OUM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
C35 | C34 | sing | 1.40Å | 1.40Å | Aromatic |
C36 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
N38 | C37 | trip | 1.14Å | 1.16Å | |
C37 | C34 | sing | 1.43Å | 1.28Å | |
C34 | C33 | doub | 1.40Å | 1.38Å | Aromatic |
C31 | C30 | sing | 1.51Å | 1.51Å | |
C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | O29 | sing | 1.43Å | 1.42Å | |
C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
O29 | C24 | sing | 1.36Å | 1.38Å | |
C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C25 | C27 | sing | 1.51Å | 1.51Å | |
C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | C08 | sing | 1.48Å | 1.49Å | |
C27 | N28 | sing | 1.47Å | 1.47Å | |
C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
N01 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
C10 | C05 | sing | 1.42Å | 1.38Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.35Å | |
C07 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.36Å | 1.38Å | Aromatic |
C04 | C11 | sing | 1.51Å | 1.50Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.08Å | 1.08Å | |
C27 | H11 | sing | 1.09Å | 1.10Å | |
C27 | H12 | sing | 1.09Å | 1.10Å | |
C30 | H13 | sing | 1.09Å | 1.10Å | |
C30 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.08Å | 1.08Å | |
C33 | H16 | sing | 1.08Å | 1.08Å | |
C35 | H17 | sing | 1.08Å | 1.08Å | |
C36 | H18 | sing | 1.08Å | 1.08Å | |
N02 | H19 | sing | 0.97Å | 1.00Å | |
N02 | H20 | sing | 0.97Å | 1.00Å | |
N28 | H21 | sing | 1.01Å | 1.00Å | |
N28 | H22 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C36 | C35 | C34 | 119.6° | 119.9° |
C35 | C36 | C31 | 120.5° | 120.1° |
C36 | C35 | H17 | 120.2° | 120.1° |
C35 | C36 | H18 | 119.8° | 120.0° |
C35 | C34 | C37 | 119.2° | 120.1° |
C35 | C34 | C33 | 120.2° | 119.7° |
C34 | C35 | H17 | 120.2° | 120.1° |
C36 | C31 | C30 | 119.9° | 119.9° |
C36 | C31 | C32 | 119.9° | 120.3° |
C31 | C36 | H18 | 119.8° | 119.9° |
N38 | C37 | C34 | 176.9° | 179.9° |
C37 | C34 | C33 | 120.6° | 120.2° |
C34 | C33 | C32 | 120.1° | 119.8° |
C34 | C33 | H16 | 119.9° | 120.1° |
C30 | C31 | C32 | 120.2° | 119.8° |
C31 | C30 | O29 | 110.0° | 109.4° |
C31 | C30 | H13 | 109.4° | 109.4° |
C31 | C30 | H14 | 109.3° | 109.5° |
C31 | C32 | C33 | 119.6° | 120.2° |
C31 | C32 | H15 | 120.2° | 119.9° |
C30 | O29 | C24 | 122.3° | 117.0° |
O29 | C30 | H13 | 109.3° | 109.4° |
O29 | C30 | H14 | 109.3° | 109.5° |
C33 | C32 | H15 | 120.2° | 119.9° |
C32 | C33 | H16 | 120.0° | 120.1° |
O29 | C24 | C23 | 121.9° | 119.9° |
O29 | C24 | C25 | 118.8° | 119.9° |
C24 | C23 | C22 | 121.5° | 120.1° |
C23 | C24 | C25 | 119.3° | 120.1° |
C24 | C23 | H2 | 119.3° | 120.0° |
C23 | C22 | C21 | 119.0° | 119.9° |
C23 | C22 | H1 | 120.5° | 120.1° |
C22 | C23 | H2 | 119.2° | 119.9° |
C24 | C25 | C27 | 119.9° | 120.0° |
C24 | C25 | C26 | 119.2° | 120.1° |
