B15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.80Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.47Å | 1.46Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C16 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | C13 | sing | 1.48Å | 1.51Å | |
| C10 | N9 | sing | 1.35Å | 1.36Å | |
| C10 | O10 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.58Å | 1.53Å | |
| C19 | N18 | sing | 1.48Å | 1.46Å | |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C19 | H192 | sing | 1.08Å | 1.10Å | |
| C20 | O3 | sing | 1.48Å | 1.36Å | |
| C20 | O5 | doub | 1.17Å | 1.21Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | N18 | sing | 1.44Å | 1.46Å | |
| C21 | H211 | sing | 1.13Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | O4 | sing | 1.46Å | 1.36Å | |
| C22 | O6 | doub | 1.20Å | 1.21Å | |
| N1 | S | sing | 1.66Å | 1.69Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| O3 | CU | sing | 1.53Å | 1.82Å | |
| O4 | CU | sing | 1.51Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.8° | 120.0° |
| C2 | C1 | C7 | 121.2° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C1 | C7 | 120.9° | 120.0° |
| C1 | C6 | C5 | 121.3° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C1 | C7 | C8 | 113.0° | 109.4° |
| C1 | C7 | H71 | 107.5° | 109.5° |
| C1 | C7 | H72 | 108.3° | 109.5° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | S | 121.2° | 120.0° |
| C5 | C4 | S | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | S | N1 | 109.1° | 107.4° |
| C4 | S | O1 | 110.2° | 105.8° |
| C4 | S | O2 | 108.8° | 105.8° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C8 | C7 | H71 | 107.5° | 109.5° |
| C8 | C7 | H72 | 108.3° | 109.5° |
| C7 | C8 | N9 | 108.6° | 109.5° |
| C7 | C8 | H81 | 109.9° | 109.5° |
| C7 | C8 | H82 | 109.8° | 109.5° |
| H71 | C7 | H72 | 112.3° | 109.5° |
| N9 | C8 | H81 | 109.9° | 109.5° |
| N9 | C8 | H82 | 109.8° | 109.5° |
| C8 | N9 | C10 | 123.9° | 120.0° |
| C8 | N9 | HN9 | 118.0° | 120.0° |
| H81 | C8 | H82 | 108.8° | 109.5° |
| C14 | C16 | C15 | 121.0° | 120.2° |
| C14 | C16 | H16 | 119.5° | 119.9° |
| C16 | C14 | C13 | 119.6° | 119.8° |
| C16 | C14 | H14 | 120.2° | 120.1° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C16 | C15 | C12 | 118.5° | 120.3° |
| C16 | C15 | C17 | 120.7° | 119.9° |
| C13 | C10 | N9 | 117.9° | 120.0° |
| C13 | C10 | O10 | 121.9° | 120.0° |
| C10 | C13 | C11 | 120.0° | 120.1° |
| C10 | C13 | C14 | 119.7° | 120.1° |
| N9 | C10 | O10 | 120.2° | 120.0° |
| C10 | N9 | HN9 | 118.1° | 120.0° |
| C12 | C11 | C13 | 119.5° | 119.8° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C15 | 121.1° | 120.2° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C13 | C11 | H11 | 120.3° | 120.0° |
| C11 | C13 | C14 | 120.3° | 119.7° |
| C15 | C12 | H12 | 119.4° | 119.9° |
| C12 | C15 | C17 | 120.9° | 119.8° |
