XB1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | O19 | sing | 1.43Å | 1.43Å | |
C20 | C21 | sing | 1.53Å | 1.55Å | |
O19 | C18 | sing | 1.43Å | 1.42Å | |
C21 | N16 | sing | 1.47Å | 1.49Å | |
C18 | C17 | sing | 1.53Å | 1.54Å | |
N16 | C17 | sing | 1.47Å | 1.49Å | |
N16 | C15 | sing | 1.47Å | 1.45Å | |
C15 | C14 | sing | 1.53Å | 1.54Å | |
C14 | N13 | sing | 1.47Å | 1.48Å | |
N13 | C12 | sing | 1.35Å | 1.45Å | |
C25 | N24 | sing | 1.46Å | 1.46Å | |
S22 | C12 | doub | 1.71Å | 1.94Å | |
N11 | C12 | sing | 1.35Å | 1.50Å | |
N11 | C10 | sing | 1.47Å | 1.49Å | |
N24 | C04 | sing | 1.38Å | 1.42Å | |
N24 | C26 | sing | 1.34Å | 1.38Å | |
N05 | C04 | sing | 1.36Å | 1.36Å | Aromatic |
N05 | C06 | sing | 1.37Å | 1.45Å | Aromatic |
C10 | C09 | sing | 1.53Å | 1.59Å | |
O29 | C26 | doub | 1.22Å | 1.28Å | |
C04 | C03 | doub | 1.39Å | 1.48Å | Aromatic |
C26 | N27 | sing | 1.34Å | 1.39Å | |
S07 | C06 | sing | 1.76Å | 1.80Å | |
S07 | C08 | sing | 1.81Å | 1.90Å | |
C06 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
C09 | C08 | sing | 1.53Å | 1.57Å | |
C03 | N23 | sing | 1.36Å | 1.43Å | Aromatic |
C03 | C02 | sing | 1.46Å | 1.37Å | |
N27 | C02 | sing | 1.35Å | 1.43Å | |
N27 | C28 | sing | 1.47Å | 1.44Å | |
C02 | O01 | doub | 1.22Å | 1.38Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C28 | H11 | sing | 1.09Å | 1.10Å | |
C28 | H12 | sing | 1.09Å | 1.10Å | |
C28 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C09 | H16 | sing | 1.09Å | 1.10Å | |
C09 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
N05 | H26 | sing | 0.97Å | 1.00Å | |
N11 | H27 | sing | 0.97Å | 1.00Å | |
N13 | H29 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | C20 | C21 | 112.3° | 109.3° |
C20 | O19 | C18 | 115.0° | 113.7° |
O19 | C20 | H7 | 108.7° | 109.5° |
O19 | C20 | H8 | 108.8° | 109.5° |
C20 | C21 | N16 | 111.7° | 109.3° |
C21 | C20 | H7 | 108.8° | 109.6° |
C21 | C20 | H8 | 108.8° | 109.5° |
C20 | C21 | H9 | 108.9° | 109.6° |
C20 | C21 | H10 | 108.9° | 109.5° |
O19 | C18 | C17 | 112.5° | 109.3° |
O19 | C18 | H21 | 108.7° | 109.5° |
O19 | C18 | H22 | 108.7° | 109.6° |
C21 | N16 | C17 | 107.6° | 110.7° |
C21 | N16 | C15 | 107.1° | 111.0° |
N16 | C21 | H9 | 108.9° | 109.5° |
N16 | C21 | H10 | 108.9° | 109.5° |
