BNM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | C26 | sing | 1.53Å | 1.55Å | |
C27 | C25 | sing | 1.53Å | 1.56Å | |
C26 | C25 | sing | 1.53Å | 1.56Å | |
O01 | C02 | doub | 1.21Å | 1.23Å | |
S09 | C08 | sing | 1.77Å | 1.70Å | |
S09 | C10 | sing | 1.77Å | 1.78Å | |
C25 | C02 | sing | 1.51Å | 1.51Å | |
C08 | C07 | doub | 1.34Å | 1.43Å | |
C02 | N03 | sing | 1.35Å | 1.37Å | |
C10 | O11 | doub | 1.22Å | 1.18Å | |
C10 | N12 | sing | 1.34Å | 1.32Å | |
C07 | N12 | sing | 1.37Å | 1.37Å | |
C07 | C06 | sing | 1.48Å | 1.48Å | |
C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.34Å | Aromatic |
N03 | C04 | sing | 1.40Å | 1.52Å | |
C06 | C13 | sing | 1.40Å | 1.30Å | Aromatic |
C04 | C24 | doub | 1.39Å | 1.36Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
C14 | S15 | sing | 1.76Å | 1.84Å | |
O16 | S15 | doub | 1.42Å | 1.38Å | |
S15 | O17 | doub | 1.42Å | 1.49Å | |
S15 | N18 | sing | 1.66Å | 1.62Å | |
C20 | C19 | sing | 1.54Å | 1.50Å | |
C20 | C21 | sing | 1.55Å | 1.56Å | |
N18 | C19 | sing | 1.47Å | 1.44Å | |
C19 | C23 | sing | 1.54Å | 1.53Å | |
C21 | C22 | sing | 1.55Å | 1.49Å | |
C23 | C22 | sing | 1.54Å | 1.60Å | |
N03 | H1 | sing | 0.97Å | 1.00Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C08 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
N18 | H5 | sing | 0.97Å | 1.00Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
C24 | H15 | sing | 1.08Å | 1.08Å | |
C25 | 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 | |
N12 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C27 | C25 | 60.2° | 60.0° |
C27 | C26 | C25 | 60.1° | 60.0° |
C27 | C26 | H17 | 120.0° | 117.5° |
C27 | C26 | H18 | 120.0° | 117.5° |
C26 | C27 | H19 | 120.0° | 117.5° |
C26 | C27 | H20 | 120.0° | 117.5° |
C27 | C25 | C26 | 59.7° | 60.0° |
C27 | C25 | C02 | 102.4° | 117.5° |
C27 | C25 | H16 | 123.9° | 117.5° |
C25 | C27 | H19 | 120.0° | 117.5° |
C25 | C27 | H20 | 120.0° | 117.5° |
C26 | C25 | C02 | 103.2° | 117.5° |
C26 | C25 | H16 | 123.9° | 117.5° |
C25 | C26 | H17 | 120.0° | 117.5° |
C25 | C26 | H18 | 120.0° | 117.5° |
O01 | C02 | C25 | 122.7° | 120.0° |
O01 | C02 | N03 | 121.8° | 120.0° |
C08 | S09 | C10 | 94.8° | 94.5° |
S09 | C08 | C07 | 105.7° | 105.4° |
S09 | C08 | H3 | 127.1° | 127.2° |
S09 | C10 | O11 | 125.6° | 127.3° |
S09 | C10 | N12 | 108.2° | 105.3° |
C25 | C02 | N03 | 115.5° | 120.0° |
C02 | C25 | H16 | 125.2° | 115.5° |
C08 | C07 | N12 | 115.5° | 117.5° |
C08 | C07 | C06 | 121.2° | 121.2° |
