MLN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | P1 | sing | 1.62Å | 1.58Å | |
O3 | HOP3 | sing | 0.98Å | 0.95Å | |
P1 | O1 | doub | 1.50Å | 99.17Å | |
P1 | O2 | sing | 1.62Å | 1.70Å | |
P1 | O4 | sing | 1.62Å | 1.54Å | |
O2 | C5 | sing | 1.42Å | 1.39Å | |
O4 | HOP4 | sing | 0.98Å | 0.95Å | |
C5 | C6 | sing | 1.52Å | 1.54Å | |
C5 | C7 | sing | 1.53Å | 1.55Å | |
C5 | HC51 | sing | 1.10Å | 1.10Å | |
C6 | O11 | doub | 1.23Å | 1.22Å | |
C6 | N12 | sing | 1.39Å | 1.37Å | |
C7 | C8 | sing | 1.53Å | 1.50Å | |
C7 | HC71 | sing | 1.10Å | 1.10Å | |
C7 | HC72 | sing | 1.10Å | 1.10Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | HC81 | sing | 1.10Å | 1.10Å | |
C8 | HC82 | sing | 1.10Å | 1.10Å | |
C9 | C10 | sing | 1.52Å | 1.50Å | |
C9 | HC91 | sing | 1.10Å | 1.10Å | |
C9 | HC92 | sing | 1.10Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
N12 | C13 | sing | 1.44Å | 1.47Å | |
N12 | HN12 | sing | 1.02Å | 1.00Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | C18 | sing | 1.53Å | 1.53Å | |
C13 | HC13 | sing | 1.09Å | 1.10Å | |
C14 | C15 | sing | 1.54Å | 1.52Å | |
C14 | H141 | sing | 1.10Å | 1.10Å | |
C14 | H142 | sing | 1.10Å | 1.10Å | |
C15 | C16 | sing | 1.53Å | 1.48Å | |
C15 | C17 | sing | 1.53Å | 1.50Å | |
C15 | HC15 | sing | 1.10Å | 1.10Å | |
C16 | H161 | sing | 1.10Å | 1.10Å | |
C16 | H162 | sing | 1.10Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.10Å | 1.10Å | |
C17 | H172 | sing | 1.10Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C18 | N19 | sing | 1.39Å | 1.52Å | |
C18 | O20 | doub | 1.23Å | 1.23Å | |
N19 | C21 | sing | 1.42Å | 1.30Å | |
N19 | HN19 | sing | 1.02Å | 1.00Å | |
C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
C22 | HC22 | sing | 1.09Å | 1.08Å | |
C23 | C24 | doub | 1.40Å | 1.43Å | Aromatic |
C23 | HC23 | sing | 1.09Å | 1.08Å | |
C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
C24 | N27 | sing | 1.42Å | 1.42Å | |
C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C25 | HC25 | sing | 1.09Å | 1.08Å | |
C26 | HC26 | sing | 1.09Å | 1.08Å | |
N27 | O28 | sing | 1.25Å | 1.33Å | |
N27 | O29 | doub | 1.26Å | 1.34Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
P1 | O3 | HOP3 | 109.5° | 118.9° |
O3 | P1 | O1 | 61.8° | 115.3° |
O3 | P1 | O2 | 103.1° | 103.8° |
O3 | P1 | O4 | 104.7° | 103.3° |
O1 | P1 | O2 | 153.8° | 115.0° |
