B18
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C15 | sing | 1.48Å | 1.48Å | |
| C01 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.43Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | sing | 1.42Å | 1.45Å | Aromatic |
| C03 | C07 | sing | 1.41Å | 1.46Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | N09 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.36Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C10 | sing | 1.51Å | 1.55Å | |
| C07 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | C13 | sing | 1.47Å | 1.39Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| C10 | C31 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.46Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.35Å | 1.37Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.36Å | |
| N17 | C18 | sing | 1.39Å | 1.48Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | S19 | sing | 1.76Å | 1.71Å | Aromatic |
| C18 | N22 | doub | 1.30Å | 1.36Å | Aromatic |
| S19 | C20 | sing | 1.71Å | 1.70Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C23 | sing | 1.47Å | 1.41Å | |
| C21 | N22 | sing | 1.34Å | 1.38Å | Aromatic |
| C23 | O25 | doub | 1.22Å | 1.24Å | |
| C23 | N24 | sing | 1.35Å | 1.38Å | |
| N24 | C26 | sing | 1.46Å | 1.48Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | N28 | sing | 1.47Å | 1.50Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N28 | C30 | sing | 1.47Å | 1.49Å | |
| N28 | C29 | sing | 1.47Å | 1.48Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C01 | C06 | 123.1° | 119.9° |
| C15 | C01 | C02 | 118.0° | 119.9° |
| C01 | C15 | O16 | 119.8° | 120.0° |
| C01 | C15 | N17 | 117.2° | 120.0° |
| C06 | C01 | C02 | 118.8° | 120.2° |
| C01 | C06 | C05 | 120.1° | 120.6° |
| C01 | C06 | H06 | 119.9° | 119.7° |
| C01 | C02 | C03 | 121.1° | 119.6° |
| C01 | C02 | H02 | 119.5° | 120.1° |
| C03 | C02 | H02 | 119.5° | 120.2° |
| C02 | C03 | C04 | 119.2° | 119.5° |
| C02 | C03 | C07 | 134.4° | 133.9° |
| C04 | C03 | C07 | 106.4° | 106.7° |
| C03 | C04 | C05 | 120.4° | 119.8° |
| C03 | C04 | N09 | 106.9° | 107.6° |
| C03 | C07 | C10 | 133.1° | 130.5° |
| C03 | C07 | C08 | 105.6° | 107.8° |
| C05 | C04 | N09 | 132.7° | 132.7° |
| C04 | C05 | C06 | 120.3° | 120.3° |
| C04 | C05 | H05 | 119.8° | 119.8° |
| C04 | N09 | C08 | 110.4° | 108.7° |
| C04 | N09 | HN09 | 124.8° | 125.6° |
| C06 | C05 | H05 | 119.9° | 119.9° |
| C05 | C06 | H06 | 119.9° | 119.7° |
| C10 | C07 | C08 | 121.3° | 121.7° |
| C07 | C10 | C31 | 113.3° | 109.6° |
| C07 | C10 | C11 | 109.4° | 108.8° |
| C07 | C10 | H10 | 106.4° | 109.5° |
| C07 | C08 | N09 | 110.7° | 109.3° |
| C07 | C08 | C13 | 123.5° | 120.3° |
| N09 | C08 | C13 | 125.8° | 130.4° |
