INM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.40Å | 1.43Å | |
N01 | S03 | sing | 1.67Å | 1.67Å | |
N01 | C08 | sing | 1.47Å | 1.47Å | |
C02 | C06 | doub | 1.33Å | 1.56Å | |
C02 | HC21 | sing | 1.08Å | 1.10Å | |
S03 | O04 | doub | 1.42Å | 1.69Å | |
S03 | O05 | doub | 1.42Å | 1.68Å | |
S03 | C15 | sing | 1.75Å | 1.70Å | |
C06 | N07 | sing | 1.41Å | 1.48Å | |
C06 | C14 | sing | 1.49Å | 1.42Å | |
N07 | H71 | sing | 0.97Å | 1.02Å | |
N07 | H72 | sing | 0.97Å | 1.02Å | |
C08 | C09 | sing | 1.53Å | 1.53Å | |
C08 | H81 | sing | 1.09Å | 1.11Å | |
C08 | H82 | sing | 1.09Å | 1.12Å | |
C09 | C10 | sing | 1.53Å | 1.52Å | |
C09 | H91 | sing | 1.09Å | 1.12Å | |
C09 | H92 | sing | 1.09Å | 1.11Å | |
C10 | O11 | sing | 1.43Å | 1.42Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
O11 | C12 | sing | 1.43Å | 1.43Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.40Å | 1.34Å | Aromatic |
C13 | C17 | doub | 1.35Å | 1.48Å | Aromatic |
C13 | H131 | sing | 1.08Å | 1.10Å | |
C14 | C15 | doub | 1.38Å | 1.46Å | Aromatic |
C15 | S16 | sing | 1.76Å | 1.39Å | Aromatic |
S16 | C17 | sing | 1.79Å | 1.49Å | Aromatic |
C17 | S18 | sing | 1.76Å | 1.57Å | |
S18 | N19 | sing | 1.66Å | 1.41Å | |
S18 | O20 | doub | 1.42Å | 1.39Å | |
S18 | O21 | doub | 1.42Å | 1.38Å | |
N19 | H191 | sing | 0.97Å | 1.02Å | |
N19 | H192 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | S03 | 112.2° | 117.8° |
C02 | N01 | C08 | 113.2° | 121.0° |
N01 | C02 | C06 | 116.0° | 126.1° |
N01 | C02 | HC21 | 118.2° | 116.9° |
S03 | N01 | C08 | 113.3° | 121.2° |
N01 | S03 | O04 | 108.1° | 106.5° |
N01 | S03 | O05 | 111.5° | 106.3° |
N01 | S03 | C15 | 108.1° | 103.1° |
N01 | C08 | C09 | 110.6° | 109.5° |
N01 | C08 | H81 | 111.8° | 109.5° |
N01 | C08 | H82 | 111.8° | 109.4° |
C06 | C02 | HC21 | 125.8° | 117.0° |
C02 | C06 | N07 | 107.9° | 118.6° |
C02 | C06 | C14 | 113.0° | 122.7° |
O04 | S03 | O05 | 109.3° | 126.0° |
O04 | S03 | C15 | 107.8° | 106.4° |
O05 | S03 | C15 | 111.8° | 106.5° |
S03 | C15 | C14 | 120.0° | 123.3° |
S03 | C15 | S16 | 130.3° | 132.1° |
N07 | C06 | C14 | 111.8° | 118.7° |
C06 | N07 | H71 | 107.9° | 120.1° |
C06 | N07 | H72 | 112.9° | 120.0° |
C06 | C14 | C13 | 127.3° | 126.4° |
C06 | C14 | C15 | 124.7° | 118.2° |
H71 | N07 | H72 | 112.7° | 119.9° |
C09 | C08 | H81 | 111.8° | 109.4° |
C09 | C08 | H82 | 111.8° | 109.5° |
C08 | C09 | C10 | 112.1° | 109.5° |
C08 | C09 | H91 | 111.3° | 109.5° |
C08 | C09 | H92 | 111.3° | 109.5° |
H81 | C08 | H82 | 98.6° | 109.5° |
C10 | C09 | H91 | 111.2° | 109.4° |
C10 | C09 | H92 | 111.3° | 109.5° |
C09 | C10 | O11 | 109.6° | 109.5° |
C09 | C10 | H101 | 112.2° | 109.4° |
C09 | C10 | H102 | 112.2° | 109.5° |
H91 | C09 | H92 | 99.1° | 109.4° |
O11 | C10 | H101 | 112.2° | 109.5° |
O11 | C10 | H102 | 112.1° | 109.5° |
C10 | O11 | C12 | 111.5° | 106.9° |
H101 | C10 | H102 | 98.3° | 109.5° |
O11 | C12 | H121 | 111.4° | 109.5° |
