H2R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N30 | C29 | doub | 1.32Å | 1.33Å | Aromatic |
N30 | C31 | sing | 1.32Å | 1.32Å | Aromatic |
C29 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | N03 | sing | 1.47Å | 1.58Å | |
C26 | C25 | sing | 1.53Å | 1.54Å | |
C28 | N27 | sing | 1.40Å | 1.49Å | |
C28 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
N27 | C02 | sing | 1.35Å | 1.46Å | |
C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
N03 | C02 | sing | 1.35Å | 1.47Å | |
N03 | C04 | sing | 1.47Å | 1.58Å | |
C02 | O01 | doub | 1.22Å | 1.18Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C25 | C06 | sing | 1.53Å | 1.38Å | |
C06 | C05 | sing | 1.53Å | 1.37Å | |
C06 | C07 | sing | 1.53Å | 1.53Å | |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.54Å | |
C08 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | O13 | sing | 1.36Å | 1.41Å | |
O13 | C14 | sing | 1.36Å | 1.40Å | |
C14 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
C14 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
N15 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C20 | sing | 1.51Å | 1.51Å | |
C20 | F23 | sing | 1.40Å | 1.36Å | |
C20 | F21 | sing | 1.40Å | 1.34Å | |
C20 | F22 | sing | 1.40Å | 1.36Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C24 | H2 | sing | 1.08Å | 1.08Å | |
C26 | H3 | sing | 1.09Å | 1.10Å | |
C26 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C31 | H20 | sing | 1.08Å | 1.08Å | |
C32 | H21 | sing | 1.08Å | 1.08Å | |
C33 | H22 | sing | 1.08Å | 1.08Å | |
N27 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | N30 | C31 | 120.0° | 121.7° |
N30 | C29 | C28 | 121.2° | 120.7° |
N30 | C29 | H19 | 119.4° | 119.7° |
N30 | C31 | C32 | 122.3° | 120.9° |
N30 | C31 | H20 | 118.9° | 119.5° |
C29 | C28 | N27 | 119.0° | 120.5° |
C29 | C28 | C33 | 120.4° | 119.0° |
C28 | C29 | H19 | 119.4° | 119.7° |
C31 | C32 | C33 | 119.1° | 119.2° |
C32 | C31 | H20 | 118.9° | 119.6° |
C31 | C32 | H21 | 120.4° | 120.4° |
N03 | C26 | C25 | 112.9° | 108.8° |
C26 | N03 | C02 | 133.0° | 120.6° |
C26 | N03 | C04 | 98.3° | 118.7° |
N03 | C26 | H3 | 108.6° | 109.5° |
N03 | C26 | H4 | 108.6° | 109.6° |
C26 | C25 | C06 | 110.9° | 109.3° |
C25 | C26 | H3 | 108.6° | 109.6° |
C25 | C26 | H4 | 108.6° | 109.6° |
C26 | C25 | H17 | 109.1° | 109.5° |
C26 | C25 | H18 | 109.1° | 109.5° |
N27 | C28 | C33 | 120.4° | 120.5° |
C28 | N27 | C02 | 121.3° | 120.0° |
C28 | N27 | H23 | 119.4° | 120.0° |
C28 | C33 | C32 | 117.0° | 118.4° |
C28 | C33 | H22 | 121.5° | 120.8° |
N27 | C02 | N03 | 118.3° | 120.0° |
N27 | C02 | O01 | 124.0° | 120.0° |
C02 | N27 | H23 | 119.3° | 120.0° |
