5NM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.53Å | 1.52Å | |
O17 | C01 | doub | 1.22Å | 1.22Å | |
C15 | C13 | sing | 1.53Å | 1.52Å | |
C29 | S12 | sing | 1.81Å | 1.79Å | |
C01 | N03 | sing | 1.35Å | 1.45Å | |
C01 | N02 | sing | 1.35Å | 1.44Å | |
C13 | N03 | sing | 1.46Å | 1.44Å | |
C27 | S12 | sing | 1.81Å | 1.79Å | |
C27 | C26 | sing | 1.53Å | 1.54Å | |
C10 | N02 | sing | 1.47Å | 1.44Å | |
C10 | C04 | sing | 1.51Å | 1.53Å | |
C25 | C26 | sing | 1.53Å | 1.54Å | |
C25 | N08 | sing | 1.47Å | 1.45Å | |
N03 | C07 | sing | 1.39Å | 1.45Å | |
N02 | C06 | sing | 1.39Å | 1.45Å | |
S12 | O20 | doub | 1.42Å | 1.44Å | |
S12 | O19 | doub | 1.42Å | 1.44Å | |
C04 | N08 | sing | 1.36Å | 1.38Å | Aromatic |
C04 | N05 | doub | 1.30Å | 1.37Å | Aromatic |
N08 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
C07 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
C07 | C22 | sing | 1.39Å | 1.50Å | Aromatic |
C06 | C24 | sing | 1.38Å | 1.54Å | Aromatic |
N05 | C09 | sing | 1.36Å | 1.36Å | Aromatic |
C11 | C18 | doub | 1.39Å | 1.57Å | Aromatic |
C11 | C09 | sing | 1.41Å | 1.40Å | Aromatic |
C22 | C31 | doub | 1.38Å | 1.52Å | Aromatic |
C18 | C28 | sing | 1.38Å | 1.50Å | Aromatic |
C09 | C16 | doub | 1.40Å | 1.56Å | Aromatic |
C24 | N21 | doub | 1.32Å | 1.48Å | Aromatic |
C31 | N21 | sing | 1.32Å | 1.48Å | Aromatic |
C28 | C23 | doub | 1.39Å | 1.48Å | Aromatic |
C16 | C23 | sing | 1.38Å | 1.50Å | Aromatic |
C23 | BR3 | sing | 1.89Å | 1.91Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C14 | C13 | 59.9° | 60.0° |
C14 | C15 | C13 | 59.9° | 60.0° |
C14 | C15 | H4 | 120.0° | 117.5° |
C14 | C15 | H5 | 120.0° | 117.5° |
C15 | C14 | H11 | 120.0° | 117.5° |
C15 | C14 | H12 | 120.0° | 117.5° |
C14 | C13 | C15 | 60.1° | 60.0° |
C14 | C13 | N03 | 118.2° | 117.5° |
C14 | C13 | H3 | 115.8° | 117.5° |
C13 | C14 | H11 | 120.0° | 117.5° |
C13 | C14 | H12 | 120.0° | 117.5° |
O17 | C01 | N03 | 127.5° | 125.1° |
O17 | C01 | N02 | 124.8° | 125.2° |
C15 | C13 | N03 | 117.0° | 117.5° |
C15 | C13 | H3 | 115.8° | 117.5° |
C13 | C15 | H4 | 120.0° | 117.5° |
C13 | C15 | H5 | 120.0° | 117.5° |
C29 | S12 | C27 | 108.8° | 101.9° |
C29 | S12 | O20 | 112.2° | 108.6° |
C29 | S12 | O19 | 111.6° | 108.6° |
S12 | C29 | H19 | 109.5° | 109.5° |
S12 | C29 | H20 | 109.5° | 109.5° |
S12 | C29 | H21 | 109.5° | 109.5° |
N03 | C01 | N02 | 107.7° | 109.7° |
C01 | N03 | C13 | 128.2° | 125.8° |
C01 | N03 | C07 | 107.8° | 108.4° |
C01 | N02 | C10 | 125.9° | 125.9° |
C01 | N02 | C06 | 108.5° | 108.3° |
C13 | N03 | C07 | 124.0° | 125.8° |
N03 | C13 | H3 | 117.4° | 115.6° |
S12 | C27 | C26 | 109.5° | 109.5° |
C27 | S12 | O20 | 111.1° | 108.5° |