C18 | C17 | N16 | 111.5° | 109.3° |
C18 | C17 | H5 | 109.0° | 109.5° |
C18 | C17 | H6 | 109.0° | 109.5° |
C17 | C18 | H21 | 108.7° | 109.5° |
C17 | C18 | H22 | 108.7° | 109.6° |
C17 | N16 | C15 | 108.2° | 111.0° |
N16 | C17 | H5 | 109.0° | 109.5° |
N16 | C17 | H6 | 109.0° | 109.5° |
N16 | C15 | C14 | 109.2° | 109.5° |
N16 | C15 | H3 | 109.5° | 109.5° |
N16 | C15 | H4 | 109.5° | 109.5° |
C15 | C14 | N13 | 109.3° | 109.4° |
C14 | C15 | H3 | 109.5° | 109.5° |
C14 | C15 | H4 | 109.5° | 109.5° |
C15 | C14 | H19 | 109.5° | 109.5° |
C15 | C14 | H20 | 109.5° | 109.4° |
C14 | N13 | C12 | 113.9° | 120.0° |
N13 | C14 | H19 | 109.5° | 109.5° |
N13 | C14 | H20 | 109.5° | 109.5° |
C14 | N13 | H29 | 123.0° | 120.1° |
N13 | C12 | S22 | 105.1° | 120.0° |
N13 | C12 | N11 | 113.3° | 120.0° |
C12 | N13 | H29 | 123.1° | 120.0° |
C25 | N24 | C04 | 121.5° | 119.6° |
C25 | N24 | C26 | 122.1° | 119.6° |
N24 | C25 | H23 | 109.5° | 109.5° |
N24 | C25 | H24 | 109.4° | 109.5° |
N24 | C25 | H25 | 109.5° | 109.5° |
S22 | C12 | N11 | 108.8° | 120.0° |
C12 | N11 | C10 | 118.4° | 120.0° |
C12 | N11 | H27 | 120.8° | 120.0° |
N11 | C10 | C09 | 115.8° | 109.5° |
N11 | C10 | H1 | 107.9° | 109.5° |
N11 | C10 | H2 | 107.9° | 109.4° |
C10 | N11 | H27 | 120.8° | 120.0° |
C04 | N24 | C26 | 116.5° | 120.8° |
N24 | C04 | N05 | 128.8° | 134.2° |
N24 | C04 | C03 | 119.6° | 119.2° |
N24 | C26 | O29 | 117.3° | 118.9° |
N24 | C26 | N27 | 125.3° | 122.3° |
C04 | N05 | C06 | 101.4° | 107.6° |
N05 | C04 | C03 | 111.6° | 106.6° |
C04 | N05 | H26 | 129.3° | 126.2° |
N05 | C06 | S07 | 119.6° | 125.4° |
N05 | C06 | N23 | 116.3° | 109.3° |
C06 | N05 | H26 | 129.3° | 126.2° |
C10 | C09 | C08 | 117.0° | 109.5° |
C09 | C10 | H1 | 107.9° | 109.5° |
C09 | C10 | H2 | 107.9° | 109.5° |
C10 | C09 | H16 | 107.6° | 109.5° |
C10 | C09 | H17 | 107.6° | 109.5° |
O29 | C26 | N27 | 117.5° | 118.9° |
C04 | C03 | N23 | 105.7° | 107.5° |
C04 | C03 | C02 | 120.9° | 118.4° |
C26 | N27 | C02 | 118.8° | 120.9° |
C26 | N27 | C28 | 117.9° | 119.6° |
C06 | S07 | C08 | 107.7° | 100.0° |
S07 | C06 | N23 | 124.0° | 125.3° |
S07 | C08 | C09 | 115.5° | 109.5° |
S07 | C08 | H14 | 107.9° | 109.5° |
S07 | C08 | H15 | 107.9° | 109.5° |
C06 | N23 | C03 | 105.1° | 109.0° |
C09 | C08 | H14 | 107.9° | 109.4° |
