UXP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C06 | sing | 1.53Å | 1.54Å | |
C07 | N08 | sing | 1.47Å | 1.46Å | |
C18 | C16 | sing | 1.53Å | 1.54Å | |
C18 | C17 | sing | 1.53Å | 1.49Å | |
C06 | C05 | sing | 1.53Å | 1.54Å | |
C02 | O01 | sing | 1.43Å | 1.45Å | |
C02 | C03 | sing | 1.53Å | 1.54Å | |
C05 | C04 | sing | 1.53Å | 1.55Å | |
N08 | C03 | sing | 1.47Å | 1.48Å | |
N08 | C09 | sing | 1.38Å | 1.38Å | |
C04 | C03 | sing | 1.53Å | 1.55Å | |
C09 | N10 | sing | 1.33Å | 1.37Å | Aromatic |
C09 | N26 | doub | 1.31Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C16 | C15 | sing | 1.51Å | 1.44Å | |
N10 | C11 | doub | 1.33Å | 1.31Å | Aromatic |
N26 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
C15 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
C15 | N19 | sing | 1.35Å | 1.50Å | Aromatic |
C14 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
N19 | N20 | sing | 1.40Å | 1.24Å | Aromatic |
C11 | N12 | sing | 1.38Å | 1.45Å | |
C11 | C21 | sing | 1.46Å | 1.37Å | Aromatic |
C13 | N20 | doub | 1.31Å | 1.50Å | Aromatic |
C13 | N12 | sing | 1.40Å | 1.29Å | |
C25 | C21 | sing | 1.47Å | 1.46Å | Aromatic |
C25 | N24 | doub | 1.31Å | 1.33Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
N24 | N23 | sing | 1.40Å | 1.40Å | Aromatic |
C22 | N23 | sing | 1.34Å | 1.32Å | Aromatic |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
N12 | H19 | sing | 0.97Å | 1.00Å | |
N19 | H20 | sing | 0.97Å | 1.00Å | |
N23 | H21 | sing | 0.97Å | 1.00Å | |
O01 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C06 | C07 | N08 | 107.1° | 109.5° |
C07 | C06 | C05 | 108.9° | 109.2° |
C07 | C06 | H14 | 109.6° | 109.5° |
C07 | C06 | H15 | 109.6° | 109.5° |
C06 | C07 | H16 | 110.1° | 109.5° |
C06 | C07 | H17 | 110.1° | 109.4° |
C07 | N08 | C03 | 116.5° | 111.2° |
C07 | N08 | C09 | 116.6° | 111.1° |
N08 | C07 | H16 | 110.1° | 109.5° |
N08 | C07 | H17 | 110.1° | 109.4° |
C16 | C18 | C17 | 61.1° | 60.0° |
C18 | C16 | C17 | 57.7° | 60.0° |
C18 | C16 | C15 | 117.3° | 117.5° |
C16 | C18 | H5 | 119.8° | 117.6° |
C16 | C18 | H6 | 119.8° | 117.5° |
C18 | C16 | H18 | 116.0° | 117.5° |
C18 | C17 | C16 | 61.2° | 60.0° |
C18 | C17 | H1 | 119.8° | 117.5° |
C18 | C17 | H2 | 119.8° | 117.5° |
C17 | C18 | H5 | 119.8° | 117.5° |
C17 | C18 | H6 | 119.8° | 117.5° |
C06 | C05 | C04 | 113.4° | 109.2° |
C06 | C05 | H12 | 108.5° | 109.6° |
C06 | C05 | H13 | 108.5° | 109.5° |
C05 | C06 | H14 | 109.6° | 109.5° |
C05 | C06 | H15 | 109.6° | 109.5° |
