OH1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | sing | 1.43Å | 1.42Å | |
C04 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
C04 | C03 | doub | 1.35Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.51Å | 1.54Å | |
N05 | C06 | sing | 1.35Å | 1.35Å | Aromatic |
C03 | N20 | sing | 1.34Å | 1.33Å | Aromatic |
C06 | N20 | doub | 1.31Å | 1.34Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.54Å | |
C07 | C08 | sing | 1.53Å | 1.55Å | |
C08 | C09 | sing | 1.53Å | 1.55Å | |
C09 | C10 | sing | 1.53Å | 1.53Å | |
C10 | N11 | sing | 1.47Å | 1.45Å | |
N11 | C12 | sing | 1.35Å | 1.42Å | |
O19 | C12 | doub | 1.22Å | 1.17Å | |
C12 | C13 | sing | 1.48Å | 1.53Å | |
C13 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
O01 | H5 | sing | 0.97Å | 0.95Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
N05 | H9 | sing | 0.97Å | 1.00Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
N11 | H16 | sing | 0.97Å | 1.00Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 113.1° | 109.4° |
C02 | O01 | H5 | 109.5° | 114.0° |
O01 | C02 | H6 | 108.6° | 109.5° |
O01 | C02 | H7 | 108.6° | 109.5° |
N05 | C04 | C03 | 107.6° | 106.9° |
C04 | N05 | C06 | 108.6° | 107.2° |
N05 | C04 | H8 | 126.2° | 126.6° |
C04 | N05 | H9 | 125.7° | 126.4° |
C04 | C03 | C02 | 127.3° | 126.0° |
C04 | C03 | N20 | 106.5° | 108.0° |
C03 | C04 | H8 | 126.2° | 126.6° |
C02 | C03 | N20 | 126.2° | 125.9° |
C03 | C02 | H6 | 108.6° | 109.5° |
C03 | C02 | H7 | 108.6° | 109.5° |
N05 | C06 | N20 | 107.2° | 108.7° |
N05 | C06 | C07 | 126.1° | 125.6° |
C06 | N05 | H9 | 125.7° | 126.4° |
C03 | N20 | C06 | 110.1° | 109.2° |
N20 | C06 | C07 | 126.8° | 125.7° |
C06 | C07 | C08 | 115.6° | 109.5° |
C06 | C07 | H10 | 107.9° | 109.5° |
C06 | C07 | H11 | 107.9° | 109.5° |
C07 | C08 | C09 | 112.7° | 109.5° |
C08 | C07 | H10 | 107.9° | 109.5° |
C08 | C07 | H11 | 107.9° | 109.4° |
C07 | C08 | H12 | 108.7° | 109.4° |
C07 | C08 | H13 | 108.7° | 109.4° |
C08 | C09 | C10 | 112.2° | 109.5° |
C09 | C08 | H12 | 108.7° | 109.5° |
C09 | C08 | H13 | 108.6° | 109.5° |
C08 | C09 | H14 | 108.8° | 109.5° |
C08 | C09 | H15 | 108.8° | 109.5° |
C09 | C10 | N11 | 110.5° | 109.5° |
C09 | C10 | H1 | 109.2° | 109.5° |
C09 | C10 | H2 | 109.2° | 109.5° |
C10 | C09 | H14 | 108.8° | 109.4° |
C10 | C09 | H15 | 108.8° | 109.5° |
C10 | N11 | C12 | 121.2° | 120.0° |
N11 | C10 | H1 | 109.2° | 109.4° |
N11 | C10 | H2 | 109.2° | 109.4° |
C10 | N11 | H16 | 119.4° | 120.0° |
N11 | C12 | O19 | 119.6° | 120.0° |
N11 | C12 | C13 | 120.8° | 120.0° |
C12 | N11 | H16 | 119.4° | 120.0° |
O19 | C12 | C13 | 119.5° | 120.0° |
C12 | C13 | C14 | 120.5° | 120.1° |
C12 | C13 | C18 | 119.4° | 120.2° |
C14 | C13 | C18 | 120.1° | 119.8° |
C13 | C14 | C15 | 120.4° | 119.8° |
C13 | C14 | H17 | 119.8° | 120.1° |
C13 | C18 | C17 | 119.3° | 119.8° |
C13 | C18 | H19 | 120.4° | 120.1° |
C14 | C15 | C16 | 120.2° | 120.1° |
