MM1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CU1 | N4 | sing | 2.04Å | 2.04Å | |
CU1 | N7 | sing | 2.03Å | 2.03Å | |
CU1 | N11 | sing | 2.02Å | 2.02Å | |
CU1 | N14 | sing | 2.01Å | 2.01Å | |
C1 | C2 | sing | 1.52Å | 1.52Å | |
C1 | N14 | sing | 1.48Å | 1.48Å | |
C1 | H11A | sing | 1.12Å | 1.12Å | |
C1 | H12 | sing | 1.11Å | 1.11Å | |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C2 | H21 | sing | 1.11Å | 1.11Å | |
C2 | H22 | sing | 1.12Å | 1.12Å | |
C3 | N4 | sing | 1.48Å | 1.48Å | |
C3 | H31 | sing | 1.11Å | 1.11Å | |
C3 | H32 | sing | 1.12Å | 1.12Å | |
N4 | C5 | sing | 1.48Å | 1.48Å | |
N4 | HN4 | sing | 1.00Å | 1.00Å | |
C5 | C6 | sing | 1.50Å | 1.50Å | |
C5 | H51 | sing | 1.11Å | 1.11Å | |
C5 | H52 | sing | 1.11Å | 1.11Å | |
C6 | N7 | sing | 1.47Å | 1.47Å | |
C6 | H61 | sing | 1.12Å | 1.12Å | |
C6 | H62 | sing | 1.12Å | 1.12Å | |
N7 | C8 | sing | 1.48Å | 1.48Å | |
N7 | HN7 | sing | 1.00Å | 1.00Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
C8 | H81 | sing | 1.12Å | 1.12Å | |
C8 | H82 | sing | 1.12Å | 1.12Å | |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C9 | H91 | sing | 1.11Å | 1.11Å | |
C9 | H92 | sing | 1.11Å | 1.11Å | |
C10 | N11 | sing | 1.46Å | 1.46Å | |
C10 | H101 | sing | 1.12Å | 1.12Å | |
C10 | H102 | sing | 1.12Å | 1.12Å | |
N11 | C12 | sing | 1.48Å | 1.48Å | |
N11 | H11 | sing | 1.00Å | 1.00Å | |
C12 | C13 | sing | 1.52Å | 1.52Å | |
C12 | H121 | sing | 1.11Å | 1.11Å | |
C12 | H122 | sing | 1.11Å | 1.11Å | |
C13 | N14 | sing | 1.48Å | 1.48Å | |
C13 | H131 | sing | 1.12Å | 1.12Å | |
C13 | H132 | sing | 1.12Å | 1.12Å | |
N14 | H14 | sing | 1.00Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | CU1 | N7 | 84.8° | 84.8° |
N4 | CU1 | N11 | 179.0° | 179.0° |
N4 | CU1 | N14 | 94.7° | 94.7° |
CU1 | N4 | C3 | 116.3° | 116.3° |
CU1 | N4 | C5 | 108.3° | 108.3° |
CU1 | N4 | HN4 | 106.1° | 106.1° |
N7 | CU1 | N11 | 94.3° | 94.3° |
N7 | CU1 | N14 | 179.2° | 179.2° |
CU1 | N7 | C6 | 107.2° | 107.2° |
CU1 | N7 | C8 | 118.8° | 118.8° |
CU1 | N7 | HN7 | 105.0° | 105.0° |
N11 | CU1 | N14 | 86.2° | 86.2° |
CU1 | N11 | C10 | 114.1° | 114.1° |
CU1 | N11 | C12 | 108.8° | 108.8° |
CU1 | N11 | H11 | 108.6° | 108.6° |
CU1 | N14 | C1 | 114.5° | 114.5° |
CU1 | N14 | C13 | 107.3° | 107.3° |
CU1 | N14 | H14 | 108.2° | 108.2° |
