BH7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.50Å | |
N1 | C5 | sing | 1.34Å | 1.39Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | C6 | sing | 1.54Å | 1.54Å | |
C2 | H21A | sing | 1.09Å | 1.11Å | |
C3 | N4 | sing | 1.47Å | 1.47Å | |
C3 | C8 | sing | 1.54Å | 1.59Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
N4 | C5 | sing | 1.34Å | 1.38Å | |
N4 | HN4 | sing | 0.97Å | 1.02Å | |
C5 | O9 | doub | 1.22Å | 1.19Å | |
C6 | S7 | sing | 1.85Å | 1.83Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
S7 | C8 | sing | 1.84Å | 1.80Å | |
C8 | C10 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C10 | H10 | sing | 1.09Å | 1.11Å | |
C10 | H11 | sing | 1.09Å | 1.11Å | |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | H12 | sing | 1.09Å | 1.11Å | |
C11 | H13 | sing | 1.09Å | 1.11Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | H14 | sing | 1.09Å | 1.11Å | |
C12 | H15 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.51Å | 1.53Å | |
C13 | H16 | sing | 1.09Å | 1.11Å | |
C13 | H17 | sing | 1.09Å | 1.12Å | |
C14 | O15 | doub | 1.21Å | 1.21Å | |
C14 | N16 | sing | 1.35Å | 1.40Å | |
N16 | C17 | sing | 1.46Å | 1.53Å | |
N16 | H18 | sing | 0.97Å | 1.02Å | |
C17 | C18 | sing | 1.53Å | 1.56Å | |
C17 | H19 | sing | 1.09Å | 1.11Å | |
C17 | H20 | sing | 1.09Å | 1.11Å | |
C18 | C19 | sing | 1.53Å | 1.58Å | |
C18 | H21 | sing | 1.09Å | 1.12Å | |
C18 | H22 | sing | 1.09Å | 1.11Å | |
C19 | C20 | sing | 1.53Å | 1.58Å | |
C19 | H23 | sing | 1.09Å | 1.12Å | |
C19 | H24 | sing | 1.09Å | 1.12Å | |
C20 | C21 | sing | 1.53Å | 1.55Å | |
C20 | H25 | sing | 1.09Å | 1.11Å | |
C20 | H26 | sing | 1.09Å | 1.11Å | |
C21 | C22 | sing | 1.51Å | 1.54Å | |
C21 | H27 | sing | 1.09Å | 1.12Å | |
C21 | H28 | sing | 1.09Å | 1.11Å | |
C22 | O23 | sing | 1.34Å | 1.24Å | |
C22 | O24 | doub | 1.21Å | 1.37Å | |
O23 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C5 | 111.9° | 109.0° |
C2 | N1 | HN1 | 111.3° | 125.5° |
N1 | C2 | C3 | 103.4° | 104.1° |
N1 | C2 | C6 | 115.2° | 109.1° |
N1 | C2 | H21A | 110.0° | 110.0° |
C5 | N1 | HN1 | 111.3° | 125.5° |
N1 | C5 | N4 | 107.5° | 113.9° |
N1 | C5 | O9 | 127.1° | 123.0° |
C3 | C2 | C6 | 109.9° | 113.7° |
C3 | C2 | H21A | 115.2° | 109.7° |
C2 | C3 | N4 | 103.8° | 104.0° |
C2 | C3 | C8 | 111.5° | 113.6° |