| C08 | N09 | HN09 | 124.8° | 125.7° |
| C08 | C13 | N12 | 116.9° | 117.0° |
| C08 | C13 | O14 | 119.5° | 121.5° |
| C31 | C10 | C11 | 108.0° | 109.6° |
| C31 | C10 | H10 | 107.9° | 109.6° |
| C10 | C31 | H311 | 109.5° | 109.4° |
| C10 | C31 | H312 | 109.4° | 109.5° |
| C10 | C31 | H313 | 109.4° | 109.5° |
| C11 | C10 | H10 | 111.9° | 109.7° |
| C10 | C11 | N12 | 112.5° | 112.5° |
| C10 | C11 | H111 | 108.5° | 108.9° |
| C10 | C11 | H112 | 107.8° | 108.9° |
| N12 | C11 | H111 | 108.5° | 108.9° |
| N12 | C11 | H112 | 107.8° | 108.9° |
| C11 | N12 | C13 | 125.9° | 122.6° |
| C11 | N12 | HN12 | 117.0° | 118.7° |
| H111 | C11 | H112 | 111.9° | 108.7° |
| C13 | N12 | HN12 | 117.0° | 118.8° |
| N12 | C13 | O14 | 123.6° | 121.5° |
| O16 | C15 | N17 | 123.0° | 120.0° |
| C15 | N17 | C18 | 125.0° | 120.0° |
| C15 | N17 | HN17 | 117.5° | 120.0° |
| C18 | N17 | HN17 | 117.5° | 120.0° |
| N17 | C18 | S19 | 123.3° | 125.2° |
| N17 | C18 | N22 | 126.2° | 125.3° |
| S19 | C18 | N22 | 110.5° | 109.5° |
| C18 | S19 | C20 | 92.2° | 90.6° |
| C18 | N22 | C21 | 115.8° | 115.6° |
| S19 | C20 | C21 | 111.4° | 109.2° |
| S19 | C20 | H20 | 124.3° | 125.4° |
| C21 | C20 | H20 | 124.3° | 125.4° |
| C20 | C21 | C23 | 127.4° | 122.5° |
| C20 | C21 | N22 | 110.0° | 115.0° |
| C23 | C21 | N22 | 122.5° | 122.4° |
| C21 | C23 | O25 | 121.4° | 120.0° |
| C21 | C23 | N24 | 114.2° | 120.0° |
| O25 | C23 | N24 | 124.4° | 120.0° |
| C23 | N24 | C26 | 123.7° | 120.0° |
| C23 | N24 | HN24 | 118.2° | 120.0° |
| C26 | N24 | HN24 | 118.1° | 120.0° |
| N24 | C26 | C27 | 111.5° | 109.4° |
| N24 | C26 | H261 | 108.8° | 109.5° |
| N24 | C26 | H262 | 108.3° | 109.5° |
| C27 | C26 | H261 | 108.8° | 109.5° |
| C27 | C26 | H262 | 108.4° | 109.5° |
| C26 | C27 | N28 | 115.5° | 109.5° |
| C26 | C27 | H271 | 107.5° | 109.5° |
| C26 | C27 | H272 | 106.1° | 109.5° |
| H261 | C26 | H262 | 111.1° | 109.5° |
| N28 | C27 | H271 | 107.5° | 109.5° |
| N28 | C27 | H272 | 106.1° | 109.4° |
| C27 | N28 | C30 | 111.5° | 111.0° |
| C27 | N28 | C29 | 111.9° | 111.0° |
| H271 | C27 | H272 | 114.3° | 109.5° |
| C30 | N28 | C29 | 109.4° | 111.0° |
| N28 | C30 | H301 | 109.5° | 109.5° |
| N28 | C30 | H302 | 109.5° | 109.5° |
| N28 | C30 | H303 | 109.5° | 109.5° |
| N28 | C29 | H291 | 109.5° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.5° |
| N28 | C29 | H293 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H291 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.4° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.4° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C01 | C06 | C02 | 179.5° | 179.7° |
| C15 | C01 | C02 | C03 | 179.5° | 180.0° |