C22 | C21 | C26 | 119.2° | 119.8° |
C22 | C21 | C08 | 127.5° | 120.1° |
C21 | C22 | H1 | 120.5° | 120.0° |
C27 | C25 | C26 | 120.9° | 119.9° |
C25 | C27 | N28 | 110.8° | 109.5° |
C25 | C27 | H11 | 109.1° | 109.5° |
C25 | C27 | H12 | 109.1° | 109.5° |
C25 | C26 | C21 | 121.8° | 120.0° |
C25 | C26 | H10 | 119.1° | 120.0° |
C26 | C21 | C08 | 113.2° | 120.1° |
C21 | C26 | H10 | 119.1° | 120.0° |
C21 | C08 | C09 | 122.1° | 119.7° |
C21 | C08 | C07 | 118.9° | 119.7° |
N28 | C27 | H11 | 109.2° | 109.4° |
N28 | C27 | H12 | 109.2° | 109.4° |
C27 | N28 | H21 | 109.5° | 111.0° |
C27 | N28 | H22 | 109.5° | 111.0° |
C08 | C09 | C10 | 119.2° | 119.5° |
C09 | C08 | C07 | 118.8° | 120.6° |
C08 | C09 | H6 | 120.4° | 120.2° |
C09 | C10 | N01 | 119.3° | 120.8° |
C09 | C10 | C05 | 121.2° | 119.3° |
C10 | C09 | H6 | 120.4° | 120.2° |
C08 | C07 | C06 | 122.3° | 120.7° |
C08 | C07 | H5 | 118.9° | 119.6° |
C10 | N01 | C02 | 122.0° | 121.3° |
N01 | C10 | C05 | 119.5° | 119.9° |
N01 | C02 | N02 | 118.0° | 119.3° |
N01 | C02 | C03 | 120.3° | 121.5° |
C10 | C05 | C06 | 120.1° | 119.9° |
C10 | C05 | C04 | 120.1° | 119.1° |
N02 | C02 | C03 | 121.6° | 119.2° |
C02 | N02 | H19 | 109.5° | 120.0° |
C02 | N02 | H20 | 109.5° | 120.0° |
C07 | C06 | C05 | 118.3° | 120.0° |
C07 | C06 | H4 | 120.8° | 120.0° |
C06 | C07 | H5 | 118.8° | 119.6° |
C02 | C03 | C04 | 118.7° | 119.9° |
C02 | C03 | H3 | 120.6° | 120.0° |
C06 | C05 | C04 | 119.8° | 121.1° |
C05 | C06 | H4 | 120.9° | 120.0° |
C05 | C04 | C03 | 119.2° | 118.4° |
C05 | C04 | C11 | 118.7° | 120.8° |
C03 | C04 | C11 | 122.1° | 120.8° |
C04 | C03 | H3 | 120.6° | 120.1° |
C04 | C11 | H7 | 109.5° | 109.5° |
C04 | C11 | H8 | 109.4° | 109.4° |
C04 | C11 | H9 | 109.5° | 109.5° |
H7 | C11 | H8 | 109.5° | 109.5° |
H7 | C11 | H9 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.5° | 109.5° |
H11 | C27 | H12 | 109.4° | 109.5° |
H13 | C30 | H14 | 109.4° | 109.5° |
H19 | N02 | H20 | 109.4° | 120.0° |
H21 | N28 | H22 | 109.4° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C36 | C35 | C34 | H17 | 180.0° | 179.5° |
C35 | C36 | C31 | H18 | 180.0° | 179.5° |
C36 | C35 | C34 | C37 | 179.9° | 179.8° |
C36 | C35 | C34 | C33 | 0.3° | 0.2° |
C35 | C36 | C31 | C30 | 179.8° | 179.8° |
C35 | C36 | C31 | C32 | 0.1° | 0.5° |
C34 | C35 | C36 | C31 | 0.1° | 0.5° |
C35 | C34 | C37 | N38 | 64.9° | 154.2° |
C35 | C34 | C37 | C33 | 179.9° | 180.0° |
C35 | C34 | C33 | C32 | 0.2° | 0.0° |
C35 | C34 | C33 | H16 | 179.8° | 180.0° |
C34 | C35 | C36 | H18 | 179.9° | 180.0° |
C36 | C31 | C30 | C32 | 179.7° | 179.6° |
C36 | C31 | C30 | O29 | 135.8° | 90.3° |
C36 | C31 | C32 | C33 | 0.2° | 0.3° |
C36 | C31 | C30 | H13 | 104.1° | 29.6° |
C36 | C31 | C30 | H14 | 15.7° | 149.7° |
C36 | C31 | C32 | H15 | 179.8° | 179.8° |
C31 | C36 | C35 | H17 | 179.9° | 180.0° |
N38 | C37 | C34 | C33 | 115.2° | 25.9° |
C37 | C34 | C33 | C32 | 179.9° | 180.0° |