C2 | C3 | H31 | 113.5° | 110.0° |
C6 | C2 | H21A | 103.5° | 110.1° |
C2 | C6 | S7 | 105.0° | 101.4° |
C2 | C6 | H61 | 113.9° | 111.0° |
C2 | C6 | H62 | 113.9° | 111.0° |
N4 | C3 | C8 | 114.0° | 109.1° |
N4 | C3 | H31 | 111.1° | 110.1° |
C3 | N4 | C5 | 113.4° | 109.1° |
C3 | N4 | HN4 | 126.2° | 125.5° |
C8 | C3 | H31 | 103.2° | 109.8° |
C3 | C8 | S7 | 103.1° | 101.5° |
C3 | C8 | C10 | 115.0° | 111.0° |
C3 | C8 | H81 | 112.1° | 111.1° |
C5 | N4 | HN4 | 120.4° | 125.5° |
N4 | C5 | O9 | 125.4° | 123.1° |
S7 | C6 | H61 | 113.9° | 111.1° |
S7 | C6 | H62 | 113.9° | 111.1° |
C6 | S7 | C8 | 93.3° | 97.4° |
H61 | C6 | H62 | 96.6° | 110.9° |
S7 | C8 | C10 | 114.7° | 111.0° |
S7 | C8 | H81 | 112.4° | 111.0° |
C10 | C8 | H81 | 99.9° | 110.9° |
C8 | C10 | C11 | 109.9° | 109.5° |
C8 | C10 | H10 | 112.1° | 109.4° |
C8 | C10 | H11 | 112.0° | 109.5° |
C11 | C10 | H10 | 112.0° | 109.4° |
C11 | C10 | H11 | 112.1° | 109.5° |
C10 | C11 | C12 | 111.6° | 109.5° |
C10 | C11 | H12 | 111.4° | 109.5° |
C10 | C11 | H13 | 111.4° | 109.5° |
H10 | C10 | H11 | 98.3° | 109.5° |
C12 | C11 | H12 | 111.4° | 109.5° |
C12 | C11 | H13 | 111.4° | 109.4° |
C11 | C12 | C13 | 111.8° | 109.5° |
C11 | C12 | H14 | 111.3° | 109.5° |
C11 | C12 | H15 | 111.3° | 109.5° |
H12 | C11 | H13 | 98.9° | 109.5° |
C13 | C12 | H14 | 111.4° | 109.5° |
C13 | C12 | H15 | 111.3° | 109.5° |
C12 | C13 | C14 | 115.5° | 109.5° |
C12 | C13 | H16 | 110.0° | 109.5° |
C12 | C13 | H17 | 110.0° | 109.5° |
H14 | C12 | H15 | 99.0° | 109.4° |
C14 | C13 | H16 | 110.0° | 109.4° |
C14 | C13 | H17 | 110.0° | 109.5° |
C13 | C14 | O15 | 121.1° | 119.9° |
C13 | C14 | N16 | 115.5° | 120.1° |
H16 | C13 | H17 | 100.2° | 109.4° |
O15 | C14 | N16 | 123.4° | 120.0° |
C14 | N16 | C17 | 125.7° | 120.1° |
C14 | N16 | H18 | 112.6° | 120.0° |
C17 | N16 | H18 | 121.7° | 119.9° |
N16 | C17 | C18 | 115.3° | 109.6° |
N16 | C17 | H19 | 110.1° | 109.4° |
N16 | C17 | H20 | 110.1° | 109.5° |
C18 | C17 | H19 | 110.1° | 109.4° |
C18 | C17 | H20 | 110.1° | 109.5° |
C17 | C18 | C19 | 114.1° | 109.5° |
C17 | C18 | H21 | 110.5° | 109.5° |
C17 | C18 | H22 | 110.5° | 109.5° |
H19 | C17 | H20 | 100.1° | 109.5° |
C19 | C18 | H21 | 110.5° | 109.5° |
C19 | C18 | H22 | 110.5° | 109.4° |
C18 | C19 | C20 | 114.8° | 109.5° |