O01 | C02 | C03 | 107.1° | 109.4° |
O01 | C02 | H7 | 110.1° | 109.4° |
O01 | C02 | H8 | 110.1° | 109.5° |
C02 | O01 | H22 | 109.5° | 114.0° |
C02 | C03 | N08 | 110.8° | 109.5° |
C02 | C03 | C04 | 111.7° | 109.5° |
C03 | C02 | H7 | 110.1° | 109.5° |
C03 | C02 | H8 | 110.1° | 109.5° |
C02 | C03 | H9 | 105.7° | 109.4° |
C05 | C04 | C03 | 119.0° | 109.2° |
C05 | C04 | H10 | 107.1° | 109.5° |
C05 | C04 | H11 | 107.0° | 109.5° |
C04 | C05 | H12 | 108.5° | 109.6° |
C04 | C05 | H13 | 108.4° | 109.5° |
C03 | N08 | C09 | 120.9° | 111.0° |
N08 | C03 | C04 | 116.0° | 109.6° |
N08 | C03 | H9 | 106.3° | 109.5° |
N08 | C09 | N10 | 116.7° | 117.8° |
N08 | C09 | N26 | 121.2° | 117.9° |
C04 | C03 | H9 | 105.5° | 109.4° |
C03 | C04 | H10 | 107.1° | 109.5° |
C03 | C04 | H11 | 107.0° | 109.5° |
N10 | C09 | N26 | 122.1° | 124.3° |
C09 | N10 | C11 | 119.7° | 122.0° |
C09 | N26 | C25 | 118.6° | 120.9° |
C17 | C16 | C15 | 118.1° | 117.5° |
C16 | C17 | H1 | 119.8° | 117.5° |
C16 | C17 | H2 | 119.8° | 117.5° |
C17 | C16 | H18 | 116.0° | 117.5° |
C16 | C15 | C14 | 134.2° | 126.1° |
C16 | C15 | N19 | 117.8° | 126.1° |
C15 | C16 | H18 | 117.9° | 115.6° |
N10 | C11 | N12 | 117.9° | 121.2° |
N10 | C11 | C21 | 124.1° | 117.7° |
N26 | C25 | C21 | 121.6° | 117.7° |
N26 | C25 | N24 | 128.7° | 135.6° |
C14 | C15 | N19 | 108.1° | 107.8° |
C15 | C14 | C13 | 107.2° | 107.9° |
C15 | C14 | H3 | 126.4° | 126.1° |
C15 | N19 | N20 | 110.6° | 108.1° |
C15 | N19 | H20 | 124.7° | 126.0° |
C14 | C13 | N20 | 105.5° | 108.0° |
C14 | C13 | N12 | 129.6° | 125.9° |
C13 | C14 | H3 | 126.4° | 126.0° |
N19 | N20 | C13 | 108.6° | 108.2° |
N20 | N19 | H20 | 124.7° | 125.9° |
N12 | C11 | C21 | 118.0° | 121.2° |
C11 | N12 | C13 | 133.5° | 120.0° |
C11 | N12 | H19 | 113.2° | 120.0° |
C11 | C21 | C25 | 113.9° | 117.4° |
C11 | C21 | C22 | 142.9° | 136.0° |
N20 | C13 | N12 | 124.9° | 126.0° |
C13 | N12 | H19 | 113.2° | 119.9° |
C21 | C25 | N24 | 109.7° | 106.6° |
C25 | C21 | C22 | 103.2° | 106.6° |
C25 | N24 | N23 | 107.2° | 109.1° |
C21 | C22 | N23 | 109.4° | 107.8° |
C21 | C22 | H4 | 125.3° | 126.1° |
N24 | N23 | C22 | 110.5° | 109.9° |
N24 | N23 | H21 | 124.8° | 125.1° |
N23 | C22 | H4 | 125.3° | 126.1° |
C22 | N23 | H21 | 124.8° | 125.0° |
H1 | C17 | H2 | 109.5° | 115.5° |
H5 | C18 | H6 | 109.5° | 115.5° |
H7 | C02 | H8 | 109.4° | 109.5° |
H10 | C04 | H11 | 109.5° | 109.6° |
H12 | C05 | H13 | 109.5° | 109.5° |
H14 | C06 | H15 | 109.5° | 109.5° |