C27 | S12 | O19 | 110.8° | 108.6° |
S12 | C27 | H17 | 109.5° | 109.5° |
S12 | C27 | H18 | 109.5° | 109.4° |
C27 | C26 | C25 | 107.6° | 109.5° |
C27 | C26 | H8 | 109.9° | 109.5° |
C27 | C26 | H9 | 110.0° | 109.5° |
C26 | C27 | H17 | 109.5° | 109.5° |
C26 | C27 | H18 | 109.5° | 109.5° |
N02 | C10 | C04 | 106.0° | 109.5° |
C10 | N02 | C06 | 125.5° | 125.9° |
N02 | C10 | H1 | 110.3° | 109.4° |
N02 | C10 | H2 | 110.3° | 109.5° |
C10 | C04 | N08 | 124.5° | 125.0° |
C10 | C04 | N05 | 126.8° | 125.0° |
C04 | C10 | H1 | 110.3° | 109.5° |
C04 | C10 | H2 | 110.3° | 109.5° |
C26 | C25 | N08 | 112.5° | 109.5° |
C25 | C26 | H8 | 110.0° | 109.5° |
C25 | C26 | H9 | 110.0° | 109.4° |
C26 | C25 | H15 | 108.7° | 109.4° |
C26 | C25 | H16 | 108.7° | 109.5° |
C25 | N08 | C04 | 125.3° | 126.4° |
C25 | N08 | C11 | 127.3° | 126.3° |
N08 | C25 | H15 | 108.7° | 109.4° |
N08 | C25 | H16 | 108.7° | 109.5° |
N03 | C07 | C06 | 108.3° | 107.0° |
N03 | C07 | C22 | 131.7° | 134.5° |
N02 | C06 | C07 | 107.7° | 106.7° |
N02 | C06 | C24 | 131.8° | 134.2° |
O20 | S12 | O19 | 102.2° | 119.2° |
N08 | C04 | N05 | 108.7° | 110.1° |
C04 | N08 | C11 | 107.4° | 107.3° |
C04 | N05 | C09 | 107.9° | 109.6° |
N08 | C11 | C18 | 130.9° | 134.1° |
N08 | C11 | C09 | 108.0° | 106.0° |
C06 | C07 | C22 | 120.0° | 118.5° |
C07 | C06 | C24 | 120.5° | 119.1° |
C07 | C22 | C31 | 119.9° | 118.8° |
C07 | C22 | H6 | 120.0° | 120.6° |
C06 | C24 | N21 | 119.9° | 120.3° |
C06 | C24 | H7 | 120.1° | 119.9° |
N05 | C09 | C11 | 107.9° | 107.0° |
N05 | C09 | C16 | 131.9° | 133.5° |
C18 | C11 | C09 | 121.1° | 119.9° |
C11 | C18 | C28 | 119.2° | 119.8° |
C11 | C18 | H14 | 120.4° | 120.1° |
C11 | C09 | C16 | 120.2° | 119.5° |
C22 | C31 | N21 | 119.8° | 121.0° |
C31 | C22 | H6 | 120.0° | 120.6° |
C22 | C31 | H22 | 120.1° | 119.5° |
C18 | C28 | C23 | 119.6° | 120.5° |
C18 | C28 | H10 | 120.2° | 119.7° |
C28 | C18 | H14 | 120.4° | 120.1° |
C09 | C16 | C23 | 119.3° | 119.7° |
C09 | C16 | H13 | 120.3° | 120.1° |
C24 | N21 | C31 | 119.8° | 122.2° |
N21 | C24 | H7 | 120.0° | 119.8° |
N21 | C31 | H22 | 120.1° | 119.5° |
C28 | C23 | C16 | 120.7° | 120.5° |
C28 | C23 | BR3 | 120.2° | 119.8° |
C23 | C28 | H10 | 120.2° | 119.8° |
C16 | C23 | BR3 | 119.2° | 119.7° |
C23 | C16 | H13 | 120.3° | 120.1° |
H1 | C10 | H2 | 109.5° | 109.5° |
H4 | C15 | H5 | 109.5° | 115.5° |
H8 | C26 | H9 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 115.6° |
H15 | C25 | H16 | 109.5° | 109.5° |
H17 | C27 | H18 | 109.5° | 109.4° |
H19 | C29 | H20 | 109.4° | 109.4° |
H19 | C29 | H21 | 109.5° | 109.4° |
H20 | C29 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C14 | C13 | H11 | 109.5° | 107.5° |