C07 | C08 | H3 | 127.2° | 127.4° |
C02 | N03 | C04 | 128.2° | 120.0° |
C02 | N03 | H1 | 115.9° | 120.0° |
O11 | C10 | N12 | 126.2° | 127.4° |
C10 | N12 | C07 | 115.8° | 117.4° |
C10 | N12 | H21 | 122.1° | 121.4° |
N12 | C07 | C06 | 123.2° | 121.3° |
C07 | N12 | H21 | 122.1° | 121.3° |
C07 | C06 | C05 | 119.8° | 120.1° |
C07 | C06 | C13 | 120.2° | 120.1° |
C06 | C05 | C04 | 120.0° | 119.8° |
C05 | C06 | C13 | 119.9° | 119.8° |
C06 | C05 | H2 | 120.0° | 120.1° |
C05 | C04 | N03 | 124.2° | 120.0° |
C05 | C04 | C24 | 120.0° | 120.0° |
C04 | C05 | H2 | 120.0° | 120.1° |
N03 | C04 | C24 | 115.7° | 120.0° |
C04 | N03 | H1 | 115.9° | 120.0° |
C06 | C13 | C14 | 120.0° | 120.0° |
C06 | C13 | H4 | 120.0° | 120.0° |
C04 | C24 | C14 | 119.7° | 120.2° |
C04 | C24 | H15 | 120.1° | 119.9° |
C13 | C14 | C24 | 120.3° | 120.2° |
C13 | C14 | S15 | 121.6° | 119.9° |
C14 | C13 | H4 | 120.0° | 120.0° |
C24 | C14 | S15 | 118.1° | 119.9° |
C14 | C24 | H15 | 120.1° | 119.9° |
C14 | S15 | O16 | 111.4° | 106.4° |
C14 | S15 | O17 | 110.1° | 106.4° |
C14 | S15 | N18 | 107.2° | 107.2° |
O16 | S15 | O17 | 103.4° | 123.1° |
O16 | S15 | N18 | 110.4° | 106.4° |
O17 | S15 | N18 | 114.3° | 106.4° |
S15 | N18 | C19 | 114.6° | 120.0° |
S15 | N18 | H5 | 108.2° | 120.0° |
C19 | C20 | C21 | 109.1° | 104.2° |
C20 | C19 | N18 | 114.0° | 110.1° |
C20 | C19 | C23 | 105.7° | 106.6° |
C20 | C19 | H6 | 109.3° | 110.1° |
C19 | C20 | H7 | 109.6° | 110.5° |
C19 | C20 | H8 | 109.5° | 110.5° |
C20 | C21 | C22 | 106.6° | 102.8° |
C21 | C20 | H7 | 109.6° | 110.5° |
C21 | C20 | H8 | 109.6° | 110.5° |
C20 | C21 | H9 | 110.2° | 110.7° |
C20 | C21 | H10 | 110.2° | 110.8° |
N18 | C19 | C23 | 108.9° | 110.0° |
C19 | N18 | H5 | 108.1° | 120.0° |
N18 | C19 | H6 | 109.9° | 110.0° |
C19 | C23 | C22 | 107.1° | 106.6° |
C23 | C19 | H6 | 108.9° | 110.0° |
C19 | C23 | H13 | 110.1° | 110.1° |
C19 | C23 | H14 | 110.1° | 110.0° |
C21 | C22 | C23 | 106.9° | 104.1° |
C22 | C21 | H9 | 110.2° | 110.7° |
C22 | C21 | H10 | 110.2° | 110.8° |
C21 | C22 | H11 | 110.1° | 110.5° |
C21 | C22 | H12 | 110.1° | 110.5° |
C23 | C22 | H11 | 110.1° | 110.6° |
C23 | C22 | H12 | 110.1° | 110.6° |
C22 | C23 | H13 | 110.1° | 110.1° |
C22 | C23 | H14 | 110.1° | 110.0° |
H7 | C20 | H8 | 109.5° | 110.5° |
H9 | C21 | H10 | 109.5° | 110.8° |
H11 | C22 | H12 | 109.4° | 110.5° |
H13 | C23 | H14 | 109.4° | 110.0° |
H17 | C26 | H18 | 109.5° | 115.5° |
H19 | C27 | H20 | 109.4° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C27 | C25 | H19 | 109.5° | 107.5° |