H16 | C07 | H17 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C06 | C07 | N08 | H16 | 119.7° | 120.1° |
C06 | C07 | N08 | H17 | 119.6° | 120.0° |
C07 | C06 | C05 | H14 | 119.9° | 119.9° |
C07 | C06 | C05 | H15 | 119.9° | 119.9° |
C07 | C06 | C05 | C04 | 41.8° | 57.7° |
C06 | C07 | N08 | C03 | 58.0° | 61.8° |
C06 | C07 | N08 | C09 | 95.2° | 174.2° |
C07 | C06 | C05 | H12 | 78.8° | 62.3° |
C07 | C06 | C05 | H13 | 162.3° | 177.6° |
C07 | C06 | H14 | H15 | 120.3° | 120.1° |
C06 | C07 | H16 | H17 | 121.1° | 119.9° |
N08 | C07 | C06 | C05 | 71.3° | 59.2° |
C07 | N08 | C03 | C02 | 113.1° | 178.2° |
C07 | N08 | C03 | C09 | 152.0° | 124.1° |
C07 | N08 | C03 | C04 | 15.6° | 61.7° |
C07 | N08 | C09 | N10 | 26.8° | 117.1° |
C07 | N08 | C09 | N26 | 152.2° | 62.8° |
C07 | N08 | C03 | H9 | 132.5° | 58.3° |
N08 | C07 | C06 | H14 | 168.8° | 179.2° |
N08 | C07 | C06 | H15 | 48.6° | 60.7° |
N08 | C07 | H16 | H17 | 121.1° | 119.9° |
C16 | C18 | C17 | H5 | 109.8° | 107.6° |
C16 | C18 | C17 | H6 | 109.8° | 107.5° |
C18 | C16 | C17 | C15 | 106.1° | 107.5° |
C18 | C16 | C17 | H18 | 105.6° | 107.5° |
C18 | C16 | C15 | H18 | 146.2° | 145.7° |
C18 | C16 | C15 | C14 | 42.4° | 144.9° |
C18 | C16 | C15 | N19 | 136.9° | 35.0° |
C16 | C18 | C17 | H1 | 109.8° | 107.5° |
C16 | C18 | C17 | H2 | 109.8° | 107.5° |
C16 | C18 | H5 | H6 | 144.1° | 145.8° |
C18 | C17 | H1 | H2 | 144.1° | 145.7° |
C17 | C18 | H5 | H6 | 144.1° | 145.6° |
C06 | C05 | C04 | H12 | 120.6° | 120.0° |
C06 | C05 | C04 | H13 | 120.6° | 119.9° |
C06 | C05 | C04 | C03 | 0.4° | 57.7° |
C06 | C05 | C04 | H10 | 121.8° | 177.6° |
C06 | C05 | C04 | H11 | 120.9° | 62.2° |
C06 | C05 | H12 | H13 | 118.3° | 120.2° |
C05 | C06 | H14 | H15 | 120.3° | 120.1° |
C05 | C06 | C07 | H16 | 169.1° | 60.8° |
C05 | C06 | C07 | H17 | 48.4° | 179.2° |
O01 | C02 | C03 | H7 | 119.6° | 119.9° |
O01 | C02 | C03 | H8 | 119.6° | 120.0° |
O01 | C02 | C03 | N08 | 175.6° | 64.3° |
O01 | C02 | C03 | C04 | 53.4° | 55.8° |
O01 | C02 | H7 | H8 | 121.1° | 120.0° |
O01 | C02 | C03 | H9 | 60.9° | 175.7° |
C02 | C03 | C04 | C05 | 142.6° | 179.2° |
C02 | C03 | N08 | C04 | 128.8° | 120.1° |
C02 | C03 | N08 | H9 | 114.3° | 119.9° |
C02 | C03 | N08 | C09 | 94.9° | 54.1° |
C02 | C03 | C04 | H9 | 114.4° | 119.9° |
C03 | C02 | H7 | H8 | 121.1° | 120.1° |
C02 | C03 | C04 | H10 | 21.2° | 60.9° |
C02 | C03 | C04 | H11 | 96.1° | 59.3° |
C03 | C02 | O01 | H22 | 180.0° | 180.0° |
C05 | C04 | C03 | N08 | 14.3° | 59.2° |
C05 | C04 | C03 | H10 | 121.4° | 119.9° |