C14 | C15 | H3 | 119.9° | 119.9° |
C15 | C14 | H17 | 119.8° | 120.0° |
C18 | C17 | C16 | 120.6° | 120.2° |
C18 | C17 | H4 | 119.7° | 119.8° |
C17 | C18 | H19 | 120.3° | 120.1° |
C15 | C16 | C17 | 119.4° | 120.3° |
C16 | C15 | H3 | 119.9° | 120.0° |
C15 | C16 | H18 | 120.3° | 119.8° |
C16 | C17 | H4 | 119.7° | 120.0° |
C17 | C16 | H18 | 120.3° | 119.9° |
H1 | C10 | H2 | 109.5° | 109.5° |
H6 | C02 | H7 | 109.4° | 109.5° |
H10 | C07 | H11 | 109.5° | 109.5° |
H12 | C08 | H13 | 109.5° | 109.5° |
H14 | C09 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 10.4° | 0.3° |
O01 | C02 | C03 | H6 | 120.5° | 119.9° |
O01 | C02 | C03 | H7 | 120.6° | 120.0° |
O01 | C02 | C03 | N20 | 168.7° | 180.0° |
O01 | C02 | H6 | H7 | 118.3° | 120.0° |
N05 | C04 | C03 | H8 | 180.0° | 180.0° |
N05 | C04 | C03 | C02 | 178.6° | 180.0° |
C04 | N05 | C06 | H9 | 180.0° | 179.9° |
N05 | C04 | C03 | N20 | 2.2° | 0.2° |
C04 | N05 | C06 | N20 | 1.0° | 0.3° |
C04 | N05 | C06 | C07 | 179.9° | 179.9° |
C04 | C03 | C02 | N20 | 179.1° | 179.7° |
C03 | C04 | N05 | C06 | 2.0° | 0.0° |
C04 | C03 | N20 | C06 | 1.5° | 0.4° |
C04 | C03 | C02 | H6 | 131.0° | 119.7° |
C04 | C03 | C02 | H7 | 110.1° | 120.2° |
C03 | C04 | N05 | H9 | 178.1° | 180.0° |
C02 | C03 | N20 | C06 | 179.2° | 179.8° |
C03 | C02 | O01 | H5 | 180.0° | 180.0° |
C03 | C02 | H6 | H7 | 118.3° | 120.0° |
C02 | C03 | C04 | H8 | 1.5° | 0.0° |
N05 | C06 | N20 | C03 | 0.4° | 0.5° |
N05 | C06 | N20 | C07 | 179.0° | 179.6° |
N05 | C06 | C07 | C08 | 41.5° | 124.9° |
C06 | N05 | C04 | H8 | 178.0° | 180.0° |
N05 | C06 | C07 | H10 | 162.4° | 115.0° |
N05 | C06 | C07 | H11 | 79.4° | 4.9° |
C03 | N20 | C06 | C07 | 178.7° | 179.9° |
N20 | C03 | C02 | H6 | 48.2° | 60.0° |
N20 | C03 | C02 | H7 | 70.7° | 60.1° |
N20 | C03 | C04 | H8 | 177.8° | 179.8° |
N20 | C06 | C07 | C08 | 139.6° | 54.7° |
N20 | C06 | N05 | H9 | 179.0° | 179.8° |
N20 | C06 | C07 | H10 | 18.7° | 65.4° |
N20 | C06 | C07 | H11 | 99.5° | 174.6° |
C06 | C07 | C08 | H10 | 120.9° | 120.0° |
C06 | C07 | C08 | H11 | 120.9° | 120.0° |
C06 | C07 | C08 | C09 | 175.7° | 179.9° |
C07 | C06 | N05 | H9 | 0.0° | 0.1° |
C06 | C07 | H10 | H11 | 117.2° | 120.0° |
C06 | C07 | C08 | H12 | 55.3° | 60.0° |
C06 | C07 | C08 | H13 | 63.8° | 60.0° |
C07 | C08 | C09 | H12 | 120.5° | 120.0° |
C07 | C08 | C09 | H13 | 120.5° | 120.0° |
C07 | C08 | C09 | C10 | 71.3° | 180.0° |
C08 | C07 | H10 | H11 | 117.2° | 120.0° |
C07 | C08 | H12 | H13 | 118.5° | 120.0° |
C07 | C08 | C09 | H14 | 49.1° | 60.0° |
C07 | C08 | C09 | H15 | 168.3° | 60.0° |
C08 | C09 | C10 | H14 | 120.4° | 120.0° |
C08 | C09 | C10 | H15 | 120.4° | 120.1° |
C08 | C09 | C10 | N11 | 68.7° | 180.0° |
C08 | C09 | C10 | H1 | 51.4° | 60.0° |
C08 | C09 | C10 | H2 | 171.1° | 60.1° |
C09 | C08 | C07 | H10 | 63.4° | 59.9° |
C09 | C08 | C07 | H11 | 54.9° | 60.0° |
C09 | C08 | H12 | H13 | 118.5° | 120.0° |