C18 | C19 | H23 | 110.2° | 109.5° |
C18 | C19 | H24 | 110.3° | 109.5° |
H21 | C18 | H22 | 99.8° | 109.4° |
C20 | C19 | H23 | 110.2° | 109.4° |
C20 | C19 | H24 | 110.2° | 109.5° |
C19 | C20 | C21 | 113.1° | 109.5° |
C19 | C20 | H25 | 110.9° | 109.4° |
C19 | C20 | H26 | 110.9° | 109.5° |
H23 | C19 | H24 | 100.0° | 109.4° |
C21 | C20 | H25 | 110.9° | 109.5° |
C21 | C20 | H26 | 110.9° | 109.5° |
C20 | C21 | C22 | 113.3° | 109.5° |
C20 | C21 | H27 | 110.8° | 109.5° |
C20 | C21 | H28 | 110.8° | 109.4° |
H25 | C20 | H26 | 99.4° | 109.4° |
C22 | C21 | H27 | 110.8° | 109.5° |
C22 | C21 | H28 | 110.8° | 109.4° |
C21 | C22 | O23 | 128.4° | 120.0° |
C21 | C22 | O24 | 110.7° | 120.0° |
H27 | C21 | H28 | 99.5° | 109.5° |
O23 | C22 | O24 | 120.8° | 119.9° |
C22 | O23 | H29 | 128.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C5 | HN1 | 125.2° | 180.0° |
N1 | C2 | C3 | C6 | 123.5° | 118.5° |
N1 | C2 | C3 | H21A | 120.1° | 117.7° |
N1 | C2 | C6 | H21A | 120.1° | 120.8° |
N1 | C2 | C3 | N4 | 0.4° | 0.0° |
N1 | C2 | C3 | C8 | 122.8° | 118.5° |
N1 | C2 | C3 | H31 | 121.1° | 117.9° |
C2 | N1 | C5 | N4 | 0.5° | 0.0° |
C2 | N1 | C5 | O9 | 179.7° | 180.0° |
N1 | C2 | C6 | S7 | 89.6° | 93.3° |
N1 | C2 | C6 | H61 | 35.7° | 24.8° |
N1 | C2 | C6 | H62 | 145.2° | 148.7° |
C5 | N1 | C2 | C3 | 0.6° | 0.0° |
C5 | N1 | C2 | C6 | 120.5° | 121.6° |
C5 | N1 | C2 | H21A | 123.0° | 117.5° |
N1 | C5 | N4 | C3 | 0.3° | 0.0° |
N1 | C5 | N4 | O9 | 179.8° | 180.0° |
N1 | C5 | N4 | HN4 | 179.7° | 180.0° |
HN1 | N1 | C2 | C3 | 125.8° | 180.0° |
HN1 | N1 | C2 | C6 | 114.2° | 58.4° |
HN1 | N1 | C2 | H21A | 2.2° | 62.5° |
HN1 | N1 | C5 | N4 | 125.8° | 180.0° |
HN1 | N1 | C5 | O9 | 54.4° | 0.0° |
C3 | C2 | C6 | H21A | 123.6° | 123.6° |
C2 | C3 | N4 | C8 | 121.5° | 121.6° |
C2 | C3 | N4 | H31 | 122.4° | 117.9° |
C2 | C3 | C8 | H31 | 122.3° | 123.7° |
C2 | C3 | N4 | C5 | 0.1° | 0.0° |
C2 | C3 | N4 | HN4 | 179.9° | 180.0° |
C3 | C2 | C6 | S7 | 26.7° | 22.4° |
C3 | C2 | C6 | H61 | 152.0° | 140.4° |
C3 | C2 | C6 | H62 | 98.5° | 95.7° |
C2 | C3 | C8 | S7 | 25.8° | 22.3° |
C2 | C3 | C8 | C10 | 151.3° | 140.4° |
C2 | C3 | C8 | H81 | 95.4° | 95.7° |
C6 | C2 | C3 | N4 | 123.9° | 118.5° |
C6 | C2 | C3 | C8 | 0.7° | 0.0° |
C6 | C2 | C3 | H31 | 115.4° | 123.5° |
C2 | C6 | S7 | H61 | 125.3° | 118.0° |