C15 | C14 | C13 | H12 | 109.5° | 107.5° |
C14 | C15 | C13 | H4 | 109.4° | 107.5° |
C14 | C15 | C13 | H5 | 109.4° | 107.6° |
C15 | C14 | C13 | N03 | 106.7° | 107.5° |
C15 | C14 | C13 | H3 | 106.2° | 107.5° |
C14 | C15 | H4 | H5 | 144.8° | 145.7° |
C15 | C14 | H11 | H12 | 144.8° | 145.7° |
C14 | C13 | N03 | C01 | 29.7° | 8.7° |
C14 | C13 | N03 | H3 | 146.6° | 145.7° |
C14 | C13 | N03 | C07 | 150.5° | 171.2° |
C13 | C14 | H11 | H12 | 144.7° | 145.7° |
O17 | C01 | N03 | N02 | 179.9° | 180.0° |
O17 | C01 | N03 | C13 | 0.2° | 0.0° |
O17 | C01 | N02 | C10 | 0.1° | 0.0° |
O17 | C01 | N03 | C07 | 179.7° | 180.0° |
O17 | C01 | N02 | C06 | 179.6° | 180.0° |
C15 | C13 | N03 | C01 | 39.1° | 59.9° |
C15 | C13 | N03 | H3 | 144.5° | 145.7° |
C15 | C13 | N03 | C07 | 140.7° | 120.1° |
C13 | C15 | H4 | H5 | 144.8° | 145.6° |
C29 | S12 | C27 | O20 | 124.0° | 114.5° |
C29 | S12 | C27 | O19 | 123.1° | 114.5° |
C29 | S12 | C27 | C26 | 177.4° | 180.0° |
C29 | S12 | O20 | O19 | 119.7° | 125.0° |
C29 | S12 | C27 | H17 | 57.4° | 60.0° |
C29 | S12 | C27 | H18 | 62.6° | 60.0° |
S12 | C29 | H19 | H20 | 120.0° | 120.0° |
S12 | C29 | H19 | H21 | 120.0° | 120.0° |
S12 | C29 | H20 | H21 | 120.0° | 120.1° |
C01 | N03 | C13 | C07 | 179.8° | 180.0° |
N03 | C01 | N02 | C10 | 179.9° | 180.0° |
N03 | C01 | N02 | C06 | 0.4° | 0.0° |
C01 | N03 | C07 | C06 | 0.2° | 0.0° |
C01 | N03 | C07 | C22 | 179.5° | 180.0° |
C01 | N03 | C13 | H3 | 176.3° | 154.4° |
N02 | C01 | N03 | C13 | 179.8° | 180.0° |
C01 | N02 | C10 | C06 | 179.4° | 180.0° |
C01 | N02 | C10 | C04 | 115.6° | 95.6° |
N02 | C01 | N03 | C07 | 0.4° | 0.0° |
C01 | N02 | C06 | C07 | 0.3° | 0.0° |
C01 | N02 | C06 | C24 | 179.9° | 180.0° |
C01 | N02 | C10 | H1 | 125.0° | 24.4° |
C01 | N02 | C10 | H2 | 3.9° | 144.4° |
C13 | N03 | C07 | C06 | 180.0° | 180.0° |
C13 | N03 | C07 | C22 | 0.6° | 0.0° |
N03 | C13 | C15 | H4 | 0.8° | 145.0° |
N03 | C13 | C15 | H5 | 141.9° | 0.1° |
N03 | C13 | C14 | H11 | 143.9° | 0.0° |
N03 | C13 | C14 | H12 | 2.8° | 145.0° |
S12 | C27 | C26 | H17 | 120.0° | 120.0° |
S12 | C27 | C26 | H18 | 120.0° | 120.0° |
S12 | C27 | C26 | C25 | 177.8° | 180.0° |
C27 | S12 | O20 | O19 | 118.2° | 124.9° |
S12 | C27 | C26 | H8 | 58.1° | 60.0° |
S12 | C27 | C26 | H9 | 62.5° | 60.1° |
S12 | C27 | H17 | H18 | 120.0° | 120.0° |
C27 | S12 | C29 | H19 | 180.0° | 60.0° |
C27 | S12 | C29 | H20 | 60.0° | 60.0° |
C27 | S12 | C29 | H21 | 60.0° | 180.0° |
C27 | C26 | C25 | H8 | 119.7° | 120.1° |
C27 | C26 | C25 | H9 | 119.7° | 119.9° |
C27 | C26 | C25 | N08 | 163.4° | 180.0° |
C26 | C27 | S12 | O20 | 53.4° | 65.5° |
C26 | C27 | S12 | O19 | 59.5° | 65.5° |