C08 | C09 | H14 | H15 | 118.7° | 120.1° |
C09 | C10 | N11 | H1 | 120.1° | 120.0° |
C09 | C10 | N11 | H2 | 120.2° | 120.0° |
C09 | C10 | N11 | C12 | 114.5° | 180.0° |
C09 | C10 | H1 | H2 | 119.5° | 120.1° |
C10 | C09 | C08 | H12 | 168.2° | 60.0° |
C10 | C09 | C08 | H13 | 49.2° | 60.0° |
C10 | C09 | H14 | H15 | 118.7° | 120.0° |
C09 | C10 | N11 | H16 | 65.5° | 0.0° |
C10 | N11 | C12 | H16 | 180.0° | 180.0° |
C10 | N11 | C12 | O19 | 3.3° | 0.0° |
C10 | N11 | C12 | C13 | 178.4° | 180.0° |
N11 | C10 | H1 | H2 | 119.5° | 120.0° |
N11 | C10 | C09 | H14 | 170.9° | 60.0° |
N11 | C10 | C09 | H15 | 51.7° | 60.0° |
N11 | C12 | O19 | C13 | 175.2° | 179.9° |
N11 | C12 | C13 | C14 | 13.6° | 180.0° |
N11 | C12 | C13 | C18 | 163.8° | 0.3° |
C12 | N11 | C10 | H1 | 5.6° | 60.0° |
C12 | N11 | C10 | H2 | 125.3° | 60.0° |
O19 | C12 | C13 | C14 | 171.3° | 0.1° |
O19 | C12 | C13 | C18 | 11.3° | 179.7° |
O19 | C12 | N11 | H16 | 176.7° | 180.0° |
C12 | C13 | C14 | C18 | 177.4° | 179.7° |
C12 | C13 | C14 | C15 | 177.3° | 179.7° |
C12 | C13 | C18 | C17 | 177.7° | 179.7° |
C13 | C12 | N11 | H16 | 1.6° | 0.0° |
C12 | C13 | C14 | H17 | 2.7° | 0.3° |
C12 | C13 | C18 | H19 | 2.3° | 0.3° |
C13 | C14 | C15 | H17 | 180.0° | 180.0° |
C14 | C13 | C18 | C17 | 0.3° | 0.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.0° |
C13 | C14 | C15 | H3 | 179.7° | 180.0° |
C14 | C13 | C18 | H19 | 179.7° | 180.0° |
C18 | C13 | C14 | C15 | 0.1° | 0.0° |
C13 | C18 | C17 | H19 | 180.0° | 180.0° |
C13 | C18 | C17 | C16 | 0.5° | 0.1° |
C13 | C18 | C17 | H4 | 179.5° | 180.0° |
C18 | C13 | C14 | H17 | 179.9° | 180.0° |
C14 | C15 | C16 | H3 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.0° |
C14 | C15 | C16 | H18 | 179.9° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.1° |
C18 | C17 | C16 | H4 | 180.0° | 179.9° |
C18 | C17 | C16 | H18 | 179.7° | 180.0° |
C15 | C16 | C17 | H18 | 180.0° | 179.9° |
C15 | C16 | C17 | H4 | 179.8° | 180.0° |
C16 | C15 | C14 | H17 | 179.7° | 180.0° |
C17 | C16 | C15 | H3 | 179.9° | 180.0° |
C16 | C17 | C18 | H19 | 179.5° | 179.9° |
H1 | C10 | C09 | H14 | 69.0° | 60.0° |
H1 | C10 | C09 | H15 | 171.8° | 179.9° |
H1 | C10 | N11 | H16 | 174.4° | 120.0° |
H2 | C10 | C09 | H14 | 50.7° | 180.0° |
H2 | C10 | C09 | H15 | 68.5° | 60.0° |
H2 | C10 | N11 | H16 | 54.7° | 120.0° |
H3 | C15 | C14 | H17 | 0.3° | 0.0° |
H3 | C15 | C16 | H18 | 0.1° | 0.0° |
H4 | C17 | C16 | H18 | 0.3° | 0.1° |
H4 | C17 | C18 | H19 | 0.5° | 0.0° |
H5 | O01 | C02 | H6 | 59.4° | 60.0° |
H5 | O01 | C02 | H7 | 59.5° | 60.0° |
H8 | C04 | N05 | H9 | 2.0° | 0.0° |
H10 | C07 | C08 | H12 | 176.2° | 180.0° |
H10 | C07 | C08 | H13 | 57.1° | 60.0° |
H11 | C07 | C08 | H12 | 65.6° | 60.0° |
H11 | C07 | C08 | H13 | 175.3° | NaN° |
H12 | C08 | C09 | H14 | 71.3° | 59.9° |
H12 | C08 | C09 | H15 | 47.8° | 179.9° |
H13 | C08 | C09 | H14 | 169.6° | 180.0° |
H13 | C08 | C09 | H15 | 71.2° | 60.0° |