C2 | C1 | N14 | 112.3° | 112.3° |
C2 | C1 | H11A | 111.2° | 111.2° |
C2 | C1 | H12 | 111.2° | 111.2° |
C1 | C2 | C3 | 113.5° | 113.5° |
C1 | C2 | H21 | 110.7° | 110.7° |
C1 | C2 | H22 | 110.7° | 110.7° |
N14 | C1 | H11A | 111.2° | 111.2° |
N14 | C1 | H12 | 111.2° | 111.2° |
C1 | N14 | C13 | 111.4° | 111.4° |
C1 | N14 | H14 | 103.9° | 103.9° |
H11A | C1 | H12 | 99.2° | 99.2° |
C3 | C2 | H21 | 110.7° | 110.7° |
C3 | C2 | H22 | 110.7° | 110.7° |
C2 | C3 | N4 | 108.8° | 108.8° |
C2 | C3 | H31 | 112.4° | 112.4° |
C2 | C3 | H32 | 112.4° | 112.4° |
H21 | C2 | H22 | 99.6° | 99.6° |
N4 | C3 | H31 | 112.4° | 112.4° |
N4 | C3 | H32 | 112.4° | 112.4° |
C3 | N4 | C5 | 111.2° | 111.2° |
C3 | N4 | HN4 | 102.9° | 102.9° |
H31 | C3 | H32 | 98.0° | 98.0° |
C5 | N4 | HN4 | 111.9° | 111.9° |
N4 | C5 | C6 | 108.0° | 108.0° |
N4 | C5 | H51 | 112.8° | 112.8° |
N4 | C5 | H52 | 112.8° | 112.8° |
C6 | C5 | H51 | 112.8° | 112.8° |
C6 | C5 | H52 | 112.7° | 112.7° |
C5 | C6 | N7 | 109.3° | 109.3° |
C5 | C6 | H61 | 112.3° | 112.3° |
C5 | C6 | H62 | 112.3° | 112.3° |
H51 | C5 | H52 | 97.7° | 97.7° |
N7 | C6 | H61 | 112.3° | 112.3° |
N7 | C6 | H62 | 112.3° | 112.3° |
C6 | N7 | C8 | 110.6° | 110.6° |
C6 | N7 | HN7 | 114.1° | 114.1° |
H61 | C6 | H62 | 98.1° | 98.1° |
C8 | N7 | HN7 | 101.1° | 101.1° |
N7 | C8 | C9 | 109.6° | 109.6° |
N7 | C8 | H81 | 112.2° | 112.2° |
N7 | C8 | H82 | 112.2° | 112.2° |
C9 | C8 | H81 | 112.2° | 112.2° |
C9 | C8 | H82 | 112.1° | 112.1° |
C8 | C9 | C10 | 114.8° | 114.8° |
C8 | C9 | H91 | 110.2° | 110.2° |
C8 | C9 | H92 | 110.2° | 110.2° |
H81 | C8 | H82 | 98.3° | 98.3° |
C10 | C9 | H91 | 110.3° | 110.3° |
C10 | C9 | H92 | 110.3° | 110.3° |
C9 | C10 | N11 | 110.3° | 110.3° |
C9 | C10 | H101 | 111.9° | 111.9° |
C9 | C10 | H102 | 111.9° | 111.9° |
H91 | C9 | H92 | 100.0° | 100.0° |
N11 | C10 | H101 | 111.9° | 111.9° |
N11 | C10 | H102 | 111.9° | 111.9° |
C10 | N11 | C12 | 114.3° | 114.3° |
C10 | N11 | H11 | 102.3° | 102.3° |
H101 | C10 | H102 | 98.5° | 98.5° |
C12 | N11 | H11 | 108.4° | 108.4° |
N11 | C12 | C13 | 108.7° | 108.7° |
N11 | C12 | H121 | 112.5° | 112.5° |
N11 | C12 | H122 | 112.5° | 112.5° |
C13 | C12 | H121 | 112.5° | 112.5° |
C13 | C12 | H122 | 112.5° | 112.5° |
C12 | C13 | N14 | 109.9° | 109.9° |
C12 | C13 | H131 | 112.1° | 112.1° |