C09 | C08 | H15 | 108.0° | 109.4° |
C08 | C09 | H16 | 107.5° | 109.4° |
C08 | C09 | H17 | 107.6° | 109.5° |
N23 | C03 | C02 | 133.5° | 134.1° |
C03 | C02 | N27 | 119.1° | 118.5° |
C03 | C02 | O01 | 126.7° | 120.7° |
C02 | N27 | C28 | 123.4° | 119.5° |
N27 | C02 | O01 | 114.2° | 120.8° |
N27 | C28 | H11 | 109.5° | 109.4° |
N27 | C28 | H12 | 109.5° | 109.5° |
N27 | C28 | H13 | 109.4° | 109.4° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C15 | H4 | 109.5° | 109.4° |
H5 | C17 | H6 | 109.4° | 109.5° |
H7 | C20 | H8 | 109.5° | 109.5° |
H9 | C21 | H10 | 109.5° | 109.5° |
H11 | C28 | H12 | 109.5° | 109.5° |
H11 | C28 | H13 | 109.5° | 109.5° |
H12 | C28 | H13 | 109.5° | 109.5° |
H14 | C08 | H15 | 109.5° | 109.5° |
H16 | C09 | H17 | 109.4° | 109.4° |
H19 | C14 | H20 | 109.5° | 109.5° |
H21 | C18 | H22 | 109.4° | 109.5° |
H23 | C25 | H24 | 109.5° | 109.4° |
H23 | C25 | H25 | 109.5° | 109.4° |
H24 | C25 | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | C20 | C21 | H7 | 120.4° | 120.0° |
O19 | C20 | C21 | H8 | 120.4° | 119.9° |
O19 | C20 | C21 | N16 | 2.3° | 56.8° |
C20 | O19 | C18 | C17 | 48.2° | 58.6° |
O19 | C20 | H7 | H8 | 118.7° | 120.1° |
O19 | C20 | C21 | H9 | 122.6° | 176.8° |
O19 | C20 | C21 | H10 | 118.0° | 63.1° |
C20 | O19 | C18 | H21 | 72.3° | 61.3° |
C20 | O19 | C18 | H22 | 168.6° | 178.7° |
C21 | C20 | O19 | C18 | 51.6° | 58.6° |
C20 | C21 | N16 | H9 | 120.3° | 120.0° |
C20 | C21 | N16 | H10 | 120.3° | 119.9° |
C20 | C21 | N16 | C17 | 55.3° | 58.5° |
C20 | C21 | N16 | C15 | 171.5° | 177.7° |
C21 | C20 | H7 | H8 | 118.7° | 120.1° |
C20 | C21 | H9 | H10 | 119.0° | 120.1° |
O19 | C18 | C17 | H21 | 120.5° | 119.9° |
O19 | C18 | C17 | H22 | 120.5° | 120.0° |
O19 | C18 | C17 | N16 | 8.7° | 56.9° |
O19 | C18 | C17 | H5 | 111.6° | 63.1° |
O19 | C18 | C17 | H6 | 129.0° | 176.8° |
C18 | O19 | C20 | H7 | 172.0° | 178.6° |
C18 | O19 | C20 | H8 | 68.8° | 61.3° |
O19 | C18 | H21 | H22 | 118.6° | 120.1° |
C21 | N16 | C17 | C18 | 58.9° | 58.6° |
C21 | N16 | C17 | C15 | 115.4° | 123.8° |
C21 | N16 | C15 | C14 | 89.8° | 170.0° |
C21 | N16 | C15 | H3 | 30.2° | 70.0° |
C21 | N16 | C15 | H4 | 150.3° | 50.0° |
C21 | N16 | C17 | H5 | 61.5° | 61.4° |
C21 | N16 | C17 | H6 | 179.2° | 178.6° |
N16 | C21 | C20 | H7 | 118.1° | 176.8° |