| C13 | C14 | H14 | 120.2° | 120.1° |
| C15 | C17 | N18 | 111.5° | 109.5° |
| C15 | C17 | H171 | 108.3° | 109.5° |
| C15 | C17 | H172 | 108.8° | 109.5° |
| N18 | C17 | H171 | 108.4° | 109.4° |
| N18 | C17 | H172 | 108.8° | 109.5° |
| C17 | N18 | C19 | 112.6° | 107.6° |
| C17 | N18 | C21 | 110.4° | 109.0° |
| H171 | C17 | H172 | 111.1° | 109.5° |
| C20 | C19 | N18 | 110.0° | 102.4° |
| C20 | C19 | H191 | 109.2° | 109.7° |
| C20 | C19 | H192 | 109.3° | 110.7° |
| C19 | C20 | O3 | 112.3° | 107.7° |
| C19 | C20 | O5 | 123.6° | 126.4° |
| N18 | C19 | H191 | 109.2° | 110.7° |
| N18 | C19 | H192 | 109.3° | 111.4° |
| C19 | N18 | C21 | 112.6° | 109.9° |
| H191 | C19 | H192 | 109.9° | 111.6° |
| O3 | C20 | O5 | 124.1° | 125.9° |
| C20 | O3 | CU | 111.6° | 94.7° |
| C22 | C21 | N18 | 112.0° | 119.3° |
| C22 | C21 | H211 | 108.1° | 103.9° |
| C22 | C21 | H212 | 108.7° | 111.9° |
| C21 | C22 | O4 | 112.1° | 113.6° |
| C21 | C22 | O6 | 123.5° | 122.9° |
| N18 | C21 | H211 | 108.1° | 104.6° |
| N18 | C21 | H212 | 108.6° | 114.0° |
| H211 | C21 | H212 | 111.4° | 100.3° |
| O4 | C22 | O6 | 124.4° | 123.5° |
| C22 | O4 | CU | 110.2° | 95.5° |
| S | N1 | HN11 | 109.5° | 120.0° |
| S | N1 | HN12 | 109.5° | 120.0° |
| N1 | S | O1 | 107.5° | 105.8° |
| N1 | S | O2 | 105.8° | 105.8° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| O1 | S | O2 | 115.1° | 125.3° |
| O3 | CU | O4 | 116.9° | 150.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.3° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.2° |
| C2 | C1 | C6 | H6 | 178.9° | 180.0° |
| C2 | C1 | C7 | C8 | 125.4° | 90.0° |
| C2 | C1 | C7 | H71 | 7.0° | 150.0° |
| C2 | C1 | C7 | H72 | 114.6° | 30.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C6 | C1 | C2 | H2 | 178.2° | 179.9° |
| C1 | C6 | C5 | C4 | 0.9° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.1° | 179.9° |
| C6 | C1 | C7 | C8 | 56.3° | 90.0° |
| C6 | C1 | C7 | H71 | 174.8° | 30.0° |
| C6 | C1 | C7 | H72 | 63.7° | 150.0° |
| C7 | C1 | C2 | C3 | 176.5° | 180.0° |
| C7 | C1 | C2 | H2 | 3.5° | 0.1° |
| C7 | C1 | C6 | C5 | 177.1° | 179.8° |
| C7 | C1 | C6 | H6 | 2.9° | 0.0° |
| C1 | C7 | C8 | H71 | 118.4° | 120.0° |
| C1 | C7 | C8 | H72 | 120.0° | 120.0° |
| C1 | C7 | H71 | H72 | 119.0° | 120.0° |
| C1 | C7 | C8 | N9 | 57.3° | 180.0° |
| C1 | C7 | C8 | H81 | 177.7° | 60.0° |
| C1 | C7 | C8 | H82 | 62.7° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.2° |
| C2 | C3 | C4 | S | 177.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | S | 179.4° | 179.8° |
| C3 | C4 | C5 | C6 | 2.4° | 0.4° |
| C3 | C4 | C5 | H5 | 177.6° | 180.0° |
| C3 | C4 | S | N1 | 97.8° | 89.9° |
| C3 | C4 | S | O1 | 20.0° | 22.7° |
| C3 | C4 | S | O2 | 147.1° | 157.4° |
| H3 | C3 | C4 | C5 | 178.3° | 179.7° |