C12 | C13 | H132 | 112.1° | 112.1° |
H121 | C12 | H122 | 97.9° | 97.9° |
N14 | C13 | H131 | 112.1° | 112.1° |
N14 | C13 | H132 | 112.1° | 112.1° |
C13 | N14 | H14 | 111.5° | 111.5° |
H131 | C13 | H132 | 98.3° | 98.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N4 | CU1 | N7 | N11 | 179.5° | 179.5° |
N4 | CU1 | N7 | N14 | 52.3° | 52.3° |
N4 | CU1 | N11 | N14 | 150.7° | 150.7° |
N4 | CU1 | N14 | C1 | 39.8° | 39.8° |
CU1 | N4 | C3 | C2 | 59.4° | 59.4° |
CU1 | N4 | C3 | C5 | 124.5° | 124.5° |
CU1 | N4 | C3 | HN4 | 115.6° | 115.6° |
CU1 | N4 | C3 | H31 | 65.8° | 65.8° |
CU1 | N4 | C3 | H32 | 175.4° | 175.4° |
CU1 | N4 | C5 | HN4 | 116.6° | 116.6° |
CU1 | N4 | C5 | C6 | 36.8° | 36.8° |
CU1 | N4 | C5 | H51 | 88.5° | 88.5° |
CU1 | N4 | C5 | H52 | 162.0° | 162.0° |
N4 | CU1 | N7 | C6 | 16.6° | 16.6° |
N4 | CU1 | N7 | C8 | 142.8° | 142.8° |
N4 | CU1 | N7 | HN7 | 105.1° | 105.1° |
N4 | CU1 | N11 | C10 | 69.7° | 69.7° |
N4 | CU1 | N11 | C12 | 161.4° | 161.4° |
N4 | CU1 | N11 | H11 | 43.6° | 43.6° |
N4 | CU1 | N14 | C13 | 164.0° | 164.0° |
N4 | CU1 | N14 | H14 | 75.5° | 75.5° |
N7 | CU1 | N11 | N14 | 179.4° | 179.4° |
N7 | CU1 | N14 | C1 | 12.4° | 12.4° |
N7 | CU1 | N4 | C3 | 137.4° | 137.4° |
N7 | CU1 | N4 | C5 | 11.5° | 11.5° |
N7 | CU1 | N4 | HN4 | 108.8° | 108.8° |
CU1 | N7 | C6 | C5 | 41.7° | 41.7° |
CU1 | N7 | C6 | C8 | 131.0° | 131.0° |
CU1 | N7 | C6 | HN7 | 115.8° | 115.8° |
CU1 | N7 | C6 | H61 | 167.0° | 167.0° |
CU1 | N7 | C6 | H62 | 83.6° | 83.6° |
CU1 | N7 | C8 | HN7 | 114.1° | 114.1° |
CU1 | N7 | C8 | C9 | 52.4° | 52.4° |
CU1 | N7 | C8 | H81 | 177.6° | 177.6° |
CU1 | N7 | C8 | H82 | 72.9° | 72.9° |
N7 | CU1 | N11 | C10 | 41.1° | 41.1° |
N7 | CU1 | N11 | C12 | 170.0° | 170.0° |
N7 | CU1 | N11 | H11 | 72.2° | 72.2° |
N7 | CU1 | N14 | C13 | 111.8° | 111.8° |
N7 | CU1 | N14 | H14 | 127.7° | 127.7° |
N11 | CU1 | N14 | C1 | 139.7° | 139.7° |
N11 | CU1 | N4 | C3 | 108.8° | 108.8° |
N11 | CU1 | N4 | C5 | 17.2° | 17.2° |
N11 | CU1 | N4 | HN4 | 137.5° | 137.5° |
N11 | CU1 | N7 | C6 | 163.9° | 163.9° |
N11 | CU1 | N7 | C8 | 37.7° | 37.7° |
N11 | CU1 | N7 | HN7 | 74.4° | 74.4° |
CU1 | N11 | C10 | C9 | 62.1° | 62.1° |
CU1 | N11 | C10 | C12 | 126.0° | 126.0° |
CU1 | N11 | C10 | H11 | 117.0° | 117.0° |
CU1 | N11 | C10 | H101 | 172.7° | 172.7° |
