119.9° | 119.9° |
C04 | C03 | C02 | 120.8° | 120.1° |
C04 | C03 | H1 | 119.6° | 119.9° |
C03 | C04 | H2 | 119.4° | 119.8° |
C13 | C14 | C15 | 117.9° | 120.0° |
C14 | C13 | H9 | 118.8° | 120.0° |
C13 | C14 | H10 | 121.0° | 120.0° |
C18 | C17 | C15 | 121.0° | 119.9° |
C18 | C17 | H11 | 119.5° | 120.0° |
C17 | C18 | H12 | 119.9° | 120.0° |
C14 | C15 | C17 | 120.1° | 119.9° |
C14 | C15 | O16 | 119.6° | 120.0° |
C15 | C14 | H10 | 121.1° | 120.0° |
C17 | C15 | O16 | 120.3° | 120.0° |
C15 | C17 | H11 | 119.5° | 120.0° |
C15 | O16 | H18 | 109.5° | 114.0° |
C23 | C24 | C02 | 120.3° | 119.7° |
C23 | C24 | C25 | 121.9° | 120.1° |
C24 | C23 | H13 | 118.9° | 120.0° |
C03 | C02 | C24 | 118.9° | 119.7° |
C03 | C02 | O01 | 121.5° | 120.1° |
C02 | C03 | H1 | 119.6° | 120.0° |
C02 | C24 | C25 | 117.8° | 120.2° |
C24 | C02 | O01 | 119.5° | 120.1° |
C24 | C25 | C26 | 179.6° | 180.0° |
C02 | O01 | H17 | 109.5° | 114.0° |
C25 | C26 | H14 | 180.0° | 179.9° |
H3 | C06 | H4 | 109.4° | 109.5° |
H7 | C11 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C08 | C07 | N20 | 159.0° | 160.3° |
O22 | C08 | C07 | N09 | 177.7° | 180.0° |
O22 | C08 | C07 | C06 | 63.2° | 79.2° |
O22 | C08 | N09 | C10 | 175.6° | 180.0° |
O22 | C08 | C07 | H5 | 48.4° | 39.9° |
O22 | C08 | N09 | H15 | 4.4° | 0.1° |
C07 | N20 | C19 | H16 | 180.0° | 179.9° |
N20 | C07 | C08 | C06 | 137.9° | 120.5° |
N20 | C07 | C08 | H5 | 110.6° | 120.4° |
N20 | C07 | C08 | N09 | 23.4° | 19.7° |
N20 | C07 | C06 | H5 | 110.5° | 119.2° |
C07 | N20 | C19 | O21 | 177.9° | 179.9° |
C07 | N20 | C19 | C10 | 2.5° | 0.2° |
N20 | C07 | C06 | C05 | 79.6° | 64.1° |
N20 | C07 | C06 | H3 | 159.8° | 175.9° |
N20 | C07 | C06 | H4 | 41.1° | 55.9° |
C19 | N20 | C07 | C08 | 23.2° | 19.5° |
C19 | N20 | C07 | C06 | 116.1° | 101.0° |
N20 | C19 | O21 | C10 | 175.0° | 179.9° |
N20 | C19 | C10 | N09 | 26.9° | 19.5° |
N20 | C19 | C10 | C11 | 107.6° | 100.8° |
C19 | N20 | C07 | H5 | 133.7° | 139.9° |
N20 | C19 | C10 | H6 | 138.5° | 140.0° |
C08 | C07 | C06 | H5 | 111.6° | 119.1° |
C07 | C08 | N09 | C10 | 2.2° | 0.0° |
C08 | C07 | C06 | C05 | 58.4° | 174.1° |
C08 | C07 | C06 | H3 | 62.3° | 54.1° |
C08 | C07 | C06 | H4 | 179.1° | 65.9° |
C07 | C08 | N09 | H15 | 177.8° | 179.9° |
C08 | C07 | N20 | H16 | 156.8° | 160.6° |
N09 | C08 | C07 | C06 | 114.5° | 100.8° |
C08 | N09 | C10 | C19 | 27.8° | 19.3° |
