7PG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OXT | C1 | sing | 1.42Å | 1.48Å | |
OXT | HOXT | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.52Å | 1.56Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | O1 | sing | 1.42Å | 1.43Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
O1 | C3 | sing | 1.42Å | 1.46Å | |
C3 | C4 | sing | 1.52Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | O2 | sing | 1.42Å | 1.43Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
O2 | C5 | sing | 1.42Å | 1.44Å | |
C5 | C6 | sing | 1.52Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | O3 | sing | 1.42Å | 1.44Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O3 | C7 | sing | 1.42Å | 1.44Å | |
C7 | C8 | sing | 1.52Å | 1.53Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | O4 | sing | 1.42Å | 1.44Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
O4 | C9 | sing | 1.42Å | 1.43Å | |
C9 | C10 | sing | 1.52Å | 1.52Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | O5 | sing | 1.42Å | 1.43Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
O5 | C11 | sing | 1.42Å | 1.43Å | |
C11 | C12 | sing | 1.52Å | 1.53Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | O6 | sing | 1.42Å | 1.44Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
O6 | C13 | sing | 1.42Å | 1.43Å | |
C13 | C14 | sing | 1.52Å | 1.53Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | O7 | sing | 1.42Å | 1.44Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
O7 | C15 | sing | 1.42Å | 1.43Å | |
C15 | C16 | sing | 1.52Å | 1.53Å | |
C15 | H151 | sing | 1.10Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | O8 | sing | 1.42Å | 1.44Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
O8 | C17 | sing | 1.42Å | 1.43Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | OXT | HOXT | 109.5° | 106.7° |
OXT | C1 | C2 | 106.5° | 109.0° |
OXT | C1 | H11 | 110.5° | 108.2° |
OXT | C1 | H12 | 111.1° | 108.3° |
C2 | C1 | H11 | 110.5° | 111.1° |
C2 | C1 | H12 | 111.1° | 110.4° |
C1 | C2 | O1 | 111.2° | 109.1° |
C1 | C2 | H21 | 108.9° | 111.1° |
C1 | C2 | H22 | 108.6° | 110.5° |
H11 | C1 | H12 | 107.2° | 109.7° |
O1 | C2 | H21 | 108.9° | 108.1° |
O1 | C2 | H22 | 108.5° | 108.2° |
C2 | O1 | C3 | 110.9° | 111.5° |
H21 | C2 | H22 | 110.8° | 109.7° |
O1 | C3 | C4 | 107.7° | 109.0° |
O1 | C3 | H31 | 110.1° | 108.2° |
O1 | C3 | H32 | 110.4° | 108.2° |
C4 | C3 | H31 | 110.1° | 111.1° |
C4 | C3 | H32 | 110.4° | 110.5° |
C3 | C4 | O2 | 113.5° | 109.1° |
C3 | C4 | H41 | 108.2° | 111.1° |
C3 | C4 | H42 | 107.2° | 110.5° |
H31 | C3 | H32 | 108.1° | 109.8° |
O2 | C4 | H41 | 108.2° | 108.2° |
O2 | C4 | H42 | 107.3° | 108.2° |
C4 | O2 | C5 | 118.2° | 111.5° |