O1 | P1 | O4 | 61.4° | 115.0° |
O2 | P1 | O4 | 106.8° | 102.9° |
P1 | O2 | C5 | 118.6° | 118.4° |
P1 | O4 | HOP4 | 109.5° | 119.0° |
O2 | C5 | C6 | 96.9° | 108.4° |
O2 | C5 | C7 | 100.7° | 110.4° |
O2 | C5 | HC51 | 124.5° | 107.5° |
C6 | C5 | C7 | 116.2° | 111.3° |
C6 | C5 | HC51 | 111.0° | 108.5° |
C5 | C6 | O11 | 121.0° | 122.5° |
C5 | C6 | N12 | 115.6° | 112.5° |
C7 | C5 | HC51 | 107.7° | 110.5° |
C5 | C7 | C8 | 118.4° | 112.0° |
C5 | C7 | HC71 | 106.6° | 109.0° |
C5 | C7 | HC72 | 104.5° | 110.2° |
O11 | C6 | N12 | 123.4° | 125.0° |
C6 | N12 | C13 | 124.1° | 122.8° |
C6 | N12 | HN12 | 117.9° | 119.4° |
C8 | C7 | HC71 | 106.6° | 109.2° |
C8 | C7 | HC72 | 104.5° | 109.4° |
C7 | C8 | C9 | 118.6° | 113.3° |
C7 | C8 | HC81 | 106.5° | 110.0° |
C7 | C8 | HC82 | 104.4° | 109.0° |
HC71 | C7 | HC72 | 116.7° | 106.9° |
C9 | C8 | HC81 | 106.5° | 109.3° |
C9 | C8 | HC82 | 104.4° | 108.2° |
C8 | C9 | C10 | 102.9° | 113.5° |
C8 | C9 | HC91 | 111.7° | 108.4° |
C8 | C9 | HC92 | 113.1° | 109.9° |
HC81 | C8 | HC82 | 116.9° | 106.8° |
C10 | C9 | HC91 | 111.7° | 108.5° |
C10 | C9 | HC92 | 113.1° | 109.5° |
C9 | C10 | H101 | 109.5° | 110.0° |
C9 | C10 | H102 | 109.4° | 111.0° |
C9 | C10 | H103 | 109.5° | 111.5° |
HC91 | C9 | HC92 | 104.6° | 106.8° |
H101 | C10 | H102 | 109.5° | 108.0° |
H101 | C10 | H103 | 109.5° | 107.6° |
H102 | C10 | H103 | 109.5° | 108.5° |
C13 | N12 | HN12 | 117.9° | 117.8° |
N12 | C13 | C14 | 112.1° | 112.2° |
N12 | C13 | C18 | 104.8° | 107.2° |
N12 | C13 | HC13 | 112.4° | 106.9° |
C14 | C13 | C18 | 113.8° | 110.2° |
C14 | C13 | HC13 | 103.2° | 111.3° |
C13 | C14 | C15 | 109.0° | 114.8° |
C13 | C14 | H141 | 109.6° | 108.8° |
C13 | C14 | H142 | 109.7° | 109.3° |
C18 | C13 | HC13 | 110.7° | 108.8° |
C13 | C18 | N19 | 117.2° | 111.0° |
C13 | C18 | O20 | 123.8° | 121.9° |
C15 | C14 | H141 | 109.6° | 108.7° |
C15 | C14 | H142 | 109.7° | 109.0° |
C14 | C15 | C16 | 111.6° | 109.7° |
C14 | C15 | C17 | 119.1° | 112.4° |
C14 | C15 | HC15 | 98.4° | 109.1° |
H141 | C14 | H142 | 109.2° | 105.8° |
C16 | C15 | C17 | 98.9° | 109.7° |
C16 | C15 | HC15 | 118.8° | 107.5° |
C15 | C16 | H161 | 109.5° | 110.8° |
C15 | C16 | H162 | 109.5° | 111.3° |
C15 | C16 | H163 | 109.4° | 110.8° |
C17 | C15 | HC15 | 111.3° | 108.3° |
C15 | C17 | H171 | 109.5° | 111.2° |
C15 | C17 | H172 | 109.5° | 110.7° |
