UXM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
O12 | C10 | doub | 1.21Å | 1.18Å | |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C09 | sing | 1.51Å | 1.53Å | |
N11 | C10 | sing | 1.35Å | 1.45Å | |
C10 | C09 | sing | 1.51Å | 1.53Å | |
C09 | S08 | sing | 1.81Å | 1.82Å | |
S08 | C07 | sing | 1.76Å | 1.81Å | |
N06 | C05 | trip | 1.14Å | 1.13Å | |
C05 | C04 | sing | 1.43Å | 1.53Å | |
C07 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
C07 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
N25 | C24 | sing | 1.47Å | 1.45Å | |
N19 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
C24 | C26 | sing | 1.53Å | 1.45Å | |
C24 | C23 | sing | 1.53Å | 1.45Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
C03 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
C20 | C28 | sing | 1.41Å | 1.39Å | Aromatic |
C20 | N21 | sing | 1.38Å | 1.45Å | |
C23 | C22 | sing | 1.53Å | 1.52Å | |
C27 | N21 | sing | 1.47Å | 1.53Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C22 | N21 | sing | 1.47Å | 1.53Å | |
C28 | C29 | sing | 1.43Å | 1.53Å | |
C29 | N30 | trip | 1.14Å | 1.13Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
N11 | H21 | sing | 0.97Å | 1.00Å | |
N11 | H22 | sing | 0.97Å | 1.00Å | |
N25 | H23 | sing | 1.01Å | 1.00Å | |
N25 | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 119.6° | 120.0° |
C17 | C16 | C15 | 120.1° | 120.0° |
C17 | C16 | H9 | 119.9° | 120.0° |
C16 | C17 | H10 | 120.2° | 120.0° |
C17 | C18 | C13 | 120.2° | 120.0° |
C18 | C17 | H10 | 120.2° | 120.0° |
C17 | C18 | H11 | 119.9° | 120.0° |
C16 | C15 | C14 | 120.3° | 120.0° |
C16 | C15 | H8 | 119.9° | 120.1° |
C15 | C16 | H9 | 119.9° | 120.0° |
C18 | C13 | C14 | 120.2° | 120.0° |
C18 | C13 | C09 | 119.5° | 120.0° |
C13 | C18 | H11 | 119.9° | 120.0° |
O12 | C10 | N11 | 119.2° | 120.0° |
O12 | C10 | C09 | 118.6° | 119.9° |
C15 | C14 | C13 | 119.6° | 120.0° |
C15 | C14 | H7 | 120.2° | 120.0° |
C14 | C15 | H8 | 119.8° | 120.0° |
C14 | C13 | C09 | 120.3° | 120.0° |
C13 | C14 | H7 | 120.2° | 120.0° |
C13 | C09 | C10 | 110.7° | 109.4° |
C13 | C09 | S08 | 108.4° | 109.5° |
C13 | C09 | H6 | 109.7° | 109.5° |
N11 | C10 | C09 | 122.2° | 120.0° |
C10 | N11 | H21 | 120.0° | 120.0° |
C10 | N11 | H22 | 120.0° | 120.0° |
C10 | C09 | S08 | 111.9° | 109.4° |
C10 | C09 | H6 | 109.6° | 109.5° |
C09 | S08 | C07 | 108.8° | 100.0° |
S08 | C09 | H6 | 106.4° | 109.5° |
S08 | C07 | C04 | 118.9° | 119.6° |
S08 | C07 | N19 | 119.4° | 119.6° |