C05 | C04 | C03 | H11 | 121.3° | 119.9° |
C05 | C04 | C03 | H9 | 103.1° | 60.8° |
C05 | C04 | H10 | H11 | 115.7° | 120.2° |
C04 | C05 | H12 | H13 | 118.2° | 120.1° |
C04 | C05 | C06 | H14 | 161.6° | 177.6° |
C04 | C05 | C06 | H15 | 78.1° | 62.2° |
N08 | C03 | C04 | H9 | 117.3° | 120.0° |
C03 | N08 | C09 | N10 | 125.2° | 118.7° |
C03 | N08 | C09 | N26 | 55.9° | 61.4° |
N08 | C03 | C02 | H7 | 64.8° | 175.8° |
N08 | C03 | C02 | H8 | 55.9° | 55.7° |
N08 | C03 | C04 | H10 | 107.1° | 179.1° |
N08 | C03 | C04 | H11 | 135.6° | 60.8° |
C03 | N08 | C07 | H16 | 177.7° | 58.3° |
C03 | N08 | C07 | H17 | 61.6° | 178.3° |
C09 | N08 | C03 | C04 | 136.3° | 174.1° |
N08 | C09 | N10 | N26 | 179.0° | 179.9° |
N08 | C09 | N10 | C11 | 179.4° | 180.0° |
N08 | C09 | N26 | C25 | 179.3° | 179.9° |
C09 | N08 | C03 | H9 | 19.5° | 65.9° |
C09 | N08 | C07 | H16 | 24.5° | 65.7° |
C09 | N08 | C07 | H17 | 145.2° | 54.2° |
C04 | C03 | C02 | H7 | 66.3° | 64.1° |
C04 | C03 | C02 | H8 | 173.0° | 175.8° |
C03 | C04 | H10 | H11 | 115.7° | 120.1° |
C03 | C04 | C05 | H12 | 120.2° | 62.3° |
C03 | C04 | C05 | H13 | 121.0° | 177.6° |
N10 | C09 | N26 | C25 | 0.4° | 0.0° |
C09 | N10 | C11 | N12 | 179.8° | 180.0° |
C09 | N10 | C11 | C21 | 0.2° | 0.1° |
N26 | C09 | N10 | C11 | 0.4° | 0.1° |
C09 | N26 | C25 | C21 | 0.2° | 0.0° |
C09 | N26 | C25 | N24 | 179.9° | 180.0° |
C17 | C16 | C15 | H18 | 147.7° | 145.7° |
C17 | C16 | C15 | C14 | 23.7° | 146.4° |
C17 | C16 | C15 | N19 | 157.1° | 33.6° |
C16 | C17 | H1 | H2 | 144.1° | 145.6° |
C16 | C15 | C14 | N19 | 179.3° | 179.9° |
C16 | C15 | C14 | C13 | 179.1° | 180.0° |
C16 | C15 | N19 | N20 | 179.7° | 179.8° |
C15 | C16 | C17 | H1 | 3.7° | 0.0° |
C15 | C16 | C17 | H2 | 144.1° | 145.0° |
C16 | C15 | C14 | H3 | 0.9° | 0.2° |
C15 | C16 | C18 | H5 | 2.2° | 145.0° |
C15 | C16 | C18 | H6 | 142.7° | 0.0° |
C16 | C15 | N19 | H20 | 0.3° | 0.0° |
N10 | C11 | N12 | C21 | 179.7° | 179.9° |
N10 | C11 | N12 | C13 | 1.8° | 0.1° |
N10 | C11 | C21 | C25 | 0.7° | 0.1° |
N10 | C11 | C21 | C22 | 179.0° | 179.9° |
N10 | C11 | N12 | H19 | 178.2° | 180.0° |
N26 | C25 | C21 | C11 | 0.8° | 0.0° |
N26 | C25 | C21 | N24 | 179.9° | 180.0° |
N26 | C25 | C21 | C22 | 179.7° | 180.0° |
N26 | C25 | N24 | N23 | 179.7° | 180.0° |
C15 | C14 | C13 | H3 | 180.0° | 179.8° |
C14 | C15 | N19 | N20 | 0.2° | 0.3° |
C15 | C14 | C13 | N20 | 0.6° | 0.2° |
C15 | C14 | C13 | N12 | 178.8° | 179.8° |
C14 | C15 | C16 | H18 | 171.4° | 0.7° |
C14 | C15 | N19 | H20 | 179.8° | 180.0° |