CU1 | N11 | C10 | H102 | 63.2° | 63.2° |
CU1 | N11 | C12 | H11 | 117.9° | 117.9° |
CU1 | N11 | C12 | C13 | 34.2° | 34.2° |
CU1 | N11 | C12 | H121 | 159.5° | 159.5° |
CU1 | N11 | C12 | H122 | 91.0° | 91.0° |
N11 | CU1 | N14 | C13 | 15.5° | 15.5° |
N11 | CU1 | N14 | H14 | 105.0° | 105.0° |
CU1 | N14 | C1 | C2 | 58.0° | 58.0° |
CU1 | N14 | C1 | C13 | 122.0° | 122.0° |
CU1 | N14 | C1 | H14 | 117.8° | 117.8° |
CU1 | N14 | C1 | H11A | 176.7° | 176.7° |
CU1 | N14 | C1 | H12 | 67.2° | 67.2° |
N14 | CU1 | N4 | C3 | 41.9° | 41.9° |
N14 | CU1 | N4 | C5 | 167.9° | 167.9° |
N14 | CU1 | N4 | HN4 | 71.8° | 71.8° |
N14 | CU1 | N7 | C6 | 68.8° | 68.8° |
N14 | CU1 | N7 | C8 | 164.9° | 164.9° |
N14 | CU1 | N7 | HN7 | 52.9° | 52.9° |
N14 | CU1 | N11 | C10 | 139.5° | 139.5° |
N14 | CU1 | N11 | C12 | 10.7° | 10.7° |
N14 | CU1 | N11 | H11 | 107.1° | 107.1° |
CU1 | N14 | C13 | C12 | 38.6° | 38.6° |
CU1 | N14 | C13 | H14 | 118.4° | 118.4° |
CU1 | N14 | C13 | H131 | 86.6° | 86.6° |
CU1 | N14 | C13 | H132 | 163.9° | 163.9° |
C2 | C1 | N14 | H11A | 125.3° | 125.3° |
C2 | C1 | N14 | H12 | 125.2° | 125.2° |
C2 | C1 | H11A | H12 | 117.1° | 117.1° |
C1 | C2 | C3 | H21 | 125.3° | 125.3° |
C1 | C2 | C3 | H22 | 125.2° | 125.2° |
C1 | C2 | H21 | H22 | 116.6° | 116.6° |
C1 | C2 | C3 | N4 | 72.9° | 72.9° |
C1 | C2 | C3 | H31 | 52.3° | 52.3° |
C1 | C2 | C3 | H32 | 161.8° | 161.8° |
C2 | C1 | N14 | C13 | 180.0° | 180.0° |
C2 | C1 | N14 | H14 | 59.8° | 59.8° |
N14 | C1 | H11A | H12 | 117.1° | 117.1° |
N14 | C1 | C2 | C3 | 73.9° | 73.9° |
N14 | C1 | C2 | H21 | 160.8° | 160.8° |
N14 | C1 | C2 | H22 | 51.3° | 51.3° |
C1 | N14 | C13 | C12 | 164.7° | 164.7° |
C1 | N14 | C13 | H14 | 115.6° | 115.6° |
C1 | N14 | C13 | H131 | 39.4° | 39.4° |
C1 | N14 | C13 | H132 | 70.1° | 70.1° |
H11A | C1 | C2 | C3 | 160.8° | 160.8° |
H11A | C1 | C2 | H21 | 35.5° | 35.5° |
H11A | C1 | C2 | H22 | 74.0° | 74.0° |
H11A | C1 | N14 | C13 | 54.7° | 54.7° |
H11A | C1 | N14 | H14 | 65.5° | 65.5° |
H12 | C1 | C2 | C3 | 51.3° | 51.3° |
H12 | C1 | C2 | H21 | 74.0° | 74.0° |
H12 | C1 | C2 | H22 | 176.6° | 176.6° |
H12 | C1 | N14 | C13 | 54.8° | 54.8° |
H12 | C1 | N14 | H14 | 175.0° | 175.0° |
C3 | C2 | H21 | H22 | 116.6° | 116.6° |
C2 | C3 | N4 | H31 | 125.3° | 125.3° |
C2 | C3 | N4 | H32 | 125.2° | 125.2° |