N06 | C05 | C04 | 179.6° | 180.0° |
C05 | C04 | C07 | 119.2° | 120.5° |
C05 | C04 | C03 | 122.7° | 120.4° |
C04 | C07 | N19 | 121.7° | 120.8° |
C07 | C04 | C03 | 118.1° | 119.1° |
C07 | N19 | C20 | 121.6° | 121.8° |
C04 | C03 | C02 | 120.8° | 120.9° |
C04 | C03 | C28 | 119.4° | 118.3° |
N25 | C24 | C26 | 109.0° | 109.5° |
N25 | C24 | C23 | 108.6° | 109.5° |
N25 | C24 | H16 | 108.7° | 109.5° |
C24 | N25 | H23 | 109.5° | 111.0° |
C24 | N25 | H24 | 109.5° | 111.0° |
N19 | C20 | C28 | 120.9° | 120.8° |
N19 | C20 | N21 | 116.7° | 119.5° |
C26 | C24 | C23 | 113.0° | 109.2° |
C24 | C26 | C27 | 115.5° | 109.3° |
C26 | C24 | H16 | 108.7° | 109.6° |
C24 | C26 | H17 | 108.0° | 109.5° |
C24 | C26 | H18 | 108.0° | 109.5° |
C24 | C23 | C22 | 110.9° | 109.3° |
C24 | C23 | H14 | 109.1° | 109.6° |
C24 | C23 | H15 | 109.1° | 109.6° |
C23 | C24 | H16 | 108.7° | 109.5° |
C26 | C27 | N21 | 116.4° | 109.5° |
C27 | C26 | H17 | 108.0° | 109.5° |
C27 | C26 | H18 | 108.0° | 109.5° |
C26 | C27 | H19 | 107.7° | 109.5° |
C26 | C27 | H20 | 107.7° | 109.5° |
C02 | C03 | C28 | 119.8° | 120.8° |
C03 | C02 | C01 | 114.9° | 109.5° |
C03 | C02 | H4 | 108.1° | 109.5° |
C03 | C02 | H5 | 108.1° | 109.4° |
C03 | C28 | C20 | 118.4° | 119.1° |
C03 | C28 | C29 | 119.9° | 120.5° |
C28 | C20 | N21 | 122.4° | 119.7° |
C20 | C28 | C29 | 121.7° | 120.4° |
C20 | N21 | C27 | 116.5° | 111.0° |
C20 | N21 | C22 | 119.2° | 111.1° |
C23 | C22 | N21 | 115.3° | 109.5° |
C23 | C22 | H12 | 108.0° | 109.5° |
C23 | C22 | H13 | 108.0° | 109.5° |
C22 | C23 | H14 | 109.1° | 109.5° |
C22 | C23 | H15 | 109.1° | 109.4° |
C27 | N21 | C22 | 108.9° | 111.2° |
N21 | C27 | H19 | 107.7° | 109.4° |
N21 | C27 | H20 | 107.7° | 109.5° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.5° |
C01 | C02 | H4 | 108.1° | 109.5° |
C01 | C02 | H5 | 108.1° | 109.4° |
N21 | C22 | H12 | 108.0° | 109.4° |
N21 | C22 | H13 | 108.0° | 109.4° |
C28 | C29 | N30 | 179.9° | 180.0° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.4° |
H4 | C02 | H5 | 109.5° | 109.4° |
H12 | C22 | H13 | 109.4° | 109.5° |
H14 | C23 | H15 | 109.5° | 109.4° |
H17 | C26 | H18 | 109.4° | 109.5° |
H19 | C27 | H20 | 109.5° | 109.5° |
H21 | N11 | H22 | 120.0° | 120.0° |
H23 | N25 | H24 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H10 | 180.0° | 179.7° |
C17 | C16 | C15 | H9 | 180.0° | 180.0° |
C16 | C17 | C18 | C13 | 0.1° | 0.6° |
C17 | C16 | C15 | C14 | 0.1° | 0.1° |
C17 | C16 | C15 | H8 | 179.9° | 180.0° |