C37 | C34 | C33 | H16 | 0.0° | 0.1° |
C37 | C34 | C35 | H17 | 0.2° | 0.2° |
C34 | C33 | C32 | C31 | 0.1° | 0.0° |
C34 | C33 | C32 | H16 | 180.0° | 179.9° |
C34 | C33 | C32 | H15 | 179.9° | 179.9° |
C33 | C34 | C35 | H17 | 179.7° | 179.7° |
C31 | C30 | O29 | H13 | 120.1° | 119.9° |
C31 | C30 | O29 | H14 | 120.1° | 120.1° |
C30 | C31 | C32 | C33 | 179.9° | 180.0° |
C31 | C30 | O29 | C24 | 171.5° | 180.0° |
C31 | C30 | H13 | H14 | 119.7° | 120.1° |
C30 | C31 | C32 | H15 | 0.1° | 0.2° |
C30 | C31 | C36 | H18 | 0.2° | 0.3° |
C32 | C31 | C30 | O29 | 44.5° | 90.1° |
C31 | C32 | C33 | H15 | 180.0° | 179.9° |
C32 | C31 | C30 | H13 | 75.6° | 150.0° |
C32 | C31 | C30 | H14 | 164.6° | 29.9° |
C31 | C32 | C33 | H16 | 179.9° | 179.9° |
C32 | C31 | C36 | H18 | 179.9° | 179.9° |
C30 | O29 | C24 | C23 | 49.0° | 0.8° |
C30 | O29 | C24 | C25 | 132.0° | 180.0° |
O29 | C30 | H13 | H14 | 119.7° | 120.0° |
O29 | C24 | C23 | C25 | 179.1° | 179.2° |
O29 | C24 | C23 | C22 | 179.4° | 179.7° |
O29 | C24 | C25 | C27 | 1.1° | 0.7° |
O29 | C24 | C25 | C26 | 179.9° | 180.0° |
O29 | C24 | C23 | H2 | 0.7° | 0.3° |
C24 | O29 | C30 | H13 | 68.4° | 60.0° |
C24 | O29 | C30 | H14 | 51.4° | 60.0° |
C24 | C23 | C22 | H2 | 180.0° | 180.0° |
C24 | C23 | C22 | C21 | 1.0° | 0.0° |
C23 | C24 | C25 | C27 | 179.8° | 180.0° |
C23 | C24 | C25 | C26 | 0.8° | 0.7° |
C24 | C23 | C22 | H1 | 179.0° | 179.7° |
C22 | C23 | C24 | C25 | 0.3° | 0.5° |
C23 | C22 | C21 | H1 | 180.0° | 179.7° |
C23 | C22 | C21 | C26 | 1.6° | 0.3° |
C23 | C22 | C21 | C08 | 178.7° | 179.8° |
C24 | C25 | C27 | C26 | 178.9° | 179.3° |
C24 | C25 | C26 | C21 | 0.1° | 0.5° |
C24 | C25 | C27 | N28 | 128.2° | 80.0° |
C25 | C24 | C23 | H2 | 179.7° | 179.5° |
C24 | C25 | C26 | H10 | 179.9° | 179.9° |
C24 | C25 | C27 | H11 | 111.6° | 160.0° |
C24 | C25 | C27 | H12 | 7.9° | 39.9° |
C22 | C21 | C26 | C25 | 1.1° | 0.0° |
C22 | C21 | C26 | C08 | 177.5° | 180.0° |
C22 | C21 | C08 | C09 | 109.8° | 0.0° |
C22 | C21 | C08 | C07 | 75.0° | 180.0° |
C21 | C22 | C23 | H2 | 179.0° | 180.0° |
C22 | C21 | C26 | H10 | 178.9° | 179.5° |
C27 | C25 | C26 | C21 | 179.1° | 179.8° |
C25 | C27 | N28 | H11 | 120.2° | 120.0° |
C25 | C27 | N28 | H12 | 120.2° | 120.0° |
C27 | C25 | C26 | H10 | 0.9° | 0.7° |
C25 | C27 | H11 | H12 | 119.4° | 120.0° |
C25 | C27 | N28 | H21 | 180.0° | 179.9° |
C25 | C27 | N28 | H22 | 60.0° | 56.0° |
C25 | C26 | C21 | H10 | 180.0° | 179.4° |
C25 | C26 | C21 | C08 | 178.6° | 180.0° |
C26 | C25 | C27 | N28 | 52.9° | 99.3° |
C26 | C25 | C27 | H11 | 67.3° | 20.7° |
C26 | C25 | C27 | H12 | 173.1° | 140.8° |
C26 | C21 | C08 | C09 | 73.0° | 180.0° |
C26 | C21 | C08 | C07 | 102.3° | 0.0° |
C26 | C21 | C22 | H1 | 178.4° | 180.0° |
C21 | C08 | C09 | C07 | 175.3° | 179.9° |
C21 | C08 | C09 | C10 | 176.9° | 180.0° |
C21 | C08 | C07 | C06 | 175.4° | 180.0° |
C08 | C21 | C22 | H1 | 1.3° | 0.1° |