O11 | C12 | H122 | 111.5° | 109.4° |
O11 | C12 | H123 | 111.4° | 109.5° |
H121 | C12 | H122 | 111.5° | 109.5° |
H121 | C12 | H123 | 111.5° | 109.4° |
H122 | C12 | H123 | 98.9° | 109.4° |
C14 | C13 | C17 | 111.9° | 120.0° |
C14 | C13 | H131 | 120.0° | 120.0° |
C13 | C14 | C15 | 107.6° | 115.4° |
C17 | C13 | H131 | 128.1° | 120.0° |
C13 | C17 | S16 | 102.9° | 102.4° |
C13 | C17 | S18 | 127.6° | 128.8° |
C14 | C15 | S16 | 109.1° | 104.6° |
C15 | S16 | C17 | 108.4° | 97.6° |
S16 | C17 | S18 | 129.5° | 128.8° |
C17 | S18 | N19 | 109.7° | 107.4° |
C17 | S18 | O20 | 109.3° | 105.8° |
C17 | S18 | O21 | 110.0° | 105.8° |
N19 | S18 | O20 | 107.7° | 105.8° |
N19 | S18 | O21 | 112.6° | 105.7° |
S18 | N19 | H191 | 109.8° | 120.0° |
S18 | N19 | H192 | 112.1° | 120.0° |
O20 | S18 | O21 | 107.3° | 125.4° |
H191 | N19 | H192 | 112.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | N01 | S03 | C08 | 129.7° | 179.7° |
N01 | C02 | C06 | HC21 | 180.0° | 179.9° |
C02 | N01 | S03 | O04 | 82.0° | 144.1° |
C02 | N01 | S03 | O05 | 157.8° | 79.5° |
C02 | N01 | S03 | C15 | 34.5° | 32.3° |
N01 | C02 | C06 | N07 | 176.2° | 178.8° |
N01 | C02 | C06 | C14 | 52.1° | 1.2° |
C02 | N01 | C08 | C09 | 104.1° | 90.0° |
C02 | N01 | C08 | H81 | 130.6° | 30.0° |
C02 | N01 | C08 | H82 | 21.1° | 150.0° |
S03 | N01 | C02 | C06 | 60.7° | 27.1° |
S03 | N01 | C02 | HC21 | 119.3° | 152.9° |
N01 | S03 | O04 | O05 | 121.5° | 125.1° |
N01 | S03 | O04 | C15 | 116.7° | 109.4° |
N01 | S03 | O05 | C15 | 121.2° | 109.4° |
S03 | N01 | C08 | C09 | 126.7° | 90.3° |
S03 | N01 | C08 | H81 | 1.4° | 149.7° |
S03 | N01 | C08 | H82 | 108.1° | 29.7° |
N01 | S03 | C15 | C14 | 3.9° | 20.2° |
N01 | S03 | C15 | S16 | 166.4° | 159.6° |
C08 | N01 | C02 | C06 | 69.0° | 152.6° |
C08 | N01 | C02 | HC21 | 110.9° | 27.5° |
C08 | N01 | S03 | O04 | 148.3° | 35.6° |
C08 | N01 | S03 | O05 | 28.1° | 100.8° |
C08 | N01 | S03 | C15 | 95.2° | 147.4° |
N01 | C08 | C09 | H81 | 125.3° | 120.0° |
N01 | C08 | C09 | H82 | 125.2° | 120.0° |
N01 | C08 | H81 | H82 | 117.7° | 120.0° |
N01 | C08 | C09 | C10 | 180.0° | 179.9° |
N01 | C08 | C09 | H91 | 54.8° | 59.9° |
N01 | C08 | C09 | H92 | 54.7° | 60.0° |
C02 | C06 | N07 | C14 | 124.8° | 180.0° |
C02 | C06 | N07 | H71 | 180.0° | 0.0° |
C02 | C06 | N07 | H72 | 54.8° | 180.0° |
C02 | C06 | C14 | C13 | 170.8° | 166.9° |
C02 | C06 | C14 | C15 | 17.1° | 13.2° |
HC21 | C02 | C06 | N07 | 3.9° | 1.3° |
HC21 | C02 | C06 | C14 | 127.9° | 178.7° |
O04 | S03 | O05 | C15 | 119.3° | 125.4° |
O04 | S03 | C15 | C14 | 112.8° | 132.0° |
O04 | S03 | C15 | S16 | 76.9° | 47.7° |
O05 | S03 | C15 | C14 | 127.0° | 91.4° |
O05 | S03 | C15 | S16 | 43.3° | 88.8° |
S03 | C15 | C14 | C06 | 3.8° | 0.3° |
S03 | C15 | C14 | C13 | 169.6° | 179.8° |
S03 | C15 | C14 | S16 | 172.2° | 179.8° |
S03 | C15 | S16 | C17 | 169.8° | 179.8° |
C06 | N07 | H71 | H72 | 125.3° | 180.0° |
N07 | C06 | C14 | C13 | 48.9° | 13.1° |