C27 | C26 | H8 | H9 | 120.9° | 120.0° |
C27 | C26 | C25 | H15 | 76.1° | 60.1° |
C27 | C26 | C25 | H16 | 43.0° | 60.0° |
C26 | C27 | H17 | H18 | 120.0° | 120.0° |
N02 | C10 | C04 | H1 | 119.4° | 120.0° |
N02 | C10 | C04 | H2 | 119.4° | 120.0° |
N02 | C10 | C04 | N08 | 71.9° | 96.1° |
N02 | C10 | C04 | N05 | 107.5° | 83.9° |
C10 | N02 | C06 | C07 | 179.8° | 180.0° |
C10 | N02 | C06 | C24 | 0.4° | 0.0° |
N02 | C10 | H1 | H2 | 121.7° | 120.0° |
C10 | C04 | N08 | C25 | 1.4° | 0.0° |
C04 | C10 | N02 | C06 | 63.8° | 84.5° |
C10 | C04 | N08 | N05 | 179.5° | 179.9° |
C10 | C04 | N08 | C11 | 179.6° | 179.9° |
C10 | C04 | N05 | C09 | 179.7° | 179.9° |
C04 | C10 | H1 | H2 | 121.6° | 120.1° |
C26 | C25 | N08 | H15 | 120.5° | 119.9° |
C26 | C25 | N08 | H16 | 120.5° | 120.0° |
C26 | C25 | N08 | C04 | 111.4° | 95.1° |
C26 | C25 | N08 | C11 | 69.8° | 85.0° |
C25 | C26 | H8 | H9 | 120.9° | 120.0° |
C26 | C25 | H15 | H16 | 118.6° | 120.1° |
C25 | C26 | C27 | H17 | 62.2° | 59.9° |
C25 | C26 | C27 | H18 | 57.8° | 60.0° |
C25 | N08 | C04 | C11 | 179.1° | 180.0° |
C25 | N08 | C04 | N05 | 179.2° | 179.9° |
C25 | N08 | C11 | C18 | 0.2° | 0.1° |
C25 | N08 | C11 | C09 | 179.0° | 180.0° |
N08 | C25 | C26 | H8 | 43.7° | 59.9° |
N08 | C25 | C26 | H9 | 76.8° | 60.1° |
N08 | C25 | H15 | H16 | 118.6° | 120.0° |
N03 | C07 | C06 | N02 | 0.1° | 0.0° |
N03 | C07 | C06 | C22 | 179.4° | 180.0° |
N03 | C07 | C06 | C24 | 179.9° | 180.0° |
N03 | C07 | C22 | C31 | 179.7° | 179.9° |
C07 | N03 | C13 | H3 | 3.9° | 25.6° |
N03 | C07 | C22 | H6 | 0.3° | 0.2° |
N02 | C06 | C07 | C24 | 179.8° | 180.0° |
N02 | C06 | C07 | C22 | 179.3° | 180.0° |
N02 | C06 | C24 | N21 | 179.4° | 179.7° |
C06 | N02 | C10 | H1 | 55.6° | 155.5° |
C06 | N02 | C10 | H2 | 176.7° | 35.6° |
N02 | C06 | C24 | H7 | 0.7° | 0.3° |
O20 | S12 | C27 | H17 | 66.6° | 54.5° |
O20 | S12 | C27 | H18 | 173.4° | 174.5° |
O20 | S12 | C29 | H19 | 56.6° | 54.5° |
O20 | S12 | C29 | H20 | 176.6° | 174.5° |
O20 | S12 | C29 | H21 | 63.4° | 65.5° |
O19 | S12 | C27 | H17 | 179.5° | 174.5° |
O19 | S12 | C27 | H18 | 60.5° | 54.5° |
O19 | S12 | C29 | H19 | 57.4° | 174.5° |
O19 | S12 | C29 | H20 | 62.6° | 54.5° |
O19 | S12 | C29 | H21 | 177.4° | 65.6° |
N08 | C04 | N05 | C09 | 0.3° | 0.2° |
C04 | N08 | C11 | C18 | 179.3° | 179.9° |
C04 | N08 | C11 | C09 | 0.1° | 0.0° |
N08 | C04 | C10 | H1 | 168.7° | 23.8° |
N08 | C04 | C10 | H2 | 47.6° | 143.8° |
C04 | N08 | C25 | H15 | 9.1° | 24.9° |
C04 | N08 | C25 | H16 | 128.2° | 144.9° |
N05 | C04 | N08 | C11 | 0.1° | 0.1° |
C04 | N05 | C09 | C11 | 0.3° | 0.2° |
C04 | N05 | C09 | C16 | 179.6° | 179.7° |
N05 | C04 | C10 | H1 | 11.9° | 156.1° |