H41 | C4 | H42 | 112.7° | 109.7° |
O2 | C5 | C6 | 116.1° | 109.1° |
O2 | C5 | H51 | 107.3° | 108.2° |
O2 | C5 | H52 | 105.8° | 108.3° |
C6 | C5 | H51 | 107.3° | 111.1° |
C6 | C5 | H52 | 105.8° | 110.5° |
C5 | C6 | O3 | 109.9° | 109.0° |
C5 | C6 | H61 | 109.3° | 111.2° |
C5 | C6 | H62 | 109.2° | 110.5° |
H51 | C5 | H52 | 114.8° | 109.7° |
O3 | C6 | H61 | 109.3° | 108.2° |
O3 | C6 | H62 | 109.2° | 108.2° |
C6 | O3 | C7 | 113.2° | 111.5° |
H61 | C6 | H62 | 109.8° | 109.7° |
O3 | C7 | C8 | 110.2° | 109.0° |
O3 | C7 | H71 | 109.2° | 108.1° |
O3 | C7 | H72 | 109.1° | 108.2° |
C8 | C7 | H71 | 109.2° | 111.2° |
C8 | C7 | H72 | 109.0° | 110.5° |
C7 | C8 | O4 | 110.5° | 109.0° |
C7 | C8 | H81 | 109.1° | 111.1° |
C7 | C8 | H82 | 108.9° | 110.5° |
H71 | C7 | H72 | 110.1° | 109.7° |
O4 | C8 | H81 | 109.2° | 108.2° |
O4 | C8 | H82 | 108.9° | 108.3° |
C8 | O4 | C9 | 111.8° | 111.5° |
H81 | C8 | H82 | 110.3° | 109.7° |
O4 | C9 | C10 | 109.5° | 109.0° |
O4 | C9 | H91 | 109.5° | 108.1° |
O4 | C9 | H92 | 109.4° | 108.3° |
C10 | C9 | H91 | 109.5° | 111.1° |
C10 | C9 | H92 | 109.4° | 110.5° |
C9 | C10 | O5 | 110.8° | 109.0° |
C9 | C10 | H101 | 109.0° | 111.1° |
C9 | C10 | H102 | 108.8° | 110.5° |
H91 | C9 | H92 | 109.5° | 109.7° |
O5 | C10 | H101 | 109.0° | 108.1° |
O5 | C10 | H102 | 108.7° | 108.2° |
C10 | O5 | C11 | 111.1° | 111.5° |
H101 | C10 | H102 | 110.5° | 109.8° |
O5 | C11 | C12 | 112.8° | 109.0° |
O5 | C11 | H111 | 108.4° | 108.2° |
O5 | C11 | H112 | 107.6° | 108.2° |
C12 | C11 | H111 | 108.4° | 111.2° |
C12 | C11 | H112 | 107.6° | 110.5° |
C11 | C12 | O6 | 109.9° | 109.1° |
C11 | C12 | H121 | 109.3° | 111.2° |
C11 | C12 | H122 | 109.2° | 110.5° |
H111 | C11 | H112 | 112.1° | 109.7° |
O6 | C12 | H121 | 109.3° | 108.1° |
O6 | C12 | H122 | 109.3° | 108.2° |
C12 | O6 | C13 | 114.5° | 111.5° |
H121 | C12 | H122 | 109.8° | 109.6° |
O6 | C13 | C14 | 109.5° | 109.1° |
O6 | C13 | H131 | 109.5° | 108.1° |
O6 | C13 | H132 | 109.5° | 108.2° |
C14 | C13 | H131 | 109.5° | 111.2° |
C14 | C13 | H132 | 109.5° | 110.5° |
C13 | C14 | O7 | 108.7° | 109.0° |
C13 | C14 | H141 | 109.7° | 111.2° |
C13 | C14 | H142 | 109.9° | 110.5° |
H131 | C13 | H132 | 109.5° | 109.7° |
O7 | C14 | H141 | 109.7° | 108.1° |
O7 | C14 | H142 | 109.9° | 108.3° |
C14 | O7 | C15 | 114.1° | 111.5° |
H141 | C14 | H142 | 108.9° | 109.7° |
O7 | C15 | C16 | 109.4° | 109.0° |
O7 | C15 | H151 | 109.5° | 108.1° |
O7 | C15 | H152 | 109.5° | 108.3° |
C16 | C15 | H151 | 109.5° | 111.1° |
C16 | C15 | H152 | 109.5° | 110.5° |
C15 | C16 | O8 | 110.2° | 109.0° |
C15 | C16 | H161 | 109.2° | 111.1° |
C15 | C16 | H162 | 109.1° | 110.5° |
H151 | C15 | H152 | 109.4° | 109.7° |