| C15 | C01 | C02 | H02 | 0.5° | 0.0° |
| C15 | C01 | C06 | C05 | 179.4° | 179.7° |
| C15 | C01 | C06 | H06 | 0.6° | 0.0° |
| C01 | C15 | O16 | N17 | 179.5° | 180.0° |
| C01 | C15 | N17 | C18 | 179.8° | 180.0° |
| C01 | C15 | N17 | HN17 | 0.2° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C06 | C01 | C02 | H02 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 0.2° | 0.5° |
| C01 | C06 | C05 | H06 | 180.0° | 179.8° |
| C01 | C06 | C05 | H05 | 179.8° | 179.7° |
| C06 | C01 | C15 | O16 | 9.2° | 180.0° |
| C06 | C01 | C15 | N17 | 170.4° | 0.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C01 | C02 | C03 | C07 | 179.7° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.5° |
| C02 | C01 | C06 | H06 | 179.9° | 179.7° |
| C02 | C01 | C15 | O16 | 171.3° | 0.3° |
| C02 | C01 | C15 | N17 | 9.2° | 179.7° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C02 | C03 | C04 | N09 | 179.4° | 179.9° |
| C02 | C03 | C07 | C10 | 0.5° | 0.2° |
| C02 | C03 | C07 | C08 | 179.2° | 179.9° |
| H02 | C02 | C03 | C04 | 179.7° | 180.0° |
| H02 | C02 | C03 | C07 | 0.3° | 0.1° |
| C03 | C04 | C05 | N09 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.3° |
| C03 | C04 | C05 | H05 | 179.4° | 180.0° |
| C04 | C03 | C07 | C10 | 180.0° | 179.8° |
| C04 | C03 | C07 | C08 | 0.2° | 0.2° |
| C03 | C04 | N09 | C08 | 0.0° | 0.0° |
| C03 | C04 | N09 | HN09 | 180.0° | 179.9° |
| C07 | C03 | C04 | C05 | 179.8° | 179.9° |
| C07 | C03 | C04 | N09 | 0.1° | 0.1° |
| C03 | C07 | C10 | C08 | 179.7° | 180.0° |
| C03 | C07 | C08 | N09 | 0.2° | 0.2° |
| C03 | C07 | C08 | C13 | 179.6° | 179.8° |
| C03 | C07 | C10 | C31 | 34.7° | 89.5° |
| C03 | C07 | C10 | C11 | 155.3° | 150.7° |
| C03 | C07 | C10 | H10 | 83.7° | 30.8° |
| C04 | C05 | C06 | H05 | 180.0° | 179.7° |
| C04 | C05 | C06 | H06 | 179.8° | 179.7° |
| C05 | C04 | N09 | C08 | 179.9° | 180.0° |
| C05 | C04 | N09 | HN09 | 0.0° | 0.1° |
| N09 | C04 | C05 | C06 | 179.4° | 179.7° |
| N09 | C04 | C05 | H05 | 0.5° | 0.0° |
| C04 | N09 | C08 | C07 | 0.1° | 0.1° |
| C04 | N09 | C08 | HN09 | 180.0° | 179.9° |
| C04 | N09 | C08 | C13 | 179.7° | 179.9° |
| H05 | C05 | C06 | H06 | 0.2° | 0.0° |
| C10 | C07 | C08 | N09 | 180.0° | 179.8° |
| C10 | C07 | C08 | C13 | 0.1° | 0.2° |
| C07 | C10 | C31 | C11 | 121.3° | 119.4° |
| C07 | C10 | C31 | H10 | 117.5° | 120.2° |
| C07 | C10 | C11 | H10 | 117.7° | 119.8° |
| C07 | C10 | C11 | N12 | 35.1° | 46.1° |
| C07 | C10 | C11 | H111 | 155.1° | 74.7° |
| C07 | C10 | C11 | H112 | 83.6° | 166.9° |
| C07 | C10 | C31 | H311 | 55.3° | 60.0° |
| C07 | C10 | C31 | H312 | 175.3° | 179.9° |
| C07 | C10 | C31 | H313 | 64.7° | 60.0° |
| C07 | C08 | N09 | C13 | 179.9° | 180.0° |