N16 | C21 | C20 | H8 | 122.7° | 63.1° |
N16 | C21 | H9 | H10 | 119.0° | 120.0° |
C18 | C17 | N16 | H5 | 120.3° | 120.0° |
C18 | C17 | N16 | H6 | 120.3° | 120.0° |
C18 | C17 | N16 | C15 | 174.2° | 177.6° |
C18 | C17 | H5 | H6 | 119.1° | 120.1° |
C17 | C18 | H21 | H22 | 118.6° | 120.1° |
C17 | N16 | C15 | C14 | 154.5° | 66.4° |
C17 | N16 | C15 | H3 | 85.5° | 53.7° |
C17 | N16 | C15 | H4 | 34.6° | 173.6° |
N16 | C17 | H5 | H6 | 119.1° | 120.0° |
C17 | N16 | C21 | H9 | 175.6° | 178.6° |
C17 | N16 | C21 | H10 | 65.0° | 61.4° |
N16 | C17 | C18 | H21 | 129.1° | 63.0° |
N16 | C17 | C18 | H22 | 111.8° | 176.9° |
N16 | C15 | C14 | H3 | 119.9° | 120.1° |
N16 | C15 | C14 | H4 | 119.9° | 120.0° |
N16 | C15 | C14 | N13 | 50.7° | 180.0° |
N16 | C15 | H3 | H4 | 120.1° | 120.0° |
C15 | N16 | C17 | H5 | 53.9° | 62.4° |
C15 | N16 | C17 | H6 | 65.5° | 57.6° |
C15 | N16 | C21 | H9 | 68.2° | 57.7° |
C15 | N16 | C21 | H10 | 51.1° | 62.4° |
N16 | C15 | C14 | H19 | 69.3° | 60.0° |
N16 | C15 | C14 | H20 | 170.7° | 60.0° |
C15 | C14 | N13 | H19 | 120.0° | 120.0° |
C15 | C14 | N13 | H20 | 120.0° | 120.0° |
C15 | C14 | N13 | C12 | 136.2° | 180.0° |
C14 | C15 | H3 | H4 | 120.1° | 119.9° |
C15 | C14 | H19 | H20 | 120.1° | 120.0° |
C15 | C14 | N13 | H29 | 43.8° | 0.0° |
C14 | N13 | C12 | H29 | 180.0° | 180.0° |
C14 | N13 | C12 | S22 | 39.3° | 0.0° |
C14 | N13 | C12 | N11 | 158.0° | 180.0° |
N13 | C14 | C15 | H3 | 170.6° | 59.9° |
N13 | C14 | C15 | H4 | 69.2° | 60.0° |
N13 | C14 | H19 | H20 | 120.1° | 120.0° |
N13 | C12 | S22 | N11 | 121.6° | 180.0° |
N13 | C12 | N11 | C10 | 101.3° | 180.0° |
C12 | N13 | C14 | H19 | 103.9° | 60.0° |
C12 | N13 | C14 | H20 | 16.2° | 60.1° |
N13 | C12 | N11 | H27 | 78.7° | 0.0° |
C25 | N24 | C04 | C26 | 178.9° | 179.9° |
C25 | N24 | C04 | N05 | 0.3° | 0.0° |
C25 | N24 | C26 | O29 | 0.7° | 0.3° |
C25 | N24 | C04 | C03 | 179.7° | 180.0° |
C25 | N24 | C26 | N27 | 179.6° | 180.0° |
N24 | C25 | H23 | H24 | 120.0° | 120.0° |
N24 | C25 | H23 | H25 | 120.0° | 120.1° |
N24 | C25 | H24 | H25 | 120.0° | 120.1° |
S22 | C12 | N11 | C10 | 142.2° | 0.0° |
S22 | C12 | N11 | H27 | 37.8° | 180.0° |
S22 | C12 | N13 | H29 | 140.6° | 180.0° |
C12 | N11 | C10 | H27 | 180.0° | 179.9° |
C12 | N11 | C10 | C09 | 90.0° | 180.0° |