O8 | C16 | H161 | 109.2° | 108.1° |
O8 | C16 | H162 | 109.1° | 108.3° |
C16 | O8 | C17 | 112.6° | 111.5° |
H161 | C16 | H162 | 110.0° | 109.7° |
O8 | C17 | H171 | 109.5° | 109.5° |
O8 | C17 | H172 | 109.5° | 109.5° |
O8 | C17 | H173 | 109.5° | 108.9° |
H171 | C17 | H172 | 109.5° | 110.1° |
H171 | C17 | H173 | 109.4° | 109.4° |
H172 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OXT | C1 | C2 | H11 | 120.0° | 119.1° |
OXT | C1 | C2 | H12 | 121.2° | 118.9° |
OXT | C1 | H11 | H12 | 121.2° | 117.9° |
OXT | C1 | C2 | O1 | 161.6° | 60.9° |
OXT | C1 | C2 | H21 | 41.6° | 180.0° |
OXT | C1 | C2 | H22 | 79.1° | 58.0° |
HOXT | OXT | C1 | C2 | 176.7° | 116.8° |
HOXT | OXT | C1 | H11 | 63.2° | 4.2° |
HOXT | OXT | C1 | H12 | 55.6° | 123.0° |
C2 | C1 | H11 | H12 | 121.2° | 122.4° |
C1 | C2 | O1 | H21 | 120.0° | 121.0° |
C1 | C2 | O1 | H22 | 119.3° | 120.2° |
C1 | C2 | H21 | H22 | 119.3° | 122.5° |
C1 | C2 | O1 | C3 | 159.4° | 180.0° |
H11 | C1 | C2 | O1 | 78.4° | 180.0° |
H11 | C1 | C2 | H21 | 161.6° | 60.9° |
H11 | C1 | C2 | H22 | 40.9° | 61.1° |
H12 | C1 | C2 | O1 | 40.4° | 58.0° |
H12 | C1 | C2 | H21 | 79.6° | 61.1° |
H12 | C1 | C2 | H22 | 159.7° | 176.8° |
O1 | C2 | H21 | H22 | 119.3° | 117.8° |
C2 | O1 | C3 | C4 | 168.9° | 179.0° |
C2 | O1 | C3 | H31 | 71.1° | 60.0° |
C2 | O1 | C3 | H32 | 48.2° | 58.8° |
H21 | C2 | O1 | C3 | 39.4° | 59.1° |
H22 | C2 | O1 | C3 | 81.3° | 59.7° |
O1 | C3 | C4 | H31 | 120.0° | 119.1° |
O1 | C3 | C4 | H32 | 120.7° | 118.8° |
O1 | C3 | H31 | H32 | 120.7° | 117.8° |
O1 | C3 | C4 | O2 | 169.9° | 60.8° |
O1 | C3 | C4 | H41 | 49.9° | 180.0° |
O1 | C3 | C4 | H42 | 71.9° | 58.0° |
C4 | C3 | H31 | H32 | 120.7° | 122.5° |
C3 | C4 | O2 | H41 | 120.0° | 121.0° |
C3 | C4 | O2 | H42 | 118.2° | 120.2° |
C3 | C4 | H41 | H42 | 118.3° | 122.4° |
C3 | C4 | O2 | C5 | 113.6° | 180.0° |
H31 | C3 | C4 | O2 | 70.1° | 180.0° |
H31 | C3 | C4 | H41 | 169.9° | 60.9° |
H31 | C3 | C4 | H42 | 48.2° | 61.1° |
H32 | C3 | C4 | O2 | 49.2° | 57.9° |
H32 | C3 | C4 | H41 | 70.8° | 61.2° |
H32 | C3 | C4 | H42 | 167.5° | 176.8° |
O2 | C4 | H41 | H42 | 118.4° | 117.9° |
C4 | O2 | C5 | C6 | 7.7° | 179.0° |
C4 | O2 | C5 | H51 | 112.3° | 60.0° |
C4 | O2 | C5 | H52 | 124.6° | 58.8° |
H41 | C4 | O2 | C5 | 6.4° | 59.0° |
H42 | C4 | O2 | C5 | 128.1° | 59.8° |
O2 | C5 | C6 | H51 | 120.0° | 119.2° |
O2 | C5 | C6 | H52 | 117.0° | 118.9° |
O2 | C5 | H51 | H52 | 117.3° | 117.9° |
O2 | C5 | C6 | O3 | 94.9° | 60.9° |
O2 | C5 | C6 | H61 | 145.1° | 180.0° |
O2 | C5 | C6 | H62 | 24.9° | 58.0° |
C6 | C5 | H51 | H52 | 117.3° | 122.4° |
C5 | C6 | O3 | H61 | 120.0° | 121.0° |
C5 | C6 | O3 | H62 | 119.8° | 120.2° |
C5 | C6 | H61 | H62 | 119.8° | 122.5° |