| C07 | C08 | N09 | HN09 | 179.9° | 180.0° |
| C08 | C07 | C10 | C31 | 145.6° | 90.6° |
| C08 | C07 | C10 | C11 | 25.0° | 29.3° |
| C08 | C07 | C10 | H10 | 96.1° | 149.1° |
| C07 | C08 | C13 | N12 | 14.3° | 13.2° |
| C07 | C08 | C13 | O14 | 165.2° | 166.9° |
| N09 | C08 | C13 | N12 | 165.9° | 166.8° |
| N09 | C08 | C13 | O14 | 14.6° | 13.1° |
| C13 | C08 | N09 | HN09 | 0.3° | 0.0° |
| C08 | C13 | N12 | C11 | 0.2° | 7.4° |
| C08 | C13 | N12 | O14 | 179.4° | 179.9° |
| C08 | C13 | N12 | HN12 | 179.8° | 172.6° |
| C31 | C10 | C11 | H10 | 118.6° | 120.3° |
| C31 | C10 | C11 | N12 | 158.8° | 73.8° |
| C31 | C10 | C11 | H111 | 81.2° | 165.4° |
| C31 | C10 | C11 | H112 | 40.1° | 47.0° |
| C10 | C31 | H311 | H312 | 120.0° | 120.0° |
| C10 | C31 | H311 | H313 | 120.0° | 120.0° |
| C10 | C31 | H312 | H313 | 120.0° | 120.0° |
| C10 | C11 | N12 | H111 | 120.0° | 120.8° |
| C10 | C11 | N12 | H112 | 118.7° | 120.8° |
| C10 | C11 | H111 | H112 | 118.8° | 118.5° |
| C10 | C11 | N12 | C13 | 26.1° | 38.4° |
| C10 | C11 | N12 | HN12 | 153.8° | 141.6° |
| C11 | C10 | C31 | H311 | 66.0° | 59.3° |
| C11 | C10 | C31 | H312 | 54.0° | 60.7° |
| C11 | C10 | C31 | H313 | 174.0° | 179.4° |
| H10 | C10 | C11 | N12 | 82.6° | 165.9° |
| H10 | C10 | C11 | H111 | 37.4° | 45.1° |
| H10 | C10 | C11 | H112 | 158.7° | 73.3° |
| H10 | C10 | C31 | H311 | 172.9° | 179.7° |
| H10 | C10 | C31 | H312 | 67.2° | 59.7° |
| H10 | C10 | C31 | H313 | 52.9° | 60.3° |
| N12 | C11 | H111 | H112 | 118.7° | 118.4° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | O14 | 179.6° | 172.5° |
| H111 | C11 | N12 | C13 | 146.1° | 82.5° |
| H111 | C11 | N12 | HN12 | 33.8° | 97.6° |
| H112 | C11 | N12 | C13 | 92.6° | 159.2° |
| H112 | C11 | N12 | HN12 | 87.5° | 20.8° |
| HN12 | N12 | C13 | O14 | 0.3° | 7.5° |
| O16 | C15 | N17 | C18 | 0.2° | 0.0° |
| O16 | C15 | N17 | HN17 | 179.8° | 180.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | S19 | 10.4° | 0.0° |
| C15 | N17 | C18 | N22 | 169.4° | 179.8° |
| N17 | C18 | S19 | N22 | 179.9° | 179.8° |
| N17 | C18 | S19 | C20 | 180.0° | 180.0° |
| N17 | C18 | N22 | C21 | 179.9° | 179.8° |
| HN17 | N17 | C18 | S19 | 169.5° | 180.0° |
| HN17 | N17 | C18 | N22 | 10.6° | 0.2° |
| C18 | S19 | C20 | C21 | 0.1° | 0.0° |
| C18 | S19 | C20 | H20 | 179.9° | 180.0° |
| S19 | C18 | N22 | C21 | 0.2° | 0.4° |
| N22 | C18 | S19 | C20 | 0.2° | 0.2° |
| C18 | N22 | C21 | C20 | 0.1° | 0.4° |
| C18 | N22 | C21 | C23 | 179.8° | 179.8° |
| S19 | C20 | C21 | H20 | 180.0° | 180.0° |
| S19 | C20 | C21 | C23 | 179.9° | 180.0° |
| S19 | C20 | C21 | N22 | 0.0° | 0.2° |
| C20 | C21 | C23 | N22 | 180.0° | 179.8° |
| C20 | C21 | C23 | O25 | 12.5° | 0.0° |
| C20 | C21 | C23 | N24 | 167.5° | 180.0° |