| H3 | C3 | C4 | S | 2.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.1° | 179.8° |
| C5 | C4 | S | N1 | 82.7° | 90.3° |
| C5 | C4 | S | O1 | 159.5° | 157.1° |
| C5 | C4 | S | O2 | 32.3° | 22.3° |
| S | C4 | C5 | C6 | 177.1° | 179.8° |
| S | C4 | C5 | H5 | 2.9° | 0.2° |
| C4 | S | N1 | O1 | 119.5° | 112.6° |
| C4 | S | N1 | O2 | 117.0° | 112.6° |
| C4 | S | N1 | HN11 | 18.6° | 120.0° |
| C4 | S | N1 | HN12 | 138.6° | 59.8° |
| C4 | S | O1 | O2 | 123.6° | 123.1° |
| H5 | C5 | C6 | H6 | 0.9° | 0.2° |
| C8 | C7 | H71 | H72 | 119.0° | 120.0° |
| C7 | C8 | N9 | H81 | 120.3° | 120.0° |
| C7 | C8 | N9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 120.2° | 120.0° |
| C7 | C8 | N9 | C10 | 179.3° | 180.0° |
| C7 | C8 | N9 | HN9 | 0.7° | 0.0° |
| H71 | C7 | C8 | N9 | 61.1° | 60.0° |
| H71 | C7 | C8 | H81 | 59.2° | 180.0° |
| H71 | C7 | C8 | H82 | 178.9° | 60.0° |
| H72 | C7 | C8 | N9 | 177.3° | 60.0° |
| H72 | C7 | C8 | H81 | 62.3° | 60.0° |
| H72 | C7 | C8 | H82 | 57.3° | 180.0° |
| N9 | C8 | H81 | H82 | 120.2° | 120.0° |
| C8 | N9 | C10 | C13 | 3.7° | 180.0° |
| C8 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C8 | N9 | C10 | O10 | 175.7° | 0.1° |
| H81 | C8 | N9 | C10 | 60.4° | 60.0° |
| H81 | C8 | N9 | HN9 | 119.6° | 120.0° |
| H82 | C8 | N9 | C10 | 59.2° | 60.0° |
| H82 | C8 | N9 | HN9 | 120.7° | 120.0° |
| C14 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C14 | C13 | C10 | 179.0° | 179.7° |
| C16 | C14 | C13 | C11 | 1.3° | 0.5° |
| C14 | C16 | C15 | C12 | 0.8° | 0.3° |
| C16 | C14 | C13 | H14 | 180.0° | 179.5° |
| C14 | C16 | C15 | C17 | 179.9° | 179.7° |
| C16 | C15 | C12 | C11 | 0.5° | 0.0° |
| C16 | C15 | C12 | C17 | 179.1° | 180.0° |
| C16 | C15 | C12 | H12 | 179.5° | 180.0° |
| C15 | C16 | C14 | C13 | 0.1° | 0.5° |
| C15 | C16 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C17 | N18 | 56.5° | 95.4° |
| C16 | C15 | C17 | H171 | 62.7° | 24.6° |
| C16 | C15 | C17 | H172 | 176.5° | 144.6° |
| H16 | C16 | C15 | C12 | 179.2° | 180.0° |
| H16 | C16 | C14 | C13 | 180.0° | 179.8° |
| H16 | C16 | C14 | H14 | 0.0° | 0.2° |
| H16 | C16 | C15 | C17 | 0.1° | 0.0° |
| C13 | C10 | N9 | O10 | 179.4° | 179.9° |
| C10 | C13 | C11 | C12 | 179.2° | 180.0° |
| C10 | C13 | C11 | C14 | 177.7° | 179.8° |
| C10 | C13 | C11 | H11 | 0.8° | 0.1° |
| C10 | C13 | C14 | H14 | 1.1° | 0.2° |
| C13 | C10 | N9 | HN9 | 176.3° | 0.1° |
| N9 | C10 | C13 | C11 | 104.1° | 180.0° |
| N9 | C10 | C13 | C14 | 78.2° | 0.2° |
| O10 | C10 | C13 | C11 | 75.3° | 0.1° |
| O10 | C10 | C13 | C14 | 102.4° | 179.7° |
| O10 | C10 | N9 | HN9 | 4.4° | 180.0° |
| C12 | C11 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C15 | H12 | 180.0° | 180.0° |
| C12 | C11 | C13 | C14 | 1.5° | 0.2° |
| C11 | C12 | C15 | C17 | 179.6° | 180.0° |
| C13 | C11 | C12 | C15 | 0.6° | 0.0° |
| C13 | C11 | C12 | H12 | 179.4° | 179.9° |