C2 | C3 | H31 | H32 | 118.4° | 118.4° |
C2 | C3 | N4 | C5 | 176.1° | 176.1° |
C2 | C3 | N4 | HN4 | 56.2° | 56.2° |
H21 | C2 | C3 | N4 | 161.8° | 161.8° |
H21 | C2 | C3 | H31 | 72.9° | 72.9° |
H21 | C2 | C3 | H32 | 36.6° | 36.6° |
H22 | C2 | C3 | N4 | 52.3° | 52.3° |
H22 | C2 | C3 | H31 | 177.6° | 177.6° |
H22 | C2 | C3 | H32 | 72.9° | 72.9° |
N4 | C3 | H31 | H32 | 118.4° | 118.4° |
C3 | N4 | C5 | HN4 | 114.4° | 114.4° |
C3 | N4 | C5 | C6 | 165.7° | 165.7° |
C3 | N4 | C5 | H51 | 40.4° | 40.4° |
C3 | N4 | C5 | H52 | 69.0° | 69.0° |
H31 | C3 | N4 | C5 | 58.6° | 58.6° |
H31 | C3 | N4 | HN4 | 178.6° | 178.6° |
H32 | C3 | N4 | C5 | 50.9° | 50.9° |
H32 | C3 | N4 | HN4 | 69.1° | 69.1° |
N4 | C5 | C6 | H51 | 125.3° | 125.3° |
N4 | C5 | C6 | H52 | 125.3° | 125.3° |
N4 | C5 | H51 | H52 | 118.7° | 118.7° |
N4 | C5 | C6 | N7 | 52.9° | 52.9° |
N4 | C5 | C6 | H61 | 178.1° | 178.1° |
N4 | C5 | C6 | H62 | 72.4° | 72.4° |
HN4 | N4 | C5 | C6 | 79.8° | 79.8° |
HN4 | N4 | C5 | H51 | 154.9° | 154.9° |
HN4 | N4 | C5 | H52 | 45.4° | 45.4° |
C6 | C5 | H51 | H52 | 118.6° | 118.6° |
C5 | C6 | N7 | H61 | 125.3° | 125.3° |
C5 | C6 | N7 | H62 | 125.3° | 125.3° |
C5 | C6 | H61 | H62 | 118.2° | 118.2° |
C5 | C6 | N7 | C8 | 172.7° | 172.7° |
C5 | C6 | N7 | HN7 | 74.1° | 74.1° |
H51 | C5 | C6 | N7 | 72.4° | 72.4° |
H51 | C5 | C6 | H61 | 52.8° | 52.8° |
H51 | C5 | C6 | H62 | 162.3° | 162.3° |
H52 | C5 | C6 | N7 | 178.2° | 178.2° |
H52 | C5 | C6 | H61 | 56.6° | 56.6° |
H52 | C5 | C6 | H62 | 52.9° | 52.9° |
N7 | C6 | H61 | H62 | 118.2° | 118.2° |
C6 | N7 | C8 | HN7 | 121.3° | 121.3° |
C6 | N7 | C8 | C9 | 177.0° | 177.0° |
C6 | N7 | C8 | H81 | 57.8° | 57.8° |
C6 | N7 | C8 | H82 | 51.7° | 51.7° |
H61 | C6 | N7 | C8 | 62.1° | 62.1° |
H61 | C6 | N7 | HN7 | 51.2° | 51.2° |
H62 | C6 | N7 | C8 | 47.4° | 47.4° |
H62 | C6 | N7 | HN7 | 160.6° | 160.6° |
N7 | C8 | C9 | H81 | 125.3° | 125.3° |
N7 | C8 | C9 | H82 | 125.3° | 125.3° |
N7 | C8 | H81 | H82 | 118.1° | 118.1° |
N7 | C8 | C9 | C10 | 69.4° | 69.4° |
N7 | C8 | C9 | H91 | 55.9° | 55.9° |
N7 | C8 | C9 | H92 | 165.3° | 165.3° |
HN7 | N7 | C8 | C9 | 61.8° | 61.8° |
HN7 | N7 | C8 | H81 | 63.5° | 63.5° |
HN7 | N7 | C8 | H82 | 173.0° | 173.0° |
C9 | C8 | H81 | H82 | 118.1° | 118.1° |
C8 | C9 | C10 | H91 | 125.3° | 125.3° |