C08 | N09 | C10 | H15 | 180.0° | 179.9° |
C08 | N09 | C10 | C11 | 111.1° | 101.0° |
N09 | C08 | C07 | H5 | 134.0° | 140.1° |
C08 | N09 | C10 | H6 | 139.1° | 139.9° |
C07 | C06 | C05 | H3 | 120.7° | 120.0° |
C07 | C06 | C05 | H4 | 120.7° | 119.9° |
C07 | C06 | C05 | C04 | 88.5° | 90.0° |
C07 | C06 | C05 | C23 | 95.3° | 90.0° |
C07 | C06 | H3 | H4 | 117.9° | 119.9° |
C06 | C07 | N20 | H16 | 63.9° | 79.0° |
O21 | C19 | C10 | N09 | 157.9° | 160.4° |
O21 | C19 | C10 | C11 | 67.6° | 79.3° |
O21 | C19 | C10 | H6 | 46.3° | 39.9° |
O21 | C19 | N20 | H16 | 2.1° | 0.0° |
C19 | C10 | N09 | C11 | 138.9° | 120.4° |
C19 | C10 | N09 | H6 | 111.3° | 120.5° |
C19 | C10 | C11 | H6 | 114.2° | 119.2° |
C19 | C10 | C11 | C12 | 165.2° | 174.1° |
C19 | C10 | C11 | H7 | 74.1° | 65.8° |
C19 | C10 | C11 | H8 | 44.4° | 54.2° |
C19 | C10 | N09 | H15 | 152.2° | 160.5° |
C10 | C19 | N20 | H16 | 177.5° | 179.8° |
N09 | C10 | C11 | H6 | 110.5° | 119.1° |
N09 | C10 | C11 | C12 | 59.5° | 64.1° |
N09 | C10 | C11 | H7 | 61.2° | 55.9° |
N09 | C10 | C11 | H8 | 179.8° | 175.9° |
C10 | C11 | C12 | H7 | 120.7° | 120.1° |
C10 | C11 | C12 | H8 | 120.7° | 120.0° |
C10 | C11 | C12 | C13 | 95.9° | 90.0° |
C10 | C11 | C12 | C18 | 80.8° | 90.2° |
C10 | C11 | H7 | H8 | 117.8° | 120.0° |
C11 | C10 | N09 | H15 | 69.0° | 79.1° |
C06 | C05 | C04 | C23 | 176.6° | 180.0° |
C06 | C05 | C04 | C03 | 178.3° | 179.9° |
C06 | C05 | C23 | C24 | 176.8° | 179.7° |
C06 | C05 | C04 | H2 | 1.7° | 0.0° |
C05 | C06 | H3 | H4 | 117.9° | 120.0° |
C05 | C06 | C07 | H5 | 170.0° | 55.1° |
C06 | C05 | C23 | H13 | 3.2° | 0.1° |
C05 | C04 | C03 | H2 | 180.0° | 179.9° |
C04 | C05 | C23 | C24 | 0.5° | 0.2° |
C05 | C04 | C03 | C02 | 0.9° | 0.1° |
C05 | C04 | C03 | H1 | 179.1° | 180.0° |
C04 | C05 | C06 | H3 | 32.2° | 150.0° |
C04 | C05 | C06 | H4 | 150.8° | 29.9° |
C04 | C05 | C23 | H13 | 179.4° | 179.9° |
C23 | C05 | C04 | C03 | 1.7° | 0.0° |
C05 | C23 | C24 | H13 | 180.0° | 179.8° |
C05 | C23 | C24 | C02 | 1.4° | 0.5° |
C05 | C23 | C24 | C25 | 178.8° | 180.0° |
C23 | C05 | C04 | H2 | 178.3° | 180.0° |
C23 | C05 | C06 | H3 | 144.0° | 30.0° |
C23 | C05 | C06 | H4 | 25.4° | 150.1° |
C11 | C12 | C13 | C18 | 177.2° | 179.7° |
C11 | C12 | C13 | C14 | 179.0° | 180.0° |
C11 | C12 | C18 | C17 | 176.6° | 179.7° |
C12 | C11 | C10 | H6 | 50.9° | 54.9° |
C12 | C11 | H7 | H8 | 117.8° | 119.9° |