C33 | C32 | H21 | 120.4° | 120.4° |
C32 | C33 | H22 | 121.5° | 120.8° |
C02 | N03 | C04 | 128.6° | 120.6° |
N03 | C02 | O01 | 117.6° | 120.0° |
N03 | C04 | C05 | 116.9° | 108.8° |
N03 | C04 | H5 | 107.6° | 109.6° |
N03 | C04 | H6 | 107.6° | 109.8° |
C04 | C05 | C06 | 113.3° | 109.3° |
C05 | C04 | H5 | 107.6° | 109.6° |
C05 | C04 | H6 | 107.6° | 109.5° |
C04 | C05 | H7 | 108.5° | 109.5° |
C04 | C05 | H8 | 108.5° | 109.5° |
C25 | C06 | C05 | 114.6° | 109.6° |
C25 | C06 | C07 | 107.8° | 109.5° |
C25 | C06 | H9 | 109.9° | 109.4° |
C06 | C25 | H17 | 109.1° | 109.5° |
C06 | C25 | H18 | 109.1° | 109.5° |
C05 | C06 | C07 | 106.3° | 109.4° |
C06 | C05 | H7 | 108.5° | 109.5° |
C06 | C05 | H8 | 108.5° | 109.5° |
C05 | C06 | H9 | 110.0° | 109.5° |
C06 | C07 | C08 | 111.5° | 109.5° |
C07 | C06 | H9 | 107.9° | 109.4° |
C06 | C07 | H10 | 109.0° | 109.5° |
C06 | C07 | H11 | 108.9° | 109.5° |
C10 | C09 | C08 | 119.4° | 120.1° |
C09 | C10 | C11 | 120.4° | 120.1° |
C09 | C10 | H1 | 119.8° | 119.9° |
C10 | C09 | H12 | 120.3° | 120.0° |
C09 | C08 | C07 | 120.2° | 120.0° |
C09 | C08 | C24 | 120.3° | 120.0° |
C08 | C09 | H12 | 120.3° | 119.9° |
C10 | C11 | C12 | 119.9° | 119.9° |
C11 | C10 | H1 | 119.8° | 120.0° |
C10 | C11 | H13 | 120.1° | 120.0° |
C07 | C08 | C24 | 119.5° | 119.9° |
C08 | C07 | H10 | 108.9° | 109.5° |
C08 | C07 | H11 | 109.0° | 109.5° |
C08 | C24 | C12 | 120.3° | 119.9° |
C08 | C24 | H2 | 119.8° | 120.0° |
C11 | C12 | C24 | 119.8° | 119.9° |
C11 | C12 | O13 | 122.7° | 120.0° |
C12 | C11 | H13 | 120.1° | 120.0° |
C24 | C12 | O13 | 117.4° | 120.1° |
C12 | C24 | H2 | 119.9° | 120.1° |
C12 | O13 | C14 | 114.8° | 118.0° |
O13 | C14 | C19 | 119.8° | 119.8° |
O13 | C14 | N15 | 118.4° | 119.6° |
C19 | C14 | N15 | 121.7° | 120.6° |
C14 | C19 | C18 | 118.5° | 119.2° |
C14 | C19 | H16 | 120.7° | 120.4° |
C14 | N15 | C16 | 121.8° | 121.7° |
C19 | C18 | C17 | 118.0° | 118.4° |
C19 | C18 | H15 | 121.0° | 120.8° |
C18 | C19 | H16 | 120.8° | 120.5° |
N15 | C16 | C17 | 118.8° | 120.8° |
N15 | C16 | H14 | 120.6° | 119.6° |
C18 | C17 | C16 | 121.3° | 119.3° |
C18 | C17 | C20 | 118.8° | 120.3° |
C17 | C18 | H15 | 121.0° | 120.8° |
C16 | C17 | C20 | 119.9° | 120.3° |
C17 | C16 | H14 | 120.6° | 119.6° |
C17 | C20 | F23 | 108.9° | 109.5° |
C17 | C20 | F21 | 110.3° | 109.5° |
C17 | C20 | F22 | 106.8° | 109.5° |
F23 | C20 | F21 | 109.0° | 109.5° |
F23 | C20 | F22 | 111.8° | 109.5° |
F21 | C20 | F22 | 110.0° | 109.5° |
H3 | C26 | H4 | 109.4° | 109.7° |
H5 | C04 | H6 | 109.5° | 109.6° |
H7 | C05 | H8 | 109.5° | 109.5° |
H10 | C07 | H11 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N30 | C29 | C28 | H19 | 180.0° | 179.9° |