C5 | C6 | O3 | C7 | 106.8° | 180.0° |
H51 | C5 | C6 | O3 | 25.1° | 180.0° |
H51 | C5 | C6 | H61 | 94.8° | 60.8° |
H51 | C5 | C6 | H62 | 145.0° | 61.2° |
H52 | C5 | C6 | O3 | 148.2° | 58.0° |
H52 | C5 | C6 | H61 | 28.2° | 61.1° |
H52 | C5 | C6 | H62 | 92.0° | 176.9° |
O3 | C6 | H61 | H62 | 119.8° | 117.8° |
C6 | O3 | C7 | C8 | 143.0° | 179.0° |
C6 | O3 | C7 | H71 | 23.0° | 60.0° |
C6 | O3 | C7 | H72 | 97.3° | 58.8° |
H61 | C6 | O3 | C7 | 13.2° | 59.0° |
H62 | C6 | O3 | C7 | 133.4° | 59.7° |
O3 | C7 | C8 | H71 | 120.0° | 119.1° |
O3 | C7 | C8 | H72 | 119.7° | 118.8° |
O3 | C7 | H71 | H72 | 119.7° | 117.8° |
O3 | C7 | C8 | O4 | 73.7° | 59.1° |
O3 | C7 | C8 | H81 | 46.3° | 60.0° |
O3 | C7 | C8 | H82 | 166.7° | 178.0° |
C8 | C7 | H71 | H72 | 119.7° | 122.5° |
C7 | C8 | O4 | H81 | 120.0° | 120.9° |
C7 | C8 | O4 | H82 | 119.6° | 120.2° |
C7 | C8 | H81 | H82 | 119.6° | 122.4° |
C7 | C8 | O4 | C9 | 157.3° | 180.0° |
H71 | C7 | C8 | O4 | 166.3° | 60.0° |
H71 | C7 | C8 | H81 | 73.7° | 179.1° |
H71 | C7 | C8 | H82 | 46.7° | 58.9° |
H72 | C7 | C8 | O4 | 46.0° | 178.0° |
H72 | C7 | C8 | H81 | 166.0° | 58.8° |
H72 | C7 | C8 | H82 | 73.6° | 63.2° |
O4 | C8 | H81 | H82 | 119.6° | 117.9° |
C8 | O4 | C9 | C10 | 173.5° | 180.0° |
C8 | O4 | C9 | H91 | 53.5° | 59.1° |
C8 | O4 | C9 | H92 | 66.5° | 59.7° |
H81 | C8 | O4 | C9 | 37.3° | 59.1° |
H82 | C8 | O4 | C9 | 83.1° | 59.8° |
O4 | C9 | C10 | H91 | 120.0° | 119.1° |
O4 | C9 | C10 | H92 | 120.0° | 118.9° |
O4 | C9 | H91 | H92 | 119.9° | 117.9° |
O4 | C9 | C10 | O5 | 58.7° | 59.1° |
O4 | C9 | C10 | H101 | 61.4° | 60.0° |
O4 | C9 | C10 | H102 | 178.1° | 177.9° |
C10 | C9 | H91 | H92 | 120.0° | 122.5° |
C9 | C10 | O5 | H101 | 120.0° | 120.9° |
C9 | C10 | O5 | H102 | 119.5° | 120.2° |
C9 | C10 | H101 | H102 | 119.5° | 122.5° |
C9 | C10 | O5 | C11 | 160.2° | 179.0° |
H91 | C9 | C10 | O5 | 61.3° | 60.0° |
H91 | C9 | C10 | H101 | 178.6° | 179.1° |
H91 | C9 | C10 | H102 | 58.1° | 58.8° |
H92 | C9 | C10 | O5 | 178.6° | 178.0° |
H92 | C9 | C10 | H101 | 58.6° | 58.9° |
H92 | C9 | C10 | H102 | 61.9° | 63.2° |
O5 | C10 | H101 | H102 | 119.4° | 117.9° |
C10 | O5 | C11 | C12 | 178.9° | 180.0° |
C10 | O5 | C11 | H111 | 58.8° | 59.0° |
C10 | O5 | C11 | H112 | 62.6° | 59.8° |
H101 | C10 | O5 | C11 | 79.7° | 60.1° |
H102 | C10 | O5 | C11 | 40.8° | 58.8° |
O5 | C11 | C12 | H111 | 120.0° | 119.2° |
O5 | C11 | C12 | H112 | 118.6° | 118.8° |
O5 | C11 | H111 | H112 | 118.7° | 117.8° |
O5 | C11 | C12 | O6 | 56.7° | 60.9° |
O5 | C11 | C12 | H121 | 63.3° | 180.0° |
O5 | C11 | C12 | H122 | 176.5° | 58.0° |
C12 | C11 | H111 | H112 | 118.6° | 122.5° |
C11 | C12 | O6 | H121 | 120.0° | 121.0° |
C11 | C12 | O6 | H122 | 119.8° | 120.3° |