C15 | C17 | H173 | 109.5° | 111.4° |
H161 | C16 | H162 | 109.5° | 108.0° |
H161 | C16 | H163 | 109.5° | 107.7° |
H162 | C16 | H163 | 109.5° | 108.0° |
H171 | C17 | H172 | 109.4° | 107.9° |
H171 | C17 | H173 | 109.5° | 108.3° |
H172 | C17 | H173 | 109.5° | 107.1° |
N19 | C18 | O20 | 119.0° | 127.0° |
C18 | N19 | C21 | 129.3° | 127.6° |
C18 | N19 | HN19 | 115.4° | 117.2° |
C21 | N19 | HN19 | 115.3° | 115.2° |
N19 | C21 | C22 | 120.8° | 119.3° |
N19 | C21 | C26 | 115.9° | 119.3° |
C22 | C21 | C26 | 123.3° | 121.5° |
C21 | C22 | C23 | 118.1° | 119.3° |
C21 | C22 | HC22 | 120.9° | 121.3° |
C21 | C26 | C25 | 119.4° | 119.3° |
C21 | C26 | HC26 | 120.3° | 121.4° |
C23 | C22 | HC22 | 121.0° | 119.4° |
C22 | C23 | C24 | 119.0° | 120.0° |
C22 | C23 | HC23 | 120.5° | 119.3° |
C24 | C23 | HC23 | 120.5° | 120.7° |
C23 | C24 | C25 | 123.2° | 120.0° |
C23 | C24 | N27 | 118.7° | 120.0° |
C25 | C24 | N27 | 118.1° | 120.1° |
C24 | C25 | C26 | 117.1° | 120.0° |
C24 | C25 | HC25 | 121.5° | 120.7° |
C24 | N27 | O28 | 116.3° | 119.1° |
C24 | N27 | O29 | 122.2° | 119.0° |
C26 | C25 | HC25 | 121.4° | 119.3° |
C25 | C26 | HC26 | 120.3° | 119.3° |
O28 | N27 | O29 | 121.5° | 122.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | P1 | O1 | O2 | 59.7° | 120.8° |
O3 | P1 | O1 | O4 | 128.4° | 120.0° |
O3 | P1 | O2 | O4 | 110.1° | 107.4° |
O3 | P1 | O2 | C5 | 68.2° | 66.8° |
O3 | P1 | O4 | HOP4 | 37.6° | 78.4° |
HOP3 | O3 | P1 | O1 | 25.8° | 48.8° |
HOP3 | O3 | P1 | O2 | 177.2° | 175.4° |
HOP3 | O3 | P1 | O4 | 71.2° | 77.5° |
O1 | P1 | O2 | O4 | 58.7° | 125.7° |
O1 | P1 | O2 | C5 | 16.9° | 60.0° |
O1 | P1 | O4 | HOP4 | 8.0° | 48.0° |
O2 | P1 | O4 | HOP4 | 146.6° | 173.8° |
P1 | O2 | C5 | C6 | 127.4° | 60.0° |
P1 | O2 | C5 | C7 | 114.2° | 177.8° |
P1 | O2 | C5 | HC51 | 6.1° | 57.1° |
O4 | P1 | O2 | C5 | 41.8° | 174.2° |
O2 | C5 | C6 | C7 | 105.5° | 121.6° |
O2 | C5 | C6 | HC51 | 131.1° | 116.5° |
O2 | C5 | C7 | HC51 | 131.7° | 118.8° |
O2 | C5 | C6 | O11 | 22.2° | 33.4° |
O2 | C5 | C6 | N12 | 157.6° | 145.7° |
O2 | C5 | C7 | C8 | 107.5° | 60.5° |
O2 | C5 | C7 | HC71 | 132.5° | 60.5° |
O2 | C5 | C7 | HC72 | 8.2° | 177.5° |
C6 | C5 | C7 | HC51 | 125.1° | 120.7° |
C5 | C6 | O11 | N12 | 179.8° | 179.0° |
C6 | C5 | C7 | C8 | 4.3° | 179.0° |
C6 | C5 | C7 | HC71 | 124.3° | 60.0° |
C6 | C5 | C7 | HC72 | 111.4° | 57.0° |