N05 | C04 | C10 | H2 | 133.1° | 36.1° |
N08 | C11 | C09 | N05 | 0.2° | 0.1° |
N08 | C11 | C18 | C09 | 179.1° | 179.9° |
N08 | C11 | C18 | C28 | 179.8° | 180.0° |
N08 | C11 | C09 | C16 | 179.7° | 179.7° |
N08 | C11 | C18 | H14 | 0.2° | 0.1° |
C11 | N08 | C25 | H15 | 169.8° | 155.1° |
C11 | N08 | C25 | H16 | 50.7° | 35.1° |
C06 | C07 | C22 | C31 | 0.5° | 0.0° |
C07 | C06 | C24 | N21 | 0.4° | 0.2° |
C06 | C07 | C22 | H6 | 179.5° | 179.7° |
C07 | C06 | C24 | H7 | 179.6° | 179.7° |
C22 | C07 | C06 | C24 | 0.5° | 0.0° |
C07 | C22 | C31 | H6 | 180.0° | 179.7° |
C07 | C22 | C31 | N21 | 0.3° | 0.3° |
C07 | C22 | C31 | H22 | 179.7° | 179.7° |
C06 | C24 | N21 | H7 | 180.0° | 179.5° |
C06 | C24 | N21 | C31 | 0.3° | 0.5° |
N05 | C09 | C11 | C18 | 179.5° | 179.8° |
N05 | C09 | C11 | C16 | 179.9° | 179.6° |
N05 | C09 | C16 | C23 | 179.9° | 180.0° |
N05 | C09 | C16 | H13 | 0.0° | 0.5° |
C11 | C18 | C28 | H14 | 180.0° | 179.9° |
C18 | C11 | C09 | C16 | 0.4° | 0.2° |
C11 | C18 | C28 | C23 | 0.5° | 0.0° |
C11 | C18 | C28 | H10 | 179.5° | 179.6° |
C09 | C11 | C18 | C28 | 0.7° | 0.0° |
C11 | C09 | C16 | C23 | 0.0° | 0.5° |
C11 | C09 | C16 | H13 | 180.0° | 180.0° |
C09 | C11 | C18 | H14 | 179.3° | 180.0° |
C22 | C31 | N21 | C24 | 0.3° | 0.6° |
C22 | C31 | N21 | H22 | 180.0° | 180.0° |
C18 | C28 | C23 | H10 | 180.0° | 179.7° |
C18 | C28 | C23 | C16 | 0.1° | 0.3° |
C18 | C28 | C23 | BR3 | 180.0° | 179.8° |
C09 | C16 | C23 | C28 | 0.2° | 0.5° |
C09 | C16 | C23 | H13 | 180.0° | 179.5° |
C09 | C16 | C23 | BR3 | 179.7° | 179.5° |
C24 | N21 | C31 | H22 | 179.7° | 179.5° |
N21 | C31 | C22 | H6 | 179.6° | 180.0° |
C31 | N21 | C24 | H7 | 179.7° | 180.0° |
C28 | C23 | C16 | BR3 | 179.9° | 180.0° |
C28 | C23 | C16 | H13 | 179.8° | 180.0° |
C23 | C28 | C18 | H14 | 179.5° | 179.9° |
C16 | C23 | C28 | H10 | 180.0° | 179.9° |
BR3 | C23 | C28 | H10 | 0.0° | 0.1° |
BR3 | C23 | C16 | H13 | 0.3° | 0.0° |
H3 | C13 | C15 | H4 | 144.3° | 0.1° |
H3 | C13 | C15 | H5 | 3.2° | 145.0° |
H3 | C13 | C14 | H11 | 3.2° | 145.1° |
H3 | C13 | C14 | H12 | 144.3° | 0.0° |
H4 | C15 | C14 | H11 | 141.1° | 145.0° |
H4 | C15 | C14 | H12 | 0.0° | 0.0° |
H5 | C15 | C14 | H11 | 0.0° | 0.0° |
H5 | C15 | C14 | H12 | 141.1° | 145.1° |
H6 | C22 | C31 | H22 | 0.3° | 0.0° |
H8 | C26 | C25 | H15 | 164.2° | 60.0° |
H8 | C26 | C25 | H16 | 76.7° | 180.0° |
H8 | C26 | C27 | H17 | 178.1° | 180.0° |
H8 | C26 | C27 | H18 | 61.9° | 60.0° |
H9 | C26 | C25 | H15 | 43.6° | 180.0° |
H9 | C26 | C25 | H16 | 162.7° | 59.9° |
H9 | C26 | C27 | H17 | 57.5° | 60.0° |
H9 | C26 | C27 | H18 | 177.5° | 180.0° |
H10 | C28 | C18 | H14 | 0.5° | 0.3° |
H19 | C29 | H20 | H21 | 119.9° | 120.0° |