C2 | C6 | S7 | H62 | 125.2° | 118.0° |
C2 | C6 | H61 | H62 | 119.8° | 124.0° |
C2 | C6 | S7 | C8 | 37.9° | 31.8° |
H21A | C2 | C3 | N4 | 119.7° | 117.7° |
H21A | C2 | C3 | C8 | 117.2° | 123.8° |
H21A | C2 | C3 | H31 | 1.0° | 0.2° |
H21A | C2 | C6 | S7 | 150.3° | 145.9° |
H21A | C2 | C6 | H61 | 84.4° | 96.0° |
H21A | C2 | C6 | H62 | 25.1° | 27.9° |
N4 | C3 | C8 | H31 | 120.6° | 120.7° |
C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
C3 | N4 | C5 | O9 | 179.9° | 180.0° |
N4 | C3 | C8 | S7 | 91.3° | 93.2° |
N4 | C3 | C8 | C10 | 34.2° | 24.8° |
N4 | C3 | C8 | H81 | 147.4° | 148.7° |
C8 | C3 | N4 | C5 | 121.4° | 121.6° |
C8 | C3 | N4 | HN4 | 58.5° | 58.4° |
C3 | C8 | S7 | C6 | 36.3° | 31.8° |
C3 | C8 | S7 | C10 | 125.7° | 118.1° |
C3 | C8 | S7 | H81 | 121.0° | 118.1° |
C3 | C8 | C10 | H81 | 120.2° | 124.0° |
C3 | C8 | C10 | C11 | 178.6° | 176.7° |
C3 | C8 | C10 | H10 | 53.3° | 63.3° |
C3 | C8 | C10 | H11 | 56.1° | 56.7° |
H31 | C3 | N4 | C5 | 122.4° | 117.9° |
H31 | C3 | N4 | HN4 | 57.6° | 62.1° |
H31 | C3 | C8 | S7 | 148.1° | 146.0° |
H31 | C3 | C8 | C10 | 86.4° | 95.9° |
H31 | C3 | C8 | H81 | 26.8° | 28.0° |
HN4 | N4 | C5 | O9 | 0.1° | 0.0° |
S7 | C6 | H61 | H62 | 119.8° | 124.0° |
C6 | S7 | C8 | C10 | 162.0° | 149.9° |
C6 | S7 | C8 | H81 | 84.7° | 86.3° |
H61 | C6 | S7 | C8 | 163.1° | 149.8° |
H62 | C6 | S7 | C8 | 87.4° | 86.2° |
S7 | C8 | C10 | H81 | 120.5° | 123.9° |
S7 | C8 | C10 | C11 | 62.1° | 64.7° |
S7 | C8 | C10 | H10 | 172.6° | 175.4° |
S7 | C8 | C10 | H11 | 63.2° | 55.4° |
C8 | C10 | C11 | H10 | 125.3° | 120.0° |
C8 | C10 | C11 | H11 | 125.3° | 120.0° |
C8 | C10 | H10 | H11 | 117.9° | 120.0° |
C8 | C10 | C11 | C12 | 149.3° | 180.0° |
C8 | C10 | C11 | H12 | 85.4° | 60.0° |
C8 | C10 | C11 | H13 | 24.0° | 60.0° |
H81 | C8 | C10 | C11 | 58.3° | 59.3° |
H81 | C8 | C10 | H10 | 66.9° | 60.7° |
H81 | C8 | C10 | H11 | 176.4° | 179.3° |
C11 | C10 | H10 | H11 | 117.9° | 120.0° |
C10 | C11 | C12 | H12 | 125.3° | 120.0° |
C10 | C11 | C12 | H13 | 125.3° | 120.0° |
C10 | C11 | H12 | H13 | 117.3° | 120.0° |
C10 | C11 | C12 | C13 | 178.3° | 180.0° |
C10 | C11 | C12 | H14 | 53.0° | 60.0° |
C10 | C11 | C12 | H15 | 56.4° | 60.0° |
H10 | C10 | C11 | C12 | 24.0° | 60.0° |
H10 | C10 | C11 | H12 | 149.3° | 179.9° |