| H20 | C20 | C21 | C23 | 0.0° | 0.0° |
| H20 | C20 | C21 | N22 | 180.0° | 179.8° |
| C21 | C23 | O25 | N24 | 179.9° | 179.9° |
| C21 | C23 | N24 | C26 | 179.8° | 180.0° |
| C21 | C23 | N24 | HN24 | 0.1° | 0.0° |
| N22 | C21 | C23 | O25 | 167.5° | 179.8° |
| N22 | C21 | C23 | N24 | 12.4° | 0.3° |
| O25 | C23 | N24 | C26 | 0.1° | 0.1° |
| O25 | C23 | N24 | HN24 | 179.9° | 180.0° |
| C23 | N24 | C26 | HN24 | 180.0° | 180.0° |
| C23 | N24 | C26 | C27 | 173.8° | 180.0° |
| C23 | N24 | C26 | H261 | 66.2° | 60.1° |
| C23 | N24 | C26 | H262 | 54.6° | 60.0° |
| N24 | C26 | C27 | H261 | 120.0° | 119.9° |
| N24 | C26 | C27 | H262 | 119.1° | 120.0° |
| N24 | C26 | H261 | H262 | 119.1° | 120.1° |
| N24 | C26 | C27 | N28 | 155.3° | 180.0° |
| N24 | C26 | C27 | H271 | 84.7° | 60.0° |
| N24 | C26 | C27 | H272 | 38.1° | 60.0° |
| HN24 | N24 | C26 | C27 | 6.3° | 0.0° |
| HN24 | N24 | C26 | H261 | 113.7° | 119.9° |
| HN24 | N24 | C26 | H262 | 125.4° | 120.0° |
| C27 | C26 | H261 | H262 | 119.2° | 120.0° |
| C26 | C27 | N28 | H271 | 120.0° | 120.0° |
| C26 | C27 | N28 | H272 | 117.3° | 120.0° |
| C26 | C27 | H271 | H272 | 117.5° | 120.0° |
| C26 | C27 | N28 | C30 | 96.1° | 66.1° |
| C26 | C27 | N28 | C29 | 141.0° | 170.0° |
| H261 | C26 | C27 | N28 | 35.3° | 60.1° |
| H261 | C26 | C27 | H271 | 155.3° | 180.0° |
| H261 | C26 | C27 | H272 | 82.0° | 59.9° |
| H262 | C26 | C27 | N28 | 85.6° | 60.0° |
| H262 | C26 | C27 | H271 | 34.4° | 60.0° |
| H262 | C26 | C27 | H272 | 157.2° | 179.9° |
| N28 | C27 | H271 | H272 | 117.5° | 120.0° |
| C27 | N28 | C30 | C29 | 124.3° | 124.0° |
| C27 | N28 | C29 | H291 | 96.8° | 60.0° |
| C27 | N28 | C29 | H292 | 23.2° | 180.0° |
| C27 | N28 | C29 | H293 | 143.2° | 60.0° |
| C27 | N28 | C30 | H301 | 48.0° | 60.0° |
| C27 | N28 | C30 | H302 | 72.0° | 180.0° |
| C27 | N28 | C30 | H303 | 168.0° | 60.0° |
| H271 | C27 | N28 | C30 | 23.9° | 174.0° |
| H271 | C27 | N28 | C29 | 99.0° | 50.0° |
| H272 | C27 | N28 | C30 | 146.6° | 53.9° |
| H272 | C27 | N28 | C29 | 23.7° | 70.0° |
| C30 | N28 | C29 | H291 | 27.2° | 64.0° |
| C30 | N28 | C29 | H292 | 147.2° | 56.0° |
| C30 | N28 | C29 | H293 | 92.8° | 176.0° |
| N28 | C30 | H301 | H302 | 120.0° | 120.0° |
| N28 | C30 | H301 | H303 | 120.0° | 120.0° |
| N28 | C30 | H302 | H303 | 120.0° | 120.0° |
| N28 | C29 | H291 | H292 | 120.0° | 120.0° |
| N28 | C29 | H291 | H293 | 120.0° | 120.0° |
| N28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | N28 | C30 | H301 | 172.3° | 176.1° |
| C29 | N28 | C30 | H302 | 52.3° | 56.0° |
| C29 | N28 | C30 | H303 | 67.7° | 64.0° |
| H291 | C29 | H292 | H293 | 120.0° | 119.9° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