C12 | N11 | C10 | H1 | 31.0° | 60.0° |
C12 | N11 | C10 | H2 | 149.2° | 60.0° |
N11 | C12 | N13 | H29 | 22.0° | 0.0° |
N11 | C10 | C09 | H1 | 120.9° | 120.0° |
N11 | C10 | C09 | H2 | 120.9° | 119.9° |
N11 | C10 | C09 | C08 | 43.4° | 180.0° |
N11 | C10 | H1 | H2 | 117.2° | 120.0° |
N11 | C10 | C09 | H16 | 77.7° | 60.0° |
N11 | C10 | C09 | H17 | 164.5° | 60.0° |
N24 | C04 | N05 | C03 | 180.0° | 180.0° |
N24 | C04 | N05 | C06 | 179.8° | 180.0° |
C04 | N24 | C26 | O29 | 179.6° | 179.8° |
C04 | N24 | C26 | N27 | 0.8° | 0.1° |
N24 | C04 | C03 | N23 | 179.6° | 180.0° |
N24 | C04 | C03 | C02 | 0.6° | 0.0° |
C04 | N24 | C25 | H23 | 180.0° | 90.0° |
C04 | N24 | C25 | H24 | 60.0° | 150.0° |
C04 | N24 | C25 | H25 | 60.0° | 30.0° |
N24 | C04 | N05 | H26 | 0.2° | 0.1° |
C26 | N24 | C04 | N05 | 179.2° | 180.0° |
N24 | C26 | O29 | N27 | 179.7° | 179.7° |
C26 | N24 | C04 | C03 | 0.8° | 0.1° |
N24 | C26 | N27 | C02 | 0.5° | 0.0° |
N24 | C26 | N27 | C28 | 179.1° | 180.0° |
C26 | N24 | C25 | H23 | 1.1° | 90.0° |
C26 | N24 | C25 | H24 | 118.9° | 30.0° |
C26 | N24 | C25 | H25 | 121.2° | 150.0° |
C04 | N05 | C06 | H26 | 180.0° | 180.0° |
C04 | N05 | C06 | S07 | 178.8° | 180.0° |
C04 | N05 | C06 | N23 | 0.8° | 0.0° |
N05 | C04 | C03 | N23 | 0.4° | 0.0° |
N05 | C04 | C03 | C02 | 179.4° | 179.9° |
C06 | N05 | C04 | C03 | 0.2° | 0.0° |
N05 | C06 | S07 | N23 | 177.8° | 179.9° |
N05 | C06 | S07 | C08 | 103.9° | 180.0° |
N05 | C06 | N23 | C03 | 1.1° | 0.0° |
C10 | C09 | C08 | S07 | 73.1° | 180.0° |
C10 | C09 | C08 | H16 | 121.1° | 120.0° |
C10 | C09 | C08 | H17 | 121.1° | 120.1° |
C09 | C10 | H1 | H2 | 117.1° | 120.0° |
C10 | C09 | C08 | H14 | 166.0° | 60.0° |
C10 | C09 | C08 | H15 | 47.8° | 60.0° |
C10 | C09 | H16 | H17 | 116.6° | 120.0° |
C09 | C10 | N11 | H27 | 90.0° | 0.1° |
O29 | C26 | N27 | C02 | 179.8° | 179.7° |
O29 | C26 | N27 | C28 | 0.5° | 0.3° |
C04 | C03 | N23 | C06 | 0.8° | 0.0° |
C04 | C03 | N23 | C02 | 178.8° | 180.0° |
C04 | C03 | C02 | N27 | 0.4° | 0.1° |
C04 | C03 | C02 | O01 | 179.8° | 180.0° |
C03 | C04 | N05 | H26 | 179.8° | 180.0° |
C26 | N27 | C02 | C03 | 0.3° | 0.1° |
C26 | N27 | C02 | C28 | 179.6° | 180.0° |
C26 | N27 | C02 | O01 | 179.8° | 180.0° |
C26 | N27 | C28 | H11 | 180.0° | 90.0° |