N07 | C06 | C14 | C15 | 139.1° | 166.9° |
C14 | C06 | N07 | H71 | 55.2° | 180.0° |
C14 | C06 | N07 | H72 | 179.6° | 0.0° |
C06 | C14 | C13 | C15 | 173.2° | 179.9° |
C06 | C14 | C13 | C17 | 176.0° | 179.9° |
C06 | C14 | C13 | H131 | 4.0° | 0.1° |
C06 | C14 | C15 | S16 | 176.0° | 179.9° |
C09 | C08 | H81 | H82 | 117.7° | 120.0° |
C08 | C09 | C10 | H91 | 125.3° | 120.0° |
C08 | C09 | C10 | H92 | 125.3° | 120.0° |
C08 | C09 | H91 | H92 | 117.1° | 120.0° |
C08 | C09 | C10 | O11 | 179.8° | 180.0° |
C08 | C09 | C10 | H101 | 54.5° | 60.0° |
C08 | C09 | C10 | H102 | 55.0° | 60.0° |
H81 | C08 | C09 | C10 | 54.7° | 60.0° |
H81 | C08 | C09 | H91 | 180.0° | 180.0° |
H81 | C08 | C09 | H92 | 70.6° | 60.0° |
H82 | C08 | C09 | C10 | 54.8° | 60.0° |
H82 | C08 | C09 | H91 | 70.4° | 60.0° |
H82 | C08 | C09 | H92 | 179.9° | 180.0° |
C10 | C09 | H91 | H92 | 117.1° | 119.9° |
C09 | C10 | O11 | H101 | 125.3° | 120.0° |
C09 | C10 | O11 | H102 | 125.2° | 120.0° |
C09 | C10 | H101 | H102 | 118.1° | 120.0° |
C09 | C10 | O11 | C12 | 179.9° | 179.9° |
H91 | C09 | C10 | O11 | 54.9° | 59.9° |
H91 | C09 | C10 | H101 | 179.8° | 180.0° |
H91 | C09 | C10 | H102 | 70.3° | 60.1° |
H92 | C09 | C10 | O11 | 54.5° | 60.0° |
H92 | C09 | C10 | H101 | 70.7° | 60.0° |
H92 | C09 | C10 | H102 | 179.7° | NaN° |
O11 | C10 | H101 | H102 | 118.1° | 120.0° |
C10 | O11 | C12 | H121 | 180.0° | 180.0° |
C10 | O11 | C12 | H122 | 54.7° | 60.0° |
C10 | O11 | C12 | H123 | 54.7° | 59.9° |
H101 | C10 | O11 | C12 | 54.8° | 60.0° |
H102 | C10 | O11 | C12 | 54.7° | 60.0° |
O11 | C12 | H121 | H122 | 125.3° | 120.0° |
O11 | C12 | H121 | H123 | 125.2° | 120.1° |
O11 | C12 | H122 | H123 | 117.3° | 120.0° |
H121 | C12 | H122 | H123 | 117.4° | 119.9° |
C14 | C13 | C17 | H131 | 180.0° | 180.0° |
C13 | C14 | C15 | S16 | 2.6° | 0.0° |
C14 | C13 | C17 | S16 | 2.0° | 0.0° |
C14 | C13 | C17 | S18 | 177.5° | 179.9° |
C17 | C13 | C14 | C15 | 2.8° | 0.0° |
C13 | C17 | S16 | C15 | 0.3° | 0.0° |
C13 | C17 | S16 | S18 | 179.5° | 179.9° |
C13 | C17 | S18 | N19 | 51.8° | 90.0° |
C13 | C17 | S18 | O20 | 66.2° | 157.4° |
C13 | C17 | S18 | O21 | 176.2° | 22.5° |
H131 | C13 | C14 | C15 | 177.2° | 180.0° |
H131 | C13 | C17 | S16 | 178.0° | 180.0° |
H131 | C13 | C17 | S18 | 2.5° | 0.1° |
C14 | C15 | S16 | C17 | 1.3° | 0.0° |
C15 | S16 | C17 | S18 | 179.2° | 179.9° |
S16 | C17 | S18 | N19 | 127.6° | 90.1° |
S16 | C17 | S18 | O20 | 114.5° | 22.5° |
S16 | C17 | S18 | O21 | 3.1° | 157.4° |
C17 | S18 | N19 | O20 | 118.9° | 112.6° |
C17 | S18 | N19 | O21 | 122.9° | 112.6° |
C17 | S18 | O20 | O21 | 119.2° | 123.2° |
C17 | S18 | N19 | H191 | 180.0° | 180.0° |
C17 | S18 | N19 | H192 | 54.7° | 0.1° |
N19 | S18 | O20 | O21 | 121.5° | 123.1° |
S18 | N19 | H191 | H192 | 125.3° | 179.9° |
O20 | S18 | N19 | H191 | 61.1° | 67.4° |
O20 | S18 | N19 | H192 | 64.2° | 112.6° |
O21 | S18 | N19 | H191 | 57.1° | 67.4° |
O21 | S18 | N19 | H192 | 177.6° | 112.6° |