C16 | C17 | C18 | H11 | 179.9° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.3° |
C17 | C18 | C13 | H11 | 180.0° | 179.4° |
C17 | C18 | C13 | C14 | 0.0° | 0.5° |
C17 | C18 | C13 | C09 | 180.0° | 179.7° |
C18 | C17 | C16 | H9 | 179.8° | 179.8° |
C16 | C15 | C14 | H8 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 0.0° | 0.1° |
C16 | C15 | C14 | H7 | 180.0° | 180.0° |
C15 | C16 | C17 | H10 | 179.8° | 180.0° |
C18 | C13 | C14 | C15 | 0.1° | 0.2° |
C18 | C13 | C14 | C09 | 180.0° | 179.8° |
C18 | C13 | C09 | C10 | 64.2° | 64.6° |
C18 | C13 | C09 | S08 | 58.9° | 55.4° |
C18 | C13 | C09 | H6 | 174.7° | 175.4° |
C18 | C13 | C14 | H7 | 179.9° | 179.7° |
C13 | C18 | C17 | H10 | 179.9° | 179.7° |
O12 | C10 | C09 | C13 | 38.2° | 86.2° |
O12 | C10 | N11 | C09 | 179.9° | 179.8° |
O12 | C10 | C09 | S08 | 159.2° | 153.8° |
O12 | C10 | C09 | H6 | 83.0° | 33.8° |
O12 | C10 | N11 | H21 | 0.0° | 174.2° |
O12 | C10 | N11 | H22 | 180.0° | 5.8° |
C15 | C14 | C13 | H7 | 180.0° | 179.9° |
C15 | C14 | C13 | C09 | 180.0° | 180.0° |
C14 | C15 | C16 | H9 | 179.9° | 179.9° |
C14 | C13 | C09 | C10 | 115.8° | 115.2° |
C14 | C13 | C09 | S08 | 121.1° | 124.9° |
C14 | C13 | C09 | H6 | 5.3° | 4.8° |
C13 | C14 | C15 | H8 | 180.0° | 180.0° |
C14 | C13 | C18 | H11 | 180.0° | 180.0° |
C13 | C09 | C10 | N11 | 142.0° | 93.6° |
C13 | C09 | C10 | S08 | 121.0° | 120.0° |
C13 | C09 | C10 | H6 | 121.1° | 120.0° |
C13 | C09 | S08 | H6 | 117.9° | 120.0° |
C13 | C09 | S08 | C07 | 165.5° | 170.3° |
C09 | C13 | C14 | H7 | 0.1° | 0.1° |
C09 | C13 | C18 | H11 | 0.0° | 0.3° |
N11 | C10 | C09 | S08 | 20.9° | 26.4° |
N11 | C10 | C09 | H6 | 96.9° | 146.4° |
C10 | N11 | H21 | H22 | 179.9° | 180.0° |
C10 | C09 | S08 | H6 | 119.7° | 120.0° |
C10 | C09 | S08 | C07 | 72.1° | 69.8° |
C09 | C10 | N11 | H21 | 179.9° | 5.6° |
C09 | C10 | N11 | H22 | 0.1° | 174.5° |
C09 | S08 | C07 | C04 | 172.7° | 175.5° |
C09 | S08 | C07 | N19 | 7.4° | 4.5° |
S08 | C07 | C04 | C05 | 0.1° | 0.0° |
S08 | C07 | C04 | N19 | 180.0° | 180.0° |
S08 | C07 | C04 | C03 | 179.6° | 180.0° |
S08 | C07 | N19 | C20 | 179.8° | 179.8° |
C07 | S08 | C09 | H6 | 47.6° | 50.3° |
N06 | C05 | C04 | C07 | 5.9° | 106.3° |
N06 | C05 | C04 | C03 | 173.5° | 73.7° |
C05 | C04 | C07 | C03 | 179.5° | 180.0° |
C05 | C04 | C07 | N19 | 179.9° | 180.0° |
C05 | C04 | C03 | C02 | 1.1° | 0.0° |
C05 | C04 | C03 | C28 | 179.9° | 179.8° |
C04 | C07 | N19 | C20 | 0.3° | 0.3° |
C07 | C04 | C03 | C02 | 179.5° | 180.0° |
C07 | C04 | C03 | C28 | 0.6° | 0.3° |