C5 | C6 | N12 | C13 | 174.9° | 179.1° |
C5 | C6 | N12 | HN12 | 5.1° | 1.7° |
C7 | C5 | C6 | O11 | 83.2° | 88.2° |
C7 | C5 | C6 | N12 | 96.9° | 92.7° |
C5 | C7 | C8 | HC71 | 120.0° | 120.8° |
C5 | C7 | C8 | HC72 | 115.8° | 122.5° |
C5 | C7 | HC71 | HC72 | 116.3° | 119.0° |
C5 | C7 | C8 | C9 | 136.4° | 179.2° |
C5 | C7 | C8 | HC81 | 103.6° | 58.1° |
C5 | C7 | C8 | HC82 | 20.7° | 58.7° |
HC51 | C5 | C6 | O11 | 153.3° | 149.9° |
HC51 | C5 | C6 | N12 | 26.5° | 29.1° |
HC51 | C5 | C7 | C8 | 120.8° | 58.3° |
HC51 | C5 | C7 | HC71 | 0.8° | 179.3° |
HC51 | C5 | C7 | HC72 | 123.5° | 63.7° |
O11 | C6 | N12 | C13 | 5.2° | 0.0° |
O11 | C6 | N12 | HN12 | 174.8° | 177.4° |
C6 | N12 | C13 | HN12 | 180.0° | 177.4° |
C6 | N12 | C13 | C14 | 119.0° | 152.3° |
C6 | N12 | C13 | C18 | 117.1° | 86.5° |
C6 | N12 | C13 | HC13 | 3.3° | 30.0° |
C8 | C7 | HC71 | HC72 | 116.3° | 118.3° |
C7 | C8 | C9 | HC81 | 120.0° | 123.1° |
C7 | C8 | C9 | HC82 | 115.7° | 120.9° |
C7 | C8 | HC81 | HC82 | 116.2° | 118.1° |
C7 | C8 | C9 | C10 | 65.3° | 176.9° |
C7 | C8 | C9 | HC91 | 54.7° | 56.2° |
C7 | C8 | C9 | HC92 | 172.3° | 60.2° |
HC71 | C7 | C8 | C9 | 16.4° | 59.9° |
HC71 | C7 | C8 | HC81 | 136.4° | 62.8° |
HC71 | C7 | C8 | HC82 | 99.3° | 179.6° |
HC72 | C7 | C8 | C9 | 107.8° | 56.8° |
HC72 | C7 | C8 | HC81 | 12.2° | 179.5° |
HC72 | C7 | C8 | HC82 | 136.5° | 63.7° |
C9 | C8 | HC81 | HC82 | 116.3° | 116.8° |
C8 | C9 | C10 | HC91 | 120.0° | 120.6° |
C8 | C9 | C10 | HC92 | 122.4° | 123.2° |
C8 | C9 | HC91 | HC92 | 122.7° | 118.4° |
C8 | C9 | C10 | H101 | 90.4° | 174.5° |
C8 | C9 | C10 | H102 | 149.6° | 54.9° |
C8 | C9 | C10 | H103 | 29.6° | 66.2° |
HC81 | C8 | C9 | C10 | 174.7° | 60.0° |
HC81 | C8 | C9 | HC91 | 65.3° | 179.3° |
HC81 | C8 | C9 | HC92 | 52.3° | 62.9° |
HC82 | C8 | C9 | C10 | 50.3° | 55.9° |
HC82 | C8 | C9 | HC91 | 170.3° | 64.7° |
HC82 | C8 | C9 | HC92 | 72.0° | 178.9° |
C10 | C9 | HC91 | HC92 | 122.6° | 117.9° |
C9 | C10 | H101 | H102 | 120.0° | 121.4° |
C9 | C10 | H101 | H103 | 120.0° | 121.7° |
C9 | C10 | H102 | H103 | 120.0° | 122.9° |
HC91 | C9 | C10 | H101 | 29.6° | 53.9° |
HC91 | C9 | C10 | H102 | 90.4° | 65.6° |
HC91 | C9 | C10 | H103 | 149.6° | 173.2° |
HC92 | C9 | C10 | H101 | 147.2° | 62.3° |
HC92 | C9 | C10 | H102 | 27.2° | 178.2° |
HC92 | C9 | C10 | H103 | 92.8° | 57.1° |