C29 | N30 | C31 | C32 | 0.1° | 0.2° |
N30 | C29 | C28 | N27 | 178.4° | 179.9° |
N30 | C29 | C28 | C33 | 2.5° | 0.3° |
C29 | N30 | C31 | H20 | 180.0° | 180.0° |
C31 | N30 | C29 | C28 | 1.4° | 0.1° |
N30 | C31 | C32 | H20 | 180.0° | 179.7° |
N30 | C31 | C32 | C33 | 0.4° | 0.3° |
C31 | N30 | C29 | H19 | 178.6° | 180.0° |
N30 | C31 | C32 | H21 | 179.6° | 179.8° |
C29 | C28 | N27 | C33 | 175.9° | 179.7° |
C29 | C28 | N27 | C02 | 34.2° | 28.1° |
C29 | C28 | C33 | C32 | 2.1° | 0.3° |
C29 | C28 | C33 | H22 | 177.9° | 179.7° |
C29 | C28 | N27 | H23 | 145.8° | 152.0° |
C31 | C32 | C33 | C28 | 0.7° | 0.0° |
C31 | C32 | C33 | H21 | 180.0° | 179.9° |
C31 | C32 | C33 | H22 | 179.3° | 180.0° |
N03 | C26 | C25 | H3 | 120.5° | 119.7° |
N03 | C26 | C25 | H4 | 120.5° | 119.8° |
C26 | N03 | C02 | N27 | 0.1° | 173.0° |
C26 | N03 | C02 | C04 | 179.7° | 180.0° |
C26 | N03 | C02 | O01 | 178.8° | 7.0° |
C26 | N03 | C04 | C05 | 51.9° | 53.6° |
N03 | C26 | C25 | C06 | 63.8° | 54.6° |
N03 | C26 | H3 | H4 | 118.4° | 120.3° |
C26 | N03 | C04 | H5 | 173.0° | 66.2° |
C26 | N03 | C04 | H6 | 69.2° | 173.4° |
N03 | C26 | C25 | H17 | 176.0° | 174.6° |
N03 | C26 | C25 | H18 | 56.5° | 65.3° |
C25 | C26 | N03 | C02 | 123.1° | 126.4° |
C25 | C26 | N03 | C04 | 56.6° | 53.6° |
C26 | C25 | C06 | H17 | 120.2° | 120.0° |
C26 | C25 | C06 | H18 | 120.2° | 120.0° |
C26 | C25 | C06 | C05 | 57.0° | 61.4° |
C26 | C25 | C06 | C07 | 175.0° | 178.6° |
C25 | C26 | H3 | H4 | 118.4° | 120.4° |
C26 | C25 | C06 | H9 | 67.6° | 58.7° |
C26 | C25 | H17 | H18 | 119.4° | 120.1° |
C28 | N27 | C02 | H23 | 180.0° | 180.0° |
N27 | C28 | C33 | C32 | 177.9° | 180.0° |
C28 | N27 | C02 | N03 | 177.7° | 170.8° |
C28 | N27 | C02 | O01 | 3.4° | 9.1° |
N27 | C28 | C29 | H19 | 1.6° | 0.0° |
N27 | C28 | C33 | H22 | 2.1° | 0.0° |
C33 | C28 | N27 | C02 | 149.9° | 151.7° |
C28 | C33 | C32 | H22 | 180.0° | 180.0° |
C33 | C28 | C29 | H19 | 177.5° | 179.8° |
C28 | C33 | C32 | H21 | 179.3° | 180.0° |
C33 | C28 | N27 | H23 | 30.1° | 28.3° |
N27 | C02 | N03 | O01 | 179.0° | 180.0° |
N27 | C02 | N03 | C04 | 179.8° | 7.0° |
C33 | C32 | C31 | H20 | 179.6° | 180.0° |
C02 | N03 | C04 | C05 | 127.9° | 126.4° |
C02 | N03 | C26 | H3 | 116.3° | 6.6° |
C02 | N03 | C26 | H4 | 2.6° | 113.8° |
C02 | N03 | C04 | H5 | 6.8° | 113.8° |
C02 | N03 | C04 | H6 | 111.0° | 6.6° |
N03 | C02 | N27 | H23 | 2.3° | 9.1° |
C04 | N03 | C02 | O01 | 0.8° | 173.0° |
N03 | C04 | C05 | H5 | 121.1° | 119.8° |
N03 | C04 | C05 | H6 | 121.1° | 120.0° |
N03 | C04 | C05 | C06 | 52.1° | 54.6° |
C04 | N03 | C26 | H3 | 63.9° | 173.4° |
C04 | N03 | C26 | H4 | 177.1° | 66.2° |
N03 | C04 | H5 | H6 | 116.6° | 120.5° |