| C11 | C13 | C14 | H14 | 178.8° | 180.0° |
| H11 | C11 | C12 | C15 | 179.4° | 180.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
| H11 | C11 | C13 | C14 | 178.5° | 179.8° |
| C12 | C15 | C17 | N18 | 124.5° | 84.7° |
| C12 | C15 | C17 | H171 | 116.4° | 155.4° |
| C12 | C15 | C17 | H172 | 4.5° | 35.4° |
| H12 | C12 | C15 | C17 | 0.4° | 0.0° |
| C15 | C17 | N18 | H171 | 119.1° | 120.0° |
| C15 | C17 | N18 | H172 | 120.0° | 120.1° |
| C15 | C17 | H171 | H172 | 119.4° | 120.0° |
| C15 | C17 | N18 | C19 | 61.4° | 75.7° |
| C15 | C17 | N18 | C21 | 171.8° | 165.1° |
| N18 | C17 | H171 | H172 | 119.4° | 120.0° |
| C17 | N18 | C19 | C20 | 119.2° | 156.6° |
| C17 | N18 | C19 | C21 | 125.6° | 118.5° |
| C17 | N18 | C19 | H191 | 0.6° | 86.5° |
| C17 | N18 | C19 | H192 | 120.9° | 38.3° |
| C17 | N18 | C21 | C22 | 171.5° | 31.9° |
| C17 | N18 | C21 | H211 | 69.6° | 83.6° |
| C17 | N18 | C21 | H212 | 51.5° | 167.8° |
| H171 | C17 | N18 | C19 | 179.5° | 44.3° |
| H171 | C17 | N18 | C21 | 52.7° | 74.9° |
| H172 | C17 | N18 | C19 | 58.6° | 164.2° |
| H172 | C17 | N18 | C21 | 68.2° | 45.1° |
| C20 | C19 | N18 | H191 | 119.8° | 116.9° |
| C20 | C19 | N18 | H192 | 120.0° | 118.3° |
| C20 | C19 | H191 | H192 | 119.8° | 123.0° |
| C19 | C20 | O3 | O5 | 179.0° | 179.4° |
| C20 | C19 | N18 | C21 | 115.2° | 38.0° |
| C19 | C20 | O3 | CU | 87.4° | 67.3° |
| N18 | C19 | H191 | H192 | 119.9° | 124.7° |
| N18 | C19 | C20 | O3 | 93.3° | 119.2° |
| N18 | C19 | C20 | O5 | 87.8° | 61.4° |
| C19 | N18 | C21 | C22 | 61.8° | 85.8° |
| C19 | N18 | C21 | H211 | 57.2° | 158.7° |
| C19 | N18 | C21 | H212 | 178.2° | 50.1° |
| H191 | C19 | C20 | O3 | 146.9° | 123.2° |
| H191 | C19 | C20 | O5 | 32.0° | 56.2° |
| H191 | C19 | N18 | C21 | 125.0° | 154.9° |
| H192 | C19 | C20 | O3 | 26.7° | 0.4° |
| H192 | C19 | C20 | O5 | 152.2° | 179.8° |
| H192 | C19 | N18 | C21 | 4.7° | 80.3° |
| C20 | O3 | CU | O4 | 68.6° | 87.7° |
| O5 | C20 | O3 | CU | 93.6° | 113.3° |
| C22 | C21 | N18 | H211 | 118.9° | 115.6° |
| C22 | C21 | N18 | H212 | 120.0° | 135.9° |
| C22 | C21 | H211 | H212 | 119.3° | 115.8° |
| C21 | C22 | O4 | O6 | 179.8° | 179.7° |
| C21 | C22 | O4 | CU | 103.6° | 36.3° |
| N18 | C21 | H211 | H212 | 119.3° | 118.3° |
| N18 | C21 | C22 | O4 | 61.4° | 64.8° |
| N18 | C21 | C22 | O6 | 118.5° | 115.5° |
| H211 | C21 | C22 | O4 | 179.7° | 179.3° |
| H211 | C21 | C22 | O6 | 0.4° | 0.3° |
| H212 | C21 | C22 | O4 | 58.6° | 71.9° |
| H212 | C21 | C22 | O6 | 121.5° | 107.8° |
| C22 | O4 | CU | O3 | 17.8° | 120.5° |
| O6 | C22 | O4 | CU | 76.2° | 143.4° |
| S | N1 | HN11 | HN12 | 120.0° | 179.8° |
| N1 | S | O1 | O2 | 117.6° | 123.1° |
| HN11 | N1 | S | O1 | 138.1° | 7.4° |
| HN11 | N1 | S | O2 | 98.4° | 127.4° |
| HN12 | N1 | S | O1 | 101.9° | 172.4° |
| HN12 | N1 | S | O2 | 21.7° | 52.8° |