C26 | N27 | C28 | H12 | 60.0° | 150.0° |
C26 | N27 | C28 | H13 | 60.0° | 30.0° |
C06 | S07 | C08 | C09 | 25.4° | 180.0° |
S07 | C06 | N23 | C03 | 178.9° | 180.0° |
C06 | S07 | C08 | H14 | 95.5° | 60.0° |
C06 | S07 | C08 | H15 | 146.3° | 60.0° |
S07 | C06 | N05 | H26 | 1.2° | 0.0° |
C08 | S07 | C06 | N23 | 73.9° | 0.1° |
S07 | C08 | C09 | H14 | 120.9° | 120.0° |
S07 | C08 | C09 | H15 | 120.9° | 120.0° |
S07 | C08 | H14 | H15 | 117.2° | 120.0° |
S07 | C08 | C09 | H16 | 165.8° | 60.0° |
S07 | C08 | C09 | H17 | 48.0° | 60.0° |
C06 | N23 | C03 | C02 | 179.7° | 179.9° |
N23 | C06 | N05 | H26 | 179.1° | 180.0° |
C08 | C09 | C10 | H1 | 164.3° | 60.0° |
C08 | C09 | C10 | H2 | 77.5° | 60.0° |
C09 | C08 | H14 | H15 | 117.2° | 120.0° |
C08 | C09 | H16 | H17 | 116.6° | 120.0° |
N23 | C03 | C02 | N27 | 179.0° | 179.9° |
N23 | C03 | C02 | O01 | 1.5° | 0.1° |
C03 | C02 | N27 | O01 | 179.5° | 179.9° |
C03 | C02 | N27 | C28 | 179.3° | 179.9° |
C02 | N27 | C28 | H11 | 0.4° | 90.1° |
C02 | N27 | C28 | H12 | 120.4° | 30.0° |
C02 | N27 | C28 | H13 | 119.6° | 150.0° |
C28 | N27 | C02 | O01 | 0.2° | 0.0° |
N27 | C28 | H11 | H12 | 120.0° | 120.0° |
N27 | C28 | H11 | H13 | 120.0° | 119.9° |
N27 | C28 | H12 | H13 | 120.0° | 119.9° |
H1 | C10 | C09 | H16 | 43.2° | 60.0° |
H1 | C10 | C09 | H17 | 74.6° | 180.0° |
H1 | C10 | N11 | H27 | 149.0° | 120.0° |
H2 | C10 | C09 | H16 | 161.4° | 180.0° |
H2 | C10 | C09 | H17 | 43.6° | 60.0° |
H2 | C10 | N11 | H27 | 30.9° | 120.0° |
H3 | C15 | C14 | H19 | 50.7° | 60.1° |
H3 | C15 | C14 | H20 | 69.4° | 179.9° |
H4 | C15 | C14 | H19 | 170.8° | 180.0° |
H4 | C15 | C14 | H20 | 50.7° | 60.0° |
H5 | C17 | C18 | H21 | 8.8° | 177.0° |
H5 | C17 | C18 | H22 | 127.9° | 56.9° |
H6 | C17 | C18 | H21 | 110.5° | 57.0° |
H6 | C17 | C18 | H22 | 8.5° | 63.1° |
H7 | C20 | C21 | H9 | 2.2° | 63.2° |
H7 | C20 | C21 | H10 | 121.6° | 56.9° |
H8 | C20 | C21 | H9 | 117.0° | 56.9° |
H8 | C20 | C21 | H10 | 2.4° | 177.0° |
H11 | C28 | H12 | H13 | 120.0° | 120.0° |
H14 | C08 | C09 | H16 | 44.9° | 180.0° |
H14 | C08 | C09 | H17 | 72.8° | 60.0° |
H15 | C08 | C09 | H16 | 73.3° | 60.0° |
H15 | C08 | C09 | H17 | 168.9° | 180.0° |
H19 | C14 | N13 | H29 | 76.1° | 120.1° |
H20 | C14 | N13 | H29 | 163.8° | 119.9° |
H23 | C25 | H24 | H25 | 120.0° | 119.9° |