N03 | C04 | C05 | H7 | 68.5° | 65.3° |
N03 | C04 | C05 | H8 | 172.6° | 174.6° |
O01 | C02 | N27 | H23 | 176.6° | 170.9° |
C04 | C05 | C06 | C25 | 51.1° | 61.4° |
C04 | C05 | C06 | H7 | 120.6° | 119.9° |
C04 | C05 | C06 | H8 | 120.6° | 120.0° |
C04 | C05 | C06 | C07 | 170.0° | 178.6° |
C05 | C04 | H5 | H6 | 116.6° | 120.2° |
C04 | C05 | H7 | H8 | 118.3° | 120.1° |
C04 | C05 | C06 | H9 | 73.4° | 58.7° |
C25 | C06 | C05 | C07 | 118.9° | 120.0° |
C25 | C06 | C05 | H9 | 124.5° | 120.0° |
C25 | C06 | C07 | H9 | 118.7° | 119.9° |
C25 | C06 | C07 | C08 | 173.1° | 64.9° |
C06 | C25 | C26 | H3 | 56.8° | 174.4° |
C06 | C25 | C26 | H4 | 175.7° | 65.2° |
C25 | C06 | C05 | H7 | 69.4° | 58.6° |
C25 | C06 | C05 | H8 | 171.7° | 178.7° |
C25 | C06 | C07 | H10 | 52.8° | 55.1° |
C25 | C06 | C07 | H11 | 66.6° | 175.1° |
C06 | C25 | H17 | H18 | 119.3° | 120.0° |
C05 | C06 | C07 | H9 | 118.0° | 120.0° |
C05 | C06 | C07 | C08 | 63.6° | 175.0° |
C06 | C05 | C04 | H5 | 173.2° | 65.2° |
C06 | C05 | C04 | H6 | 69.0° | 174.6° |
C06 | C05 | H7 | H8 | 118.2° | 120.1° |
C05 | C06 | C07 | H10 | 176.1° | 65.0° |
C05 | C06 | C07 | H11 | 56.7° | 55.0° |
C05 | C06 | C25 | H17 | 177.2° | 178.6° |
C05 | C06 | C25 | H18 | 63.3° | 58.6° |
C06 | C07 | C08 | C09 | 87.2° | 89.2° |
C06 | C07 | C08 | H10 | 120.3° | 120.0° |
C06 | C07 | C08 | H11 | 120.3° | 120.0° |
C06 | C07 | C08 | C24 | 94.5° | 90.0° |
C07 | C06 | C05 | H7 | 49.5° | 61.4° |
C07 | C06 | C05 | H8 | 69.4° | 58.6° |
C06 | C07 | H10 | H11 | 119.0° | 120.0° |
C07 | C06 | C25 | H17 | 64.7° | 58.6° |
C07 | C06 | C25 | H18 | 54.8° | 61.4° |
C10 | C09 | C08 | H12 | 180.0° | 179.9° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C10 | C09 | C08 | C07 | 178.5° | 179.7° |
C10 | C09 | C08 | C24 | 0.2° | 0.5° |
C09 | C10 | C11 | C12 | 0.4° | 0.3° |
C09 | C10 | C11 | H13 | 179.7° | 179.7° |
C08 | C09 | C10 | C11 | 0.4° | 0.0° |
C09 | C08 | C07 | C24 | 178.3° | 179.2° |
C09 | C08 | C24 | C12 | 0.9° | 0.8° |
C08 | C09 | C10 | H1 | 179.6° | 179.7° |
C09 | C08 | C24 | H2 | 179.1° | 179.7° |
C09 | C08 | C07 | H10 | 33.1° | 150.8° |
C09 | C08 | C07 | H11 | 152.5° | 30.8° |
C10 | C11 | C12 | H13 | 180.0° | 180.0° |
C10 | C11 | C12 | C24 | 0.3° | 0.0° |
C10 | C11 | C12 | O13 | 179.3° | 179.5° |
C11 | C10 | C09 | H12 | 179.6° | 179.9° |
C07 | C08 | C24 | C12 | 179.1° | 180.0° |
C07 | C08 | C24 | H2 | 0.9° | 0.6° |
C08 | C07 | C06 | H9 | 54.4° | 55.0° |
C08 | C07 | H10 | H11 | 119.1° | 120.0° |
C07 | C08 | C09 | H12 | 1.5° | 0.2° |
C08 | C24 | C12 | C11 | 0.9° | 0.6° |
C08 | C24 | C12 | H2 | 180.0° | 179.4° |
C08 | C24 | C12 | O13 | 178.8° | 180.0° |
C24 | C08 | C07 | H10 | 145.1° | 30.0° |