N19 | C15 | C14 | C13 | 0.2° | 0.1° |
C15 | N19 | N20 | H20 | 180.0° | 179.8° |
C15 | N19 | N20 | C13 | 0.6° | 0.4° |
N19 | C15 | C14 | H3 | 179.8° | 179.8° |
N19 | C15 | C16 | H18 | 9.3° | 179.3° |
C14 | C13 | N20 | N19 | 0.7° | 0.3° |
C14 | C13 | N12 | C11 | 16.5° | 0.1° |
C14 | C13 | N20 | N12 | 178.3° | 179.9° |
C14 | C13 | N12 | H19 | 163.6° | 180.0° |
N19 | N20 | C13 | N12 | 179.0° | 179.6° |
C11 | N12 | C13 | N20 | 165.6° | 180.0° |
C11 | N12 | C13 | H19 | 180.0° | 179.9° |
N12 | C11 | C21 | C25 | 179.6° | 179.9° |
N12 | C11 | C21 | C22 | 1.3° | 0.1° |
C21 | C11 | N12 | C13 | 177.9° | 180.0° |
C11 | C21 | C25 | C22 | 178.9° | 180.0° |
C11 | C21 | C25 | N24 | 179.3° | 180.0° |
C11 | C21 | C22 | N23 | 178.6° | 180.0° |
C11 | C21 | C22 | H4 | 1.4° | 0.3° |
C21 | C11 | N12 | H19 | 2.2° | 0.1° |
N20 | C13 | C14 | H3 | 179.5° | 180.0° |
N20 | C13 | N12 | H19 | 14.3° | 0.1° |
C13 | N20 | N19 | H20 | 179.4° | 179.9° |
N12 | C13 | C14 | H3 | 1.3° | 0.0° |
C21 | C25 | N24 | N23 | 0.4° | 0.0° |
C25 | C21 | C22 | N23 | 0.2° | 0.0° |
C25 | C21 | C22 | H4 | 179.8° | 179.7° |
N24 | C25 | C21 | C22 | 0.4° | 0.0° |
C25 | N24 | N23 | C22 | 0.3° | 0.0° |
C25 | N24 | N23 | H21 | 179.7° | 179.8° |
C21 | C22 | N23 | N24 | 0.0° | 0.0° |
C21 | C22 | N23 | H4 | 180.0° | 179.7° |
C21 | C22 | N23 | H21 | 180.0° | 179.8° |
N24 | N23 | C22 | H21 | 180.0° | 179.9° |
N24 | N23 | C22 | H4 | 180.0° | 179.8° |
H1 | C17 | C18 | H5 | 0.0° | 144.9° |
H1 | C17 | C18 | H6 | 140.4° | 0.0° |
H1 | C17 | C16 | H18 | 144.6° | 145.0° |
H2 | C17 | C18 | H5 | 140.5° | 0.1° |
H2 | C17 | C18 | H6 | 0.0° | 145.0° |
H2 | C17 | C16 | H18 | 4.2° | 0.0° |
H4 | C22 | N23 | H21 | 0.0° | 0.1° |
H5 | C18 | C16 | H18 | 144.6° | 0.0° |
H6 | C18 | C16 | H18 | 4.2° | 145.1° |
H7 | C02 | C03 | H9 | 179.5° | 55.8° |
H7 | C02 | O01 | H22 | 60.4° | 60.0° |
H8 | C02 | C03 | H9 | 58.8° | 64.3° |
H8 | C02 | O01 | H22 | 60.4° | 60.0° |
H9 | C03 | C04 | H10 | 135.6° | 59.0° |
H9 | C03 | C04 | H11 | 18.3° | 179.2° |
H10 | C04 | C05 | H12 | 1.2° | 57.6° |
H10 | C04 | C05 | H13 | 117.6° | 62.5° |
H11 | C04 | C05 | H12 | 118.5° | 177.8° |
H11 | C04 | C05 | H13 | 0.3° | 57.7° |
H12 | C05 | C06 | H14 | 41.1° | 57.7° |
H12 | C05 | C06 | H15 | 161.3° | 177.8° |
H13 | C05 | C06 | H14 | 77.8° | 62.5° |
H13 | C05 | C06 | H15 | 42.4° | 57.6° |
H14 | C06 | C07 | H16 | 49.2° | 59.1° |
H14 | C06 | C07 | H17 | 71.5° | 60.9° |
H15 | C06 | C07 | H16 | 71.0° | 179.2° |
H15 | C06 | C07 | H17 | 168.3° | 59.3° |