H10 | C10 | C11 | H13 | 101.3° | 60.0° |
H11 | C10 | C11 | C12 | 85.4° | 60.0° |
H11 | C10 | C11 | H12 | 39.9° | 60.1° |
H11 | C10 | C11 | H13 | 149.3° | 180.0° |
C12 | C11 | H12 | H13 | 117.3° | 120.0° |
C11 | C12 | C13 | H14 | 125.3° | 120.0° |
C11 | C12 | C13 | H15 | 125.3° | 120.0° |
C11 | C12 | H14 | H15 | 117.2° | 120.0° |
C11 | C12 | C13 | C14 | 99.0° | 180.0° |
C11 | C12 | C13 | H16 | 135.8° | 60.0° |
C11 | C12 | C13 | H17 | 26.3° | 60.0° |
H12 | C11 | C12 | C13 | 56.4° | 60.0° |
H12 | C11 | C12 | H14 | 178.3° | 180.0° |
H12 | C11 | C12 | H15 | 68.8° | 60.1° |
H13 | C11 | C12 | C13 | 53.0° | 60.0° |
H13 | C11 | C12 | H14 | 72.3° | 60.0° |
H13 | C11 | C12 | H15 | 178.3° | 180.0° |
C13 | C12 | H14 | H15 | 117.2° | 120.0° |
C12 | C13 | C14 | H16 | 125.3° | 120.0° |
C12 | C13 | C14 | H17 | 125.3° | 120.0° |
C12 | C13 | H16 | H17 | 115.8° | 120.0° |
C12 | C13 | C14 | O15 | 144.0° | 0.0° |
C12 | C13 | C14 | N16 | 36.4° | 180.0° |
H14 | C12 | C13 | C14 | 26.3° | 60.0° |
H14 | C12 | C13 | H16 | 99.0° | 180.0° |
H14 | C12 | C13 | H17 | 151.6° | 60.0° |
H15 | C12 | C13 | C14 | 135.8° | 60.0° |
H15 | C12 | C13 | H16 | 10.5° | 60.0° |
H15 | C12 | C13 | H17 | 98.9° | 180.0° |
C14 | C13 | H16 | H17 | 115.8° | 120.0° |
C13 | C14 | O15 | N16 | 179.6° | 180.0° |
C13 | C14 | N16 | C17 | 179.3° | 180.0° |
C13 | C14 | N16 | H18 | 0.7° | 0.0° |
H16 | C13 | C14 | O15 | 90.7° | 120.0° |
H16 | C13 | C14 | N16 | 88.9° | 60.0° |
H17 | C13 | C14 | O15 | 18.7° | 120.0° |
H17 | C13 | C14 | N16 | 161.7° | 60.0° |
O15 | C14 | N16 | C17 | 0.3° | 0.0° |
O15 | C14 | N16 | H18 | 179.7° | 180.0° |
C14 | N16 | C17 | H18 | 180.0° | 180.0° |
C14 | N16 | C17 | C18 | 100.7° | 180.0° |
C14 | N16 | C17 | H19 | 134.1° | 60.0° |
C14 | N16 | C17 | H20 | 24.6° | 60.0° |
N16 | C17 | C18 | H19 | 125.3° | 120.0° |
N16 | C17 | C18 | H20 | 125.3° | 120.0° |
N16 | C17 | H19 | H20 | 115.9° | 120.0° |
N16 | C17 | C18 | C19 | 163.2° | 180.0° |
N16 | C17 | C18 | H21 | 37.9° | 59.9° |
N16 | C17 | C18 | H22 | 71.6° | 60.0° |
H18 | N16 | C17 | C18 | 79.3° | 0.0° |
H18 | N16 | C17 | H19 | 46.0° | 120.0° |
H18 | N16 | C17 | H20 | 155.4° | 120.0° |
C18 | C17 | H19 | H20 | 115.9° | 120.0° |
C17 | C18 | C19 | H21 | 125.3° | 120.0° |
C17 | C18 | C19 | H22 | 125.3° | 120.0° |
C17 | C18 | H21 | H22 | 116.4° | 120.0° |