N19 | C07 | C04 | C03 | 0.5° | 0.0° |
C07 | N19 | C20 | C28 | 0.2° | 0.3° |
C07 | N19 | C20 | N21 | 179.3° | 179.8° |
C04 | C03 | C02 | C28 | 178.9° | 179.7° |
C04 | C03 | C28 | C20 | 0.5° | 0.2° |
C04 | C03 | C02 | C01 | 67.0° | 89.7° |
C04 | C03 | C28 | C29 | 179.7° | 179.7° |
C04 | C03 | C02 | H4 | 53.8° | 150.2° |
C04 | C03 | C02 | H5 | 172.2° | 30.3° |
N25 | C24 | C26 | C23 | 120.9° | 119.9° |
N25 | C24 | C26 | H16 | 118.3° | 120.2° |
N25 | C24 | C23 | H16 | 118.1° | 120.1° |
N25 | C24 | C26 | C27 | 128.9° | 177.6° |
N25 | C24 | C23 | C22 | 176.7° | 177.6° |
N25 | C24 | C23 | H14 | 63.1° | 57.6° |
N25 | C24 | C23 | H15 | 56.5° | 62.5° |
N25 | C24 | C26 | H17 | 8.0° | 57.6° |
N25 | C24 | C26 | H18 | 110.2° | 62.5° |
C24 | N25 | H23 | H24 | 120.0° | 124.0° |
N19 | C20 | C28 | C03 | 0.3° | 0.1° |
N19 | C20 | C28 | N21 | 179.1° | 179.9° |
N19 | C20 | N21 | C27 | 16.8° | 68.4° |
N19 | C20 | N21 | C22 | 117.1° | 55.9° |
N19 | C20 | C28 | C29 | 179.9° | 180.0° |
C26 | C24 | C23 | H16 | 120.8° | 120.0° |
C24 | C26 | C27 | H17 | 120.9° | 120.0° |
C24 | C26 | C27 | H18 | 120.9° | 119.9° |
C26 | C24 | C23 | C22 | 55.6° | 57.7° |
C24 | C26 | C27 | N21 | 41.9° | 59.2° |
C26 | C24 | C23 | H14 | 175.8° | 62.3° |
C26 | C24 | C23 | H15 | 64.6° | 177.6° |
C24 | C26 | H17 | H18 | 117.3° | 120.1° |
C24 | C26 | C27 | H19 | 79.1° | 179.2° |
C24 | C26 | C27 | H20 | 163.0° | 60.8° |
C26 | C24 | N25 | H23 | 180.0° | 180.0° |
C26 | C24 | N25 | H24 | 60.0° | 56.0° |
C23 | C24 | C26 | C27 | 8.0° | 57.7° |
C24 | C23 | C22 | H14 | 120.2° | 120.0° |
C24 | C23 | C22 | H15 | 120.2° | 120.0° |
C24 | C23 | C22 | N21 | 56.9° | 59.2° |
C24 | C23 | C22 | H12 | 64.0° | 60.8° |
C24 | C23 | C22 | H13 | 177.7° | 179.2° |
C24 | C23 | H14 | H15 | 119.3° | 120.1° |
C23 | C24 | C26 | H17 | 112.9° | 62.3° |
C23 | C24 | C26 | H18 | 128.9° | 177.6° |
C23 | C24 | N25 | H23 | 56.5° | 60.4° |
C23 | C24 | N25 | H24 | 176.5° | 175.7° |
C26 | C27 | N21 | C20 | 99.0° | 174.1° |
C26 | C27 | N21 | H19 | 121.0° | 120.0° |
C26 | C27 | N21 | H20 | 121.0° | 120.0° |
C26 | C27 | N21 | C22 | 39.3° | 61.7° |
C27 | C26 | C24 | H16 | 112.8° | 62.3° |
C27 | C26 | H17 | H18 | 117.3° | 120.1° |
C26 | C27 | H19 | H20 | 116.8° | 120.0° |
C02 | C03 | C28 | C20 | 179.4° | 180.0° |
C03 | C02 | C01 | H4 | 120.8° | 120.1° |
C03 | C02 | C01 | H5 | 120.8° | 120.0° |
C02 | C03 | C28 | C29 | 0.8° | 0.0° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | H2 | 60.0° | 60.0° |