C11 | C12 | C13 | H9 | 0.9° | 0.0° |
C11 | C12 | C18 | H12 | 3.4° | 0.0° |
C12 | C13 | C14 | H9 | 180.0° | 179.9° |
C13 | C12 | C18 | C17 | 0.0° | 0.6° |
C12 | C13 | C14 | C15 | 2.9° | 0.0° |
C13 | C12 | C11 | H7 | 143.3° | 30.0° |
C13 | C12 | C11 | H8 | 24.8° | 150.0° |
C12 | C13 | C14 | H10 | 177.1° | 180.0° |
C13 | C12 | C18 | H12 | 180.0° | 179.7° |
C18 | C12 | C13 | C14 | 1.8° | 0.3° |
C12 | C18 | C17 | H12 | 180.0° | 179.7° |
C12 | C18 | C17 | C15 | 0.7° | 0.6° |
C18 | C12 | C11 | H7 | 39.9° | 149.7° |
C18 | C12 | C11 | H8 | 158.5° | 29.7° |
C18 | C12 | C13 | H9 | 178.1° | 179.7° |
C12 | C18 | C17 | H11 | 179.2° | 179.7° |
C04 | C03 | C02 | H1 | 180.0° | 179.9° |
C04 | C03 | C02 | C24 | 1.0° | 0.4° |
C04 | C03 | C02 | O01 | 178.2° | 180.0° |
C13 | C14 | C15 | H10 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 2.1° | 0.0° |
C13 | C14 | C15 | O16 | 178.5° | 180.0° |
C18 | C17 | C15 | C14 | 0.4° | 0.3° |
C18 | C17 | C15 | H11 | 180.0° | 179.7° |
C18 | C17 | C15 | O16 | 179.7° | 179.7° |
C14 | C15 | C17 | O16 | 179.4° | 180.0° |
C15 | C14 | C13 | H9 | 177.1° | 180.0° |
C14 | C15 | C17 | H11 | 179.7° | 180.0° |
C14 | C15 | O16 | H18 | 180.0° | 90.0° |
C17 | C15 | C14 | H10 | 177.9° | 180.0° |
C15 | C17 | C18 | H12 | 179.3° | 179.7° |
C17 | C15 | O16 | H18 | 0.6° | 90.0° |
O16 | C15 | C14 | H10 | 1.5° | 0.0° |
O16 | C15 | C17 | H11 | 0.3° | 0.0° |
C23 | C24 | C02 | C03 | 2.2° | 0.6° |
C23 | C24 | C02 | C25 | 177.5° | 179.5° |
C23 | C24 | C02 | O01 | 179.4° | 179.7° |
C23 | C24 | C25 | C26 | 100.5° | 161.2° |
C03 | C02 | C24 | O01 | 177.2° | 179.7° |
C03 | C02 | C24 | C25 | 179.6° | 180.0° |
C02 | C03 | C04 | H2 | 179.1° | 180.0° |
C03 | C02 | O01 | H17 | 180.0° | 90.0° |
C02 | C24 | C25 | C26 | 82.1° | 18.2° |
C24 | C02 | C03 | H1 | 178.9° | 179.7° |
C02 | C24 | C23 | H13 | 178.6° | 179.7° |
C24 | C02 | O01 | H17 | 2.9° | 90.3° |
C25 | C24 | C02 | O01 | 3.2° | 0.3° |
C25 | C24 | C23 | H13 | 1.3° | 0.2° |
C24 | C25 | C26 | H14 | 157.5° | 163.6° |
O01 | C02 | C03 | H1 | 1.8° | 0.0° |
H1 | C03 | C04 | H2 | 0.9° | 0.1° |
H3 | C06 | C07 | H5 | 49.3° | 65.0° |
H4 | C06 | C07 | H5 | 69.3° | 175.0° |
H5 | C07 | N20 | H16 | 46.3° | 40.2° |
H6 | C10 | C11 | H7 | 171.6° | 175.0° |
H6 | C10 | C11 | H8 | 69.8° | 65.0° |
H6 | C10 | N09 | H15 | 40.9° | 40.0° |
H9 | C13 | C14 | H10 | 3.0° | 0.0° |
H11 | C17 | C18 | H12 | 0.8° | 0.1° |