H101 | C10 | H102 | H103 | 120.0° | 116.4° |
N12 | C13 | C14 | C18 | 118.7° | 119.4° |
N12 | C13 | C14 | HC13 | 121.2° | 119.7° |
N12 | C13 | C18 | HC13 | 121.5° | 115.3° |
N12 | C13 | C14 | C15 | 59.2° | 62.6° |
N12 | C13 | C14 | H141 | 60.8° | 59.5° |
N12 | C13 | C14 | H142 | 179.4° | 174.5° |
N12 | C13 | C18 | N19 | 125.7° | 147.5° |
N12 | C13 | C18 | O20 | 54.2° | 34.8° |
HN12 | N12 | C13 | C14 | 60.9° | 25.1° |
HN12 | N12 | C13 | C18 | 62.9° | 96.0° |
HN12 | N12 | C13 | HC13 | 176.7° | 147.4° |
C14 | C13 | C18 | HC13 | 115.7° | 122.4° |
C13 | C14 | C15 | H141 | 120.0° | 122.0° |
C13 | C14 | C15 | H142 | 120.2° | 123.1° |
C13 | C14 | H141 | H142 | 120.2° | 117.4° |
C13 | C14 | C15 | C16 | 157.7° | 58.0° |
C13 | C14 | C15 | C17 | 88.1° | 64.3° |
C13 | C14 | C15 | HC15 | 32.1° | 175.5° |
C14 | C13 | C18 | N19 | 111.5° | 90.1° |
C14 | C13 | C18 | O20 | 68.6° | 87.6° |
C18 | C13 | C14 | C15 | 177.9° | 178.0° |
C18 | C13 | C14 | H141 | 57.9° | 60.0° |
C18 | C13 | C14 | H142 | 61.9° | 55.1° |
C13 | C18 | N19 | O20 | 179.9° | 177.6° |
C13 | C18 | N19 | C21 | 175.1° | 180.0° |
C13 | C18 | N19 | HN19 | 4.9° | 0.2° |
HC13 | C13 | C14 | C15 | 62.0° | 57.2° |
HC13 | C13 | C14 | H141 | 178.0° | 179.2° |
HC13 | C13 | C14 | H142 | 58.1° | 65.7° |
HC13 | C13 | C18 | N19 | 4.2° | 32.2° |
HC13 | C13 | C18 | O20 | 175.7° | 150.0° |
C15 | C14 | H141 | H142 | 120.2° | 117.0° |
C14 | C15 | C16 | C17 | 126.2° | 123.9° |
C14 | C15 | C16 | HC15 | 113.4° | 118.6° |
C14 | C15 | C17 | HC15 | 113.4° | 120.6° |
C14 | C15 | C16 | H161 | 55.9° | 58.4° |
C14 | C15 | C16 | H162 | 175.9° | 61.8° |
C14 | C15 | C16 | H163 | 64.1° | 177.9° |
C14 | C15 | C17 | H171 | 40.0° | 55.7° |
C14 | C15 | C17 | H172 | 79.9° | 175.7° |
C14 | C15 | C17 | H173 | 160.1° | 65.2° |
H141 | C14 | C15 | C16 | 37.7° | 180.0° |
H141 | C14 | C15 | C17 | 151.9° | 57.7° |
H141 | C14 | C15 | HC15 | 87.9° | 62.4° |
H142 | C14 | C15 | C16 | 82.2° | 65.1° |
H142 | C14 | C15 | C17 | 32.1° | 172.6° |
H142 | C14 | C15 | HC15 | 152.2° | 52.5° |
C16 | C15 | C17 | HC15 | 125.7° | 117.1° |
C15 | C16 | H161 | H162 | 120.0° | 122.2° |
C15 | C16 | H161 | H163 | 120.0° | 121.4° |
C15 | C16 | H162 | H163 | 120.0° | 121.9° |
C16 | C15 | C17 | H171 | 80.9° | 66.6° |
C16 | C15 | C17 | H172 | 159.2° | 53.4° |
C16 | C15 | C17 | H173 | 39.2° | 172.5° |