C21 | C08 | C07 | H5 | 4.6° | 0.0° |
C21 | C08 | C09 | H6 | 3.1° | 0.0° |
C08 | C21 | C26 | H10 | 1.4° | 0.5° |
N28 | C27 | H11 | H12 | 119.4° | 120.0° |
C27 | N28 | H21 | H22 | 120.0° | 123.9° |
C08 | C09 | C10 | H6 | 180.0° | 180.0° |
C08 | C09 | C10 | N01 | 178.7° | 179.7° |
C08 | C09 | C10 | C05 | 1.7° | 0.0° |
C09 | C08 | C07 | C06 | 0.0° | 0.1° |
C09 | C08 | C07 | H5 | 180.0° | 180.0° |
C10 | C09 | C08 | C07 | 1.6° | 0.1° |
C09 | C10 | N01 | C05 | 179.6° | 179.7° |
C09 | C10 | N01 | C02 | 179.6° | 179.7° |
C09 | C10 | C05 | C06 | 0.1° | 0.0° |
C09 | C10 | C05 | C04 | 179.4° | 180.0° |
C08 | C07 | C06 | H5 | 180.0° | 180.0° |
C08 | C07 | C06 | C05 | 1.6° | 0.1° |
C08 | C07 | C06 | H4 | 178.4° | 179.9° |
C07 | C08 | C09 | H6 | 178.4° | 180.0° |
C10 | N01 | C02 | N02 | 179.5° | 179.7° |
C10 | N01 | C02 | C03 | 1.7° | 0.0° |
N01 | C10 | C05 | C06 | 179.8° | 179.7° |
N01 | C10 | C05 | C04 | 0.2° | 0.3° |
N01 | C10 | C09 | H6 | 1.3° | 0.3° |
C02 | N01 | C10 | C05 | 0.8° | 0.0° |
N01 | C02 | N02 | C03 | 178.8° | 179.7° |
N01 | C02 | C03 | C04 | 1.7° | 0.3° |
N01 | C02 | C03 | H3 | 178.3° | 180.0° |
N01 | C02 | N02 | H19 | 0.0° | 179.8° |
N01 | C02 | N02 | H20 | 120.0° | 0.4° |
C10 | C05 | C06 | C07 | 1.5° | 0.0° |
C10 | C05 | C06 | C04 | 179.6° | 180.0° |
C10 | C05 | C04 | C03 | 0.2° | 0.6° |
C10 | C05 | C04 | C11 | 178.9° | 180.0° |
C10 | C05 | C06 | H4 | 178.5° | 179.9° |
C05 | C10 | C09 | H6 | 178.3° | 180.0° |
N02 | C02 | C03 | C04 | 179.6° | 180.0° |
N02 | C02 | C03 | H3 | 0.4° | 0.4° |
C02 | N02 | H19 | H20 | 120.0° | 179.9° |
C07 | C06 | C05 | H4 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 178.9° | 180.0° |
C02 | C03 | C04 | C05 | 0.7° | 0.6° |
C02 | C03 | C04 | H3 | 180.0° | 179.6° |
C02 | C03 | C04 | C11 | 179.8° | 180.0° |
C03 | C02 | N02 | H19 | 178.7° | 0.1° |
C03 | C02 | N02 | H20 | 58.8° | 180.0° |
C06 | C05 | C04 | C03 | 179.8° | 179.4° |
C06 | C05 | C04 | C11 | 0.6° | 0.0° |
C05 | C06 | C07 | H5 | 178.4° | 180.0° |
C05 | C04 | C03 | C11 | 179.1° | 179.4° |
C05 | C04 | C03 | H3 | 179.3° | 179.7° |
C04 | C05 | C06 | H4 | 1.1° | 0.0° |
C05 | C04 | C11 | H7 | 90.4° | 89.4° |
C05 | C04 | C11 | H8 | 149.6° | 30.6° |
C05 | C04 | C11 | H9 | 29.6° | 150.6° |
C03 | C04 | C11 | H7 | 90.5° | 90.0° |
C03 | C04 | C11 | H8 | 29.5° | 150.0° |
C03 | C04 | C11 | H9 | 149.5° | 30.1° |
C11 | C04 | C03 | H3 | 0.2° | 0.3° |
C04 | C11 | H7 | H8 | 120.0° | 120.0° |
C04 | C11 | H7 | H9 | 120.0° | 120.0° |
C04 | C11 | H8 | H9 | 120.0° | 120.0° |
H1 | C22 | C23 | H2 | 1.0° | 0.3° |
H4 | C06 | C07 | H5 | 1.6° | 0.1° |
H7 | C11 | H8 | H9 | 120.0° | 120.0° |
H11 | C27 | N28 | H21 | 59.8° | 60.0° |
H11 | C27 | N28 | H22 | 179.7° | 176.1° |
H12 | C27 | N28 | H21 | 59.8° | 60.0° |
H12 | C27 | N28 | H22 | 60.2° | 63.9° |
H15 | C32 | C33 | H16 | 0.1° | 0.0° |
H17 | C35 | C36 | H18 | 0.1° | 0.4° |