C26 | C27 | C25 | H20 | 109.5° | 107.5° |
C27 | C26 | C25 | H17 | 109.5° | 107.5° |
C27 | C26 | C25 | H18 | 109.5° | 107.5° |
C26 | C27 | C25 | C02 | 98.1° | 107.5° |
C26 | C27 | C25 | H16 | 112.6° | 107.5° |
C27 | C26 | H17 | H18 | 144.7° | 145.8° |
C26 | C27 | H19 | H20 | 144.6° | 145.7° |
C27 | C25 | C02 | O01 | 37.9° | 68.8° |
C27 | C25 | C02 | H16 | 148.7° | 145.7° |
C27 | C25 | C02 | N03 | 141.9° | 111.0° |
C25 | C27 | H19 | H20 | 144.6° | 145.6° |
C26 | C25 | C02 | O01 | 23.4° | 0.1° |
C26 | C25 | C02 | H16 | 150.0° | 145.6° |
C26 | C25 | C02 | N03 | 156.8° | 179.6° |
C25 | C26 | H17 | H18 | 144.7° | 145.6° |
O01 | C02 | C25 | N03 | 179.8° | 179.7° |
O01 | C02 | N03 | C04 | 0.7° | 4.7° |
O01 | C02 | N03 | H1 | 179.3° | 175.4° |
O01 | C02 | C25 | H16 | 173.4° | 145.5° |
S09 | C08 | C07 | H3 | 180.0° | 179.9° |
C08 | S09 | C10 | O11 | 180.0° | 179.9° |
C08 | S09 | C10 | N12 | 0.6° | 0.0° |
S09 | C08 | C07 | N12 | 0.9° | 0.0° |
S09 | C08 | C07 | C06 | 178.6° | 179.7° |
C10 | S09 | C08 | C07 | 0.8° | 0.0° |
S09 | C10 | O11 | N12 | 179.2° | 179.9° |
S09 | C10 | N12 | C07 | 0.2° | 0.0° |
C10 | S09 | C08 | H3 | 179.2° | 180.0° |
S09 | C10 | N12 | H21 | 179.8° | 179.7° |
C25 | C02 | N03 | C04 | 179.4° | 175.6° |
C25 | C02 | N03 | H1 | 0.6° | 4.3° |
C02 | C25 | C26 | H17 | 153.7° | 0.0° |
C02 | C25 | C26 | H18 | 12.7° | 145.0° |
C02 | C25 | C27 | H19 | 11.4° | 145.0° |
C02 | C25 | C27 | H20 | 152.3° | 0.0° |
C08 | C07 | N12 | C10 | 0.4° | 0.0° |
C08 | C07 | N12 | C06 | 177.7° | 179.7° |
C08 | C07 | C06 | C05 | 5.4° | 179.7° |
C08 | C07 | C06 | C13 | 171.5° | 0.4° |
C08 | C07 | N12 | H21 | 179.5° | 179.7° |
C02 | N03 | C04 | C05 | 3.4° | 35.4° |
C02 | N03 | C04 | H1 | 180.0° | 179.9° |
C02 | N03 | C04 | C24 | 177.9° | 144.9° |
N03 | C02 | C25 | H16 | 6.8° | 34.7° |
O11 | C10 | N12 | C07 | 179.5° | 179.9° |
O11 | C10 | N12 | H21 | 0.5° | 0.2° |
C10 | N12 | C07 | H21 | 180.0° | 179.7° |
C10 | N12 | C07 | C06 | 178.1° | 179.7° |
N12 | C07 | C06 | C05 | 177.1° | 0.0° |
N12 | C07 | C06 | C13 | 6.1° | 179.9° |
N12 | C07 | C08 | H3 | 179.1° | 180.0° |
C07 | C06 | C05 | C13 | 176.9° | 179.9° |
C07 | C06 | C05 | C04 | 179.0° | 180.0° |
C07 | C06 | C13 | C14 | 179.2° | 180.0° |
C07 | C06 | C05 | H2 | 1.0° | 0.1° |
C06 | C07 | C08 | H3 | 1.4° | 0.3° |
C07 | C06 | C13 | H4 | 0.8° | 0.2° |
C06 | C07 | N12 | H21 | 1.9° | 0.0° |
C06 | C05 | C04 | H2 | 180.0° | 179.9° |