C03 | C02 | C01 | H3 | 60.0° | 59.9° |
C03 | C02 | H4 | H5 | 117.5° | 120.0° |
C03 | C28 | C20 | C29 | 179.8° | 179.9° |
C03 | C28 | C20 | N21 | 179.4° | 180.0° |
C28 | C03 | C02 | C01 | 114.2° | 90.0° |
C03 | C28 | C29 | N30 | 116.3° | 125.6° |
C28 | C03 | C02 | H4 | 125.0° | 30.0° |
C28 | C03 | C02 | H5 | 6.6° | 150.0° |
C28 | C20 | N21 | C27 | 164.1° | 111.7° |
C28 | C20 | N21 | C22 | 62.0° | 124.0° |
C20 | C28 | C29 | N30 | 64.0° | 54.3° |
C20 | N21 | C22 | C23 | 145.1° | 174.1° |
C20 | N21 | C27 | C22 | 138.3° | 124.2° |
N21 | C20 | C28 | C29 | 0.8° | 0.1° |
C20 | N21 | C22 | H12 | 24.2° | 65.8° |
C20 | N21 | C22 | H13 | 94.0° | 54.1° |
C20 | N21 | C27 | H19 | 140.0° | 54.1° |
C20 | N21 | C27 | H20 | 22.0° | 65.9° |
C23 | C22 | N21 | C27 | 8.1° | 61.7° |
C23 | C22 | N21 | H12 | 120.9° | 120.0° |
C23 | C22 | N21 | H13 | 120.8° | 120.0° |
C23 | C22 | H12 | H13 | 117.4° | 120.1° |
C22 | C23 | H14 | H15 | 119.4° | 120.0° |
C22 | C23 | C24 | H16 | 65.2° | 62.3° |
C27 | N21 | C22 | H12 | 112.8° | 58.3° |
C27 | N21 | C22 | H13 | 129.0° | 178.3° |
N21 | C27 | C26 | H17 | 162.8° | 60.8° |
N21 | C27 | C26 | H18 | 79.0° | 179.1° |
N21 | C27 | H19 | H20 | 116.8° | 120.0° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 119.9° |
C01 | C02 | H4 | H5 | 117.6° | 120.0° |
N21 | C22 | H12 | H13 | 117.3° | 119.9° |
N21 | C22 | C23 | H14 | 177.1° | 60.8° |
N21 | C22 | C23 | H15 | 63.3° | 179.2° |
C22 | N21 | C27 | H19 | 81.7° | 178.3° |
C22 | N21 | C27 | H20 | 160.3° | 58.3° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 59.2° | 59.9° |
H1 | C01 | C02 | H5 | 59.2° | 60.0° |
H2 | C01 | C02 | H4 | 179.2° | 60.1° |
H2 | C01 | C02 | H5 | 60.8° | 180.0° |
H3 | C01 | C02 | H4 | 60.8° | 180.0° |
H3 | C01 | C02 | H5 | 179.2° | 60.1° |
H7 | C14 | C15 | H8 | 0.0° | 0.1° |
H8 | C15 | C16 | H9 | 0.1° | 0.0° |
H9 | C16 | C17 | H10 | 0.2° | 0.0° |
H10 | C17 | C18 | H11 | 0.1° | 0.3° |
H12 | C22 | C23 | H14 | 56.2° | 179.2° |
H12 | C22 | C23 | H15 | 175.8° | 59.2° |
H13 | C22 | C23 | H14 | 62.1° | 59.1° |
H13 | C22 | C23 | H15 | 57.5° | 60.8° |
H14 | C23 | C24 | H16 | 55.0° | 177.7° |
H15 | C23 | C24 | H16 | 174.6° | 57.6° |
H16 | C24 | C26 | H17 | 126.3° | 177.8° |
H16 | C24 | C26 | H18 | 8.1° | 57.7° |
H16 | C24 | N25 | H23 | 61.7° | 59.8° |
H16 | C24 | N25 | H24 | 58.4° | 64.2° |
H17 | C26 | C27 | H19 | 41.8° | 59.2° |
H17 | C26 | C27 | H20 | 76.1° | 179.2° |
H18 | C26 | C27 | H19 | 160.0° | 60.9° |
H18 | C26 | C27 | H20 | 42.1° | 59.1° |