C24 | C08 | C07 | H11 | 25.8° | 150.0° |
C24 | C08 | C09 | H12 | 179.8° | 179.4° |
C11 | C12 | C24 | O13 | 179.7° | 179.4° |
C11 | C12 | O13 | C14 | 73.4° | 106.1° |
C12 | C11 | C10 | H1 | 179.7° | 180.0° |
C11 | C12 | C24 | H2 | 179.1° | 180.0° |
C24 | C12 | O13 | C14 | 106.9° | 74.5° |
C24 | C12 | C11 | H13 | 179.7° | 180.0° |
C12 | O13 | C14 | C19 | 26.6° | 174.2° |
C12 | O13 | C14 | N15 | 152.7° | 5.5° |
O13 | C12 | C24 | H2 | 1.2° | 0.6° |
O13 | C12 | C11 | H13 | 0.7° | 0.6° |
O13 | C14 | C19 | N15 | 179.2° | 179.7° |
O13 | C14 | C19 | C18 | 178.8° | 180.0° |
O13 | C14 | N15 | C16 | 179.1° | 179.9° |
O13 | C14 | C19 | H16 | 1.2° | 0.4° |
C14 | C19 | C18 | H16 | 180.0° | 179.7° |
C19 | C14 | N15 | C16 | 0.2° | 0.2° |
C14 | C19 | C18 | C17 | 0.1° | 0.0° |
C14 | C19 | C18 | H15 | 179.9° | 180.0° |
N15 | C14 | C19 | C18 | 0.4° | 0.3° |
C14 | N15 | C16 | C17 | 0.5° | 0.0° |
C14 | N15 | C16 | H14 | 179.5° | 179.9° |
N15 | C14 | C19 | H16 | 179.5° | 179.9° |
C19 | C18 | C17 | H15 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 0.5° | 0.2° |
C19 | C18 | C17 | C20 | 179.8° | 180.0° |
N15 | C16 | C17 | C18 | 0.8° | 0.3° |
N15 | C16 | C17 | H14 | 180.0° | 179.9° |
N15 | C16 | C17 | C20 | 180.0° | 180.0° |
C18 | C17 | C16 | C20 | 179.2° | 179.8° |
C18 | C17 | C20 | F23 | 23.2° | 179.7° |
C18 | C17 | C20 | F21 | 142.7° | 60.3° |
C18 | C17 | C20 | F22 | 97.7° | 59.8° |
C18 | C17 | C16 | H14 | 179.2° | 179.8° |
C17 | C18 | C19 | H16 | 179.9° | 179.7° |
C16 | C17 | C20 | F23 | 157.6° | 0.0° |
C16 | C17 | C20 | F21 | 38.0° | 120.0° |
C16 | C17 | C20 | F22 | 81.6° | 120.0° |
C16 | C17 | C18 | H15 | 179.5° | 179.7° |
C17 | C20 | F23 | F21 | 120.4° | 120.0° |
C17 | C20 | F23 | F22 | 117.8° | 120.0° |
C17 | C20 | F21 | F22 | 117.6° | 120.0° |
C20 | C17 | C16 | H14 | 0.0° | 0.1° |
C20 | C17 | C18 | H15 | 0.2° | 0.0° |
F23 | C20 | F21 | F22 | 122.9° | 120.0° |
H1 | C10 | C09 | H12 | 0.4° | 0.3° |
H1 | C10 | C11 | H13 | 0.3° | 0.0° |
H3 | C26 | C25 | H17 | 63.5° | 65.6° |
H3 | C26 | C25 | H18 | 177.0° | 54.4° |
H4 | C26 | C25 | H17 | 55.5° | 54.8° |
H4 | C26 | C25 | H18 | 64.0° | 174.9° |
H5 | C04 | C05 | H7 | 52.6° | 174.8° |
H5 | C04 | C05 | H8 | 66.3° | 54.8° |
H6 | C04 | C05 | H7 | 170.5° | 54.6° |
H6 | C04 | C05 | H8 | 51.6° | 65.4° |
H7 | C05 | C06 | H9 | 166.1° | 178.6° |
H8 | C05 | C06 | H9 | 47.2° | 61.3° |
H9 | C06 | C07 | H10 | 65.9° | 175.0° |
H9 | C06 | C07 | H11 | 174.7° | 65.0° |
H9 | C06 | C25 | H17 | 52.7° | 61.3° |
H9 | C06 | C25 | H18 | 172.2° | 178.7° |
H15 | C18 | C19 | H16 | 0.1° | 0.3° |
H20 | C31 | C32 | H21 | 0.4° | 0.0° |
H21 | C32 | C33 | H22 | 0.7° | 0.0° |