C17 | C15 | C16 | H161 | 70.4° | 177.8° |
C17 | C15 | C16 | H162 | 49.6° | 62.0° |
C17 | C15 | C16 | H163 | 169.6° | 58.2° |
C15 | C17 | H171 | H172 | 120.0° | 121.6° |
C15 | C17 | H171 | H173 | 120.0° | 122.7° |
C15 | C17 | H172 | H173 | 120.0° | 121.6° |
HC15 | C15 | C16 | H161 | 169.3° | 60.2° |
HC15 | C15 | C16 | H162 | 70.7° | 179.6° |
HC15 | C15 | C16 | H163 | 49.3° | 59.3° |
HC15 | C15 | C17 | H171 | 153.4° | 176.3° |
HC15 | C15 | C17 | H172 | 33.5° | 63.7° |
HC15 | C15 | C17 | H173 | 86.5° | 55.4° |
H161 | C16 | H162 | H163 | 120.0° | 116.2° |
H171 | C17 | H172 | H173 | 120.0° | 116.4° |
C18 | N19 | C21 | HN19 | 180.0° | 179.9° |
C18 | N19 | C21 | C22 | 6.7° | 179.9° |
C18 | N19 | C21 | C26 | 173.0° | 0.2° |
O20 | C18 | N19 | C21 | 5.1° | 2.4° |
O20 | C18 | N19 | HN19 | 174.9° | 177.4° |
N19 | C21 | C22 | C26 | 179.6° | 180.0° |
N19 | C21 | C22 | C23 | 178.4° | 180.0° |
N19 | C21 | C22 | HC22 | 1.6° | 0.0° |
N19 | C21 | C26 | C25 | 179.6° | 180.0° |
N19 | C21 | C26 | HC26 | 0.4° | 0.1° |
HN19 | N19 | C21 | C22 | 173.3° | 0.0° |
HN19 | N19 | C21 | C26 | 7.0° | 180.0° |
C21 | C22 | C23 | HC22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 2.5° | 0.0° |
C21 | C22 | C23 | HC23 | 177.5° | 180.0° |
C22 | C21 | C26 | C25 | 0.1° | 0.1° |
C22 | C21 | C26 | HC26 | 179.9° | 180.0° |
C26 | C21 | C22 | C23 | 1.9° | 0.1° |
C26 | C21 | C22 | HC22 | 178.1° | 180.0° |
C21 | C26 | C25 | C24 | 1.4° | 0.0° |
C21 | C26 | C25 | HC26 | 180.0° | 179.9° |
C21 | C26 | C25 | HC25 | 178.6° | 180.0° |
C22 | C23 | C24 | HC23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 1.3° | 0.0° |
C22 | C23 | C24 | N27 | 178.7° | 180.0° |
HC22 | C22 | C23 | C24 | 177.5° | 180.0° |
HC22 | C22 | C23 | HC23 | 2.6° | 0.0° |
C23 | C24 | C25 | N27 | 179.9° | 180.0° |
C23 | C24 | C25 | C26 | 0.7° | 0.0° |
C23 | C24 | C25 | HC25 | 179.2° | 180.0° |
C23 | C24 | N27 | O28 | 176.5° | 0.0° |
C23 | C24 | N27 | O29 | 3.9° | 180.0° |
HC23 | C23 | C24 | C25 | 178.7° | 180.0° |
HC23 | C23 | C24 | N27 | 1.3° | 0.0° |
C24 | C25 | C26 | HC25 | 180.0° | 179.9° |
C24 | C25 | C26 | HC26 | 178.6° | 180.0° |
C25 | C24 | N27 | O28 | 3.4° | 180.0° |
C25 | C24 | N27 | O29 | 176.2° | 0.0° |
N27 | C24 | C25 | C26 | 179.3° | 180.0° |
N27 | C24 | C25 | HC25 | 0.7° | 0.0° |
C24 | N27 | O28 | O29 | 179.6° | 179.9° |
HC25 | C25 | C26 | HC26 | 1.4° | 0.1° |