C17 | C18 | C19 | C20 | 36.1° | 180.0° |
C17 | C18 | C19 | H23 | 161.3° | 60.0° |
C17 | C18 | C19 | H24 | 89.2° | 60.0° |
H19 | C17 | C18 | C19 | 71.6° | 60.0° |
H19 | C17 | C18 | H21 | 163.2° | 179.9° |
H19 | C17 | C18 | H22 | 53.7° | 60.0° |
H20 | C17 | C18 | C19 | 37.9° | 60.0° |
H20 | C17 | C18 | H21 | 87.3° | 60.1° |
H20 | C17 | C18 | H22 | 163.2° | 180.0° |
C19 | C18 | H21 | H22 | 116.4° | 120.0° |
C18 | C19 | C20 | H23 | 125.2° | 120.0° |
C18 | C19 | C20 | H24 | 125.3° | 120.0° |
C18 | C19 | H23 | H24 | 116.1° | 120.0° |
C18 | C19 | C20 | C21 | 77.6° | 180.0° |
C18 | C19 | C20 | H25 | 157.1° | 60.0° |
C18 | C19 | C20 | H26 | 47.6° | 59.9° |
H21 | C18 | C19 | C20 | 89.2° | 60.0° |
H21 | C18 | C19 | H23 | 36.1° | 180.0° |
H21 | C18 | C19 | H24 | 145.5° | 60.1° |
H22 | C18 | C19 | C20 | 161.3° | 60.0° |
H22 | C18 | C19 | H23 | 73.4° | 60.0° |
H22 | C18 | C19 | H24 | 36.1° | 180.0° |
C20 | C19 | H23 | H24 | 116.1° | 120.0° |
C19 | C20 | C21 | H25 | 125.3° | 120.0° |
C19 | C20 | C21 | H26 | 125.2° | 120.1° |
C19 | C20 | H25 | H26 | 116.7° | 120.0° |
C19 | C20 | C21 | C22 | 179.8° | 179.9° |
C19 | C20 | C21 | H27 | 54.5° | 60.0° |
C19 | C20 | C21 | H28 | 54.9° | 60.0° |
H23 | C19 | C20 | C21 | 47.6° | 60.0° |
H23 | C19 | C20 | H25 | 77.7° | 180.0° |
H23 | C19 | C20 | H26 | 172.9° | 60.1° |
H24 | C19 | C20 | C21 | 157.1° | 60.0° |
H24 | C19 | C20 | H25 | 31.8° | 60.1° |
H24 | C19 | C20 | H26 | 77.6° | 180.0° |
C21 | C20 | H25 | H26 | 116.8° | 120.0° |
C20 | C21 | C22 | H27 | 125.3° | 120.0° |
C20 | C21 | C22 | H28 | 125.3° | 120.0° |
C20 | C21 | H27 | H28 | 116.6° | 120.0° |
C20 | C21 | C22 | O23 | 91.6° | 180.0° |
C20 | C21 | C22 | O24 | 88.2° | 0.0° |
H25 | C20 | C21 | C22 | 54.9° | 59.9° |
H25 | C20 | C21 | H27 | 179.8° | 180.0° |
H25 | C20 | C21 | H28 | 70.3° | 60.0° |
H26 | C20 | C21 | C22 | 54.5° | 60.0° |
H26 | C20 | C21 | H27 | 70.8° | 60.1° |
H26 | C20 | C21 | H28 | 179.8° | 179.9° |
C22 | C21 | H27 | H28 | 116.7° | 120.0° |
C21 | C22 | O23 | O24 | 179.8° | 180.0° |
C21 | C22 | O23 | H29 | 180.0° | 180.0° |
H27 | C21 | C22 | O23 | 143.1° | 60.0° |
H27 | C21 | C22 | O24 | 37.1° | 120.0° |
H28 | C21 | C22 | O23 | 33.7° | 60.0° |
H28 | C21 | C22 | O24 | 146.5° | 120.0° |
O24 | C22 | O23 | H29 | 0.2° | 0.0° |