C06 | C05 | C04 | N03 | 179.7° | 180.0° |
C06 | C05 | C04 | C24 | 1.6° | 0.4° |
C05 | C06 | C13 | C14 | 2.3° | 0.1° |
C05 | C06 | C13 | H4 | 177.7° | 180.0° |
C05 | C04 | N03 | C24 | 178.7° | 179.6° |
C04 | C05 | C06 | C13 | 2.2° | 0.1° |
C05 | C04 | C24 | C14 | 1.4° | 0.6° |
C05 | C04 | N03 | H1 | 176.6° | 144.6° |
C05 | C04 | C24 | H15 | 178.6° | 179.7° |
N03 | C04 | C24 | C14 | 179.9° | 179.8° |
N03 | C04 | C05 | H2 | 0.3° | 0.1° |
N03 | C04 | C24 | H15 | 0.1° | 0.1° |
C06 | C13 | C14 | H4 | 180.0° | 179.9° |
C06 | C13 | C14 | C24 | 2.1° | 0.3° |
C06 | C13 | C14 | S15 | 179.5° | 180.0° |
C13 | C06 | C05 | H2 | 177.8° | 180.0° |
C04 | C24 | C14 | C13 | 1.6° | 0.5° |
C04 | C24 | C14 | H15 | 180.0° | 179.8° |
C04 | C24 | C14 | S15 | 179.1° | 179.7° |
C24 | C04 | N03 | H1 | 2.1° | 35.0° |
C24 | C04 | C05 | H2 | 178.4° | 179.7° |
C13 | C14 | C24 | S15 | 177.5° | 179.8° |
C13 | C14 | S15 | O16 | 63.0° | 156.5° |
C13 | C14 | S15 | O17 | 177.2° | 23.6° |
C13 | C14 | S15 | N18 | 57.8° | 90.0° |
C13 | C14 | C24 | H15 | 178.4° | 179.7° |
C24 | C14 | S15 | O16 | 119.5° | 23.8° |
C24 | C14 | S15 | O17 | 5.4° | 156.7° |
C24 | C14 | S15 | N18 | 119.6° | 89.8° |
C24 | C14 | C13 | H4 | 177.9° | 179.8° |
C14 | S15 | O16 | O17 | 118.3° | 122.9° |
C14 | S15 | O16 | N18 | 119.0° | 114.1° |
C14 | S15 | O17 | N18 | 120.8° | 114.1° |
C14 | S15 | N18 | C19 | 69.5° | 65.0° |
S15 | C14 | C13 | H4 | 0.5° | 0.1° |
C14 | S15 | N18 | H5 | 51.2° | 115.0° |
S15 | C14 | C24 | H15 | 1.0° | 0.0° |
O16 | S15 | O17 | N18 | 120.1° | 123.0° |
O16 | S15 | N18 | C19 | 169.0° | 48.5° |
O16 | S15 | N18 | H5 | 70.3° | 131.5° |
O17 | S15 | N18 | C19 | 52.9° | 178.6° |
O17 | S15 | N18 | H5 | 173.6° | 1.5° |
S15 | N18 | C19 | C20 | 80.5° | 97.8° |
S15 | N18 | C19 | H5 | 120.8° | 180.0° |
S15 | N18 | C19 | C23 | 161.7° | 145.0° |
S15 | N18 | C19 | H6 | 42.5° | 23.6° |
C19 | C20 | C21 | H7 | 120.0° | 118.7° |
C19 | C20 | C21 | H8 | 119.9° | 118.7° |
C20 | C19 | N18 | C23 | 117.8° | 117.2° |
C20 | C19 | N18 | H6 | 123.1° | 121.5° |
C20 | C19 | C23 | H6 | 117.3° | 119.4° |
C19 | C20 | C21 | C22 | 20.1° | 38.0° |
C20 | C19 | C23 | C22 | 15.9° | 0.0° |
C20 | C19 | N18 | H5 | 40.2° | 82.1° |
C19 | C20 | H7 | H8 | 120.1° | 122.6° |
C19 | C20 | C21 | H9 | 99.5° | 156.3° |
C19 | C20 | C21 | H10 | 139.6° | 80.4° |
C20 | C19 | C23 | H13 | 103.7° | 119.3° |
C20 | C19 | C23 | H14 | 135.6° | 119.3° |
C21 | C20 | C19 | N18 | 141.8° | 95.7° |
C21 | C20 | C19 | C23 | 22.2° | 23.6° |