C8 | C9 | C10 | H92 | 125.3° | 125.3° |
C8 | C9 | H91 | H92 | 116.1° | 116.1° |
C8 | C9 | C10 | N11 | 76.9° | 76.9° |
C8 | C9 | C10 | H101 | 157.9° | 157.9° |
C8 | C9 | C10 | H102 | 48.4° | 48.4° |
H81 | C8 | C9 | C10 | 165.3° | 165.3° |
H81 | C8 | C9 | H91 | 69.4° | 69.4° |
H81 | C8 | C9 | H92 | 40.1° | 40.1° |
H82 | C8 | C9 | C10 | 55.9° | 55.9° |
H82 | C8 | C9 | H91 | 178.9° | 178.9° |
H82 | C8 | C9 | H92 | 69.4° | 69.4° |
C10 | C9 | H91 | H92 | 116.1° | 116.1° |
C9 | C10 | N11 | H101 | 125.2° | 125.2° |
C9 | C10 | N11 | H102 | 125.3° | 125.3° |
C9 | C10 | H101 | H102 | 117.8° | 117.8° |
C9 | C10 | N11 | C12 | 171.9° | 171.9° |
C9 | C10 | N11 | H11 | 54.9° | 54.9° |
H91 | C9 | C10 | N11 | 48.4° | 48.4° |
H91 | C9 | C10 | H101 | 76.9° | 76.9° |
H91 | C9 | C10 | H102 | 173.6° | 173.6° |
H92 | C9 | C10 | N11 | 157.9° | 157.9° |
H92 | C9 | C10 | H101 | 32.6° | 32.6° |
H92 | C9 | C10 | H102 | 76.9° | 76.9° |
N11 | C10 | H101 | H102 | 117.8° | 117.8° |
C10 | N11 | C12 | H11 | 113.3° | 113.3° |
C10 | N11 | C12 | C13 | 163.0° | 163.0° |
C10 | N11 | C12 | H121 | 71.7° | 71.7° |
C10 | N11 | C12 | H122 | 37.8° | 37.8° |
H101 | C10 | N11 | C12 | 46.6° | 46.6° |
H101 | C10 | N11 | H11 | 70.3° | 70.3° |
H102 | C10 | N11 | C12 | 62.9° | 62.9° |
H102 | C10 | N11 | H11 | 179.8° | 179.8° |
N11 | C12 | C13 | H121 | 125.3° | 125.3° |
N11 | C12 | C13 | H122 | 125.3° | 125.3° |
N11 | C12 | H121 | H122 | 118.4° | 118.4° |
N11 | C12 | C13 | N14 | 48.9° | 48.9° |
N11 | C12 | C13 | H131 | 76.3° | 76.3° |
N11 | C12 | C13 | H132 | 174.2° | 174.2° |
H11 | N11 | C12 | C13 | 83.7° | 83.7° |
H11 | N11 | C12 | H121 | 41.6° | 41.6° |
H11 | N11 | C12 | H122 | 151.1° | 151.1° |
C13 | C12 | H121 | H122 | 118.4° | 118.4° |
C12 | C13 | N14 | H131 | 125.3° | 125.3° |
C12 | C13 | N14 | H132 | 125.3° | 125.3° |
C12 | C13 | H131 | H132 | 118.0° | 118.0° |
C12 | C13 | N14 | H14 | 79.8° | 79.8° |
H121 | C12 | C13 | N14 | 174.2° | 174.2° |
H121 | C12 | C13 | H131 | 49.0° | 49.0° |
H121 | C12 | C13 | H132 | 60.5° | 60.5° |
H122 | C12 | C13 | N14 | 76.3° | 76.3° |
H122 | C12 | C13 | H131 | 158.4° | 158.4° |
H122 | C12 | C13 | H132 | 48.9° | 48.9° |
N14 | C13 | H131 | H132 | 118.0° | 118.0° |
H131 | C13 | N14 | H14 | 155.0° | 155.0° |
H132 | C13 | N14 | H14 | 45.5° | 45.5° |