C11 | C12 | H121 | H122 | 119.8° | 122.5° |
C11 | C12 | O6 | C13 | 126.0° | 179.0° |
H111 | C11 | C12 | O6 | 176.7° | 180.0° |
H111 | C11 | C12 | H121 | 56.7° | 60.8° |
H111 | C11 | C12 | H122 | 63.5° | 61.2° |
H112 | C11 | C12 | O6 | 61.9° | 58.0° |
H112 | C11 | C12 | H121 | 178.1° | 61.2° |
H112 | C11 | C12 | H122 | 57.9° | 176.9° |
O6 | C12 | H121 | H122 | 119.9° | 117.8° |
C12 | O6 | C13 | C14 | 123.8° | 180.0° |
C12 | O6 | C13 | H131 | 3.8° | 59.0° |
C12 | O6 | C13 | H132 | 116.2° | 59.8° |
H121 | C12 | O6 | C13 | 114.0° | 60.0° |
H122 | C12 | O6 | C13 | 6.2° | 58.7° |
O6 | C13 | C14 | H131 | 120.0° | 119.2° |
O6 | C13 | C14 | H132 | 120.0° | 118.8° |
O6 | C13 | H131 | H132 | 120.0° | 117.8° |
O6 | C13 | C14 | O7 | 55.4° | 59.1° |
O6 | C13 | C14 | H141 | 175.4° | 60.0° |
O6 | C13 | C14 | H142 | 64.9° | 178.0° |
C14 | C13 | H131 | H132 | 120.0° | 122.5° |
C13 | C14 | O7 | H141 | 120.0° | 121.0° |
C13 | C14 | O7 | H142 | 120.3° | 120.3° |
C13 | C14 | H141 | H142 | 120.3° | 122.5° |
C13 | C14 | O7 | C15 | 122.1° | 179.1° |
H131 | C13 | C14 | O7 | 64.6° | 60.0° |
H131 | C13 | C14 | H141 | 55.4° | 179.1° |
H131 | C13 | C14 | H142 | 175.1° | 58.9° |
H132 | C13 | C14 | O7 | 175.4° | 178.0° |
H132 | C13 | C14 | H141 | 64.6° | 58.9° |
H132 | C13 | C14 | H142 | 55.1° | 63.2° |
O7 | C14 | H141 | H142 | 120.3° | 117.8° |
C14 | O7 | C15 | C16 | 107.0° | 180.0° |
C14 | O7 | C15 | H151 | 13.0° | 59.0° |
C14 | O7 | C15 | H152 | 132.9° | 59.7° |
H141 | C14 | O7 | C15 | 117.9° | 60.0° |
H142 | C14 | O7 | C15 | 1.8° | 58.8° |
O7 | C15 | C16 | H151 | 120.0° | 119.1° |
O7 | C15 | C16 | H152 | 120.0° | 119.0° |
O7 | C15 | H151 | H152 | 120.0° | 117.9° |
O7 | C15 | C16 | O8 | 61.6° | 59.1° |
O7 | C15 | C16 | H161 | 178.4° | 60.0° |
O7 | C15 | C16 | H162 | 58.1° | 178.0° |
C16 | C15 | H151 | H152 | 120.0° | 122.5° |
C15 | C16 | O8 | H161 | 120.0° | 120.9° |
C15 | C16 | O8 | H162 | 119.7° | 120.3° |
C15 | C16 | H161 | H162 | 119.7° | 122.5° |
C15 | C16 | O8 | C17 | 118.1° | 179.1° |
H151 | C15 | C16 | O8 | 58.4° | 60.0° |
H151 | C15 | C16 | H161 | 61.6° | 179.1° |
H151 | C15 | C16 | H162 | 178.1° | 58.9° |
H152 | C15 | C16 | O8 | 178.4° | 178.0° |
H152 | C15 | C16 | H161 | 58.4° | 58.9° |
H152 | C15 | C16 | H162 | 61.9° | 63.1° |
O8 | C16 | H161 | H162 | 119.7° | 117.9° |
C16 | O8 | C17 | H171 | 60.1° | 29.0° |
C16 | O8 | C17 | H172 | 179.9° | 91.8° |
C16 | O8 | C17 | H173 | 59.9° | 148.6° |
H161 | C16 | O8 | C17 | 121.9° | 60.0° |
H162 | C16 | O8 | C17 | 1.6° | 58.8° |
O8 | C17 | H171 | H172 | 120.0° | 120.4° |
O8 | C17 | H171 | H173 | 120.0° | 119.3° |
O8 | C17 | H172 | H173 | 120.0° | 119.3° |
H171 | C17 | H172 | H173 | 120.0° | 120.3° |