C20 | C21 | C22 | H9 | 119.5° | 118.3° |
C20 | C21 | C22 | H10 | 119.6° | 118.4° |
C20 | C21 | C22 | C23 | 9.4° | 38.0° |
C21 | C20 | C19 | H6 | 94.8° | 142.9° |
C21 | C20 | H7 | H8 | 120.2° | 122.6° |
C20 | C21 | H9 | H10 | 121.3° | 123.4° |
C20 | C21 | C22 | H11 | 129.0° | 80.7° |
C20 | C21 | C22 | H12 | 110.2° | 156.7° |
N18 | C19 | C23 | H6 | 119.8° | 121.3° |
N18 | C19 | C23 | C22 | 138.8° | 119.4° |
N18 | C19 | C20 | H7 | 98.2° | 145.6° |
N18 | C19 | C20 | H8 | 21.9° | 23.0° |
N18 | C19 | C23 | H13 | 19.2° | 0.0° |
N18 | C19 | C23 | H14 | 101.6° | 121.4° |
C19 | C23 | C22 | C21 | 3.9° | 23.7° |
C19 | C23 | C22 | H13 | 119.6° | 119.4° |
C19 | C23 | C22 | H14 | 119.6° | 119.2° |
C23 | C19 | N18 | H5 | 77.6° | 35.0° |
C23 | C19 | C20 | H7 | 142.2° | 95.1° |
C23 | C19 | C20 | H8 | 97.7° | 142.3° |
C19 | C23 | C22 | H11 | 115.8° | 95.0° |
C19 | C23 | C22 | H12 | 123.5° | 142.3° |
C19 | C23 | H13 | H14 | 121.1° | 121.4° |
C21 | C22 | C23 | H11 | 119.6° | 118.7° |
C21 | C22 | C23 | H12 | 119.6° | 118.7° |
C22 | C21 | C20 | H7 | 140.0° | 80.7° |
C22 | C21 | C20 | H8 | 99.8° | 156.6° |
C22 | C21 | H9 | H10 | 121.3° | 123.3° |
C21 | C22 | H11 | H12 | 121.2° | 122.5° |
C21 | C22 | C23 | H13 | 115.8° | 95.7° |
C21 | C22 | C23 | H14 | 123.5° | 142.9° |
C22 | C23 | C19 | H6 | 101.4° | 119.3° |
C23 | C22 | C21 | H9 | 110.2° | 156.3° |
C23 | C22 | C21 | H10 | 128.9° | 80.4° |
C23 | C22 | H11 | H12 | 121.2° | 122.7° |
C22 | C23 | H13 | H14 | 121.1° | 121.4° |
H5 | N18 | C19 | H6 | 163.3° | 156.4° |
H6 | C19 | C20 | H7 | 25.2° | 24.2° |
H6 | C19 | C20 | H8 | 145.3° | 98.4° |
H6 | C19 | C23 | H13 | 139.0° | 121.3° |
H6 | C19 | C23 | H14 | 18.3° | 0.1° |
H7 | C20 | C21 | H9 | 20.5° | 37.6° |
H7 | C20 | C21 | H10 | 100.4° | 161.0° |
H8 | C20 | C21 | H9 | 140.6° | 85.1° |
H8 | C20 | C21 | H10 | 19.7° | 38.3° |
H9 | C21 | C22 | H11 | 9.4° | 37.5° |
H9 | C21 | C22 | H12 | 130.2° | 85.0° |
H10 | C21 | C22 | H11 | 111.5° | 160.9° |
H10 | C21 | C22 | H12 | 9.3° | 38.4° |
H11 | C22 | C23 | H13 | 124.6° | 145.6° |
H11 | C22 | C23 | H14 | 3.9° | 24.2° |
H12 | C22 | C23 | H13 | 3.8° | 22.9° |
H12 | C22 | C23 | H14 | 116.9° | 98.4° |
H16 | C25 | C26 | H17 | 3.2° | 145.0° |
H16 | C25 | C26 | H18 | 137.8° | 0.0° |
H16 | C25 | C27 | H19 | 137.8° | 0.0° |
H16 | C25 | C27 | H20 | 3.1° | 145.0° |
H17 | C26 | C27 | H19 | 141.0° | 145.1° |
H17 | C26 | C27 | H20 | 0.0° | 0.0° |
H18 | C26 | C27 | H19 | 0.0° | 0.0° |
H18 | C26 | C27 | H20 | 140.9° | 145.1° |