AGF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.19Å | |
C1 | O1A | sing | 1.35Å | 1.30Å | |
C1 | N2 | sing | 1.35Å | 1.33Å | |
O1A | CB1 | sing | 1.45Å | 1.40Å | |
CB1 | CG1 | sing | 1.51Å | 1.43Å | |
CB1 | HB11 | sing | 1.09Å | 1.12Å | |
CB1 | HB12 | sing | 1.09Å | 1.12Å | |
CG1 | CDB | doub | 1.38Å | 1.35Å | Aromatic |
CG1 | CDL | sing | 1.38Å | 1.35Å | Aromatic |
CDB | CEB | sing | 1.38Å | 1.35Å | Aromatic |
CDB | HD11 | sing | 1.08Å | 1.10Å | |
CDL | CEL | doub | 1.38Å | 1.35Å | Aromatic |
CDL | HD12 | sing | 1.08Å | 1.10Å | |
CEB | CZ1 | doub | 1.38Å | 1.35Å | Aromatic |
CEB | HE11 | sing | 1.08Å | 1.10Å | |
CEL | CZ1 | sing | 1.38Å | 1.35Å | Aromatic |
CEL | HE12 | sing | 1.08Å | 1.10Å | |
CZ1 | HZ1 | sing | 1.08Å | 1.10Å | |
C2 | O2 | doub | 1.21Å | 1.19Å | |
C2 | CA2 | sing | 1.51Å | 1.45Å | |
C2 | N3 | sing | 1.35Å | 1.37Å | |
CA2 | CB2 | sing | 1.53Å | 1.53Å | |
CA2 | N2 | sing | 1.46Å | 1.43Å | |
CA2 | HA2 | sing | 1.09Å | 1.11Å | |
CB2 | HB21 | sing | 1.09Å | 1.12Å | |
CB2 | HB22 | sing | 1.09Å | 1.12Å | |
CB2 | HB23 | sing | 1.09Å | 1.11Å | |
N2 | HN2 | sing | 0.97Å | 1.02Å | |
CA3 | N3 | sing | 1.47Å | 1.39Å | |
CA3 | P3 | sing | 1.82Å | 1.68Å | |
CA3 | HA31 | sing | 1.09Å | 1.12Å | |
CA3 | HA32 | sing | 1.09Å | 1.11Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
P3 | O1P | doub | 1.48Å | 1.55Å | |
P3 | O2P | sing | 1.61Å | 1.55Å | |
P3 | O3P | sing | 1.61Å | 1.65Å | |
O2P | HOP2 | sing | 0.97Å | 0.95Å | |
O3P | CA4 | sing | 1.43Å | 1.45Å | |
CA4 | C4 | sing | 1.51Å | 1.44Å | |
CA4 | CB4 | sing | 1.53Å | 1.53Å | |
CA4 | HA4 | sing | 1.09Å | 1.11Å | |
C4 | O41 | doub | 1.21Å | 1.19Å | |
C4 | O42 | sing | 1.34Å | 1.31Å | |
O42 | HO4 | sing | 0.97Å | 0.95Å | |
CB4 | CG4 | sing | 1.51Å | 1.44Å | |
CB4 | HB41 | sing | 1.09Å | 1.11Å | |
CB4 | HB42 | sing | 1.09Å | 1.12Å | |
CG4 | CDE | doub | 1.38Å | 1.35Å | Aromatic |
CG4 | CDO | sing | 1.38Å | 1.35Å | Aromatic |
CDE | CEE | sing | 1.38Å | 1.35Å | Aromatic |
CDE | HD41 | sing | 1.08Å | 1.10Å | |
CDO | CEO | doub | 1.38Å | 1.35Å | Aromatic |
CDO | HD42 | sing | 1.08Å | 1.10Å | |
CEE | CZ4 | doub | 1.38Å | 1.36Å | Aromatic |
CEE | HE41 | sing | 1.08Å | 1.10Å | |
CEO | CZ4 | sing | 1.38Å | 1.35Å | Aromatic |
CEO | HE42 | sing | 1.08Å | 1.10Å | |
CZ4 | HZ4 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O1A | 123.6° | 120.1° |
O1 | C1 | N2 | 119.6° | 120.0° |
O1A | C1 | N2 | 116.8° | 120.0° |
C1 | O1A | CB1 | 120.9° | 120.0° |
C1 | N2 | CA2 | 125.5° | 120.0° |
C1 | N2 | HN2 | 113.4° | 120.0° |
O1A | CB1 | CG1 | 110.9° | 109.5° |
O1A | CB1 | HB11 | 111.6° | 109.5° |
O1A | CB1 | HB12 | 111.6° | 109.5° |
CG1 | CB1 | HB11 | 111.7° | 109.4° |
CG1 | CB1 | HB12 | 111.7° | 109.5° |
CB1 | CG1 | CDB | 120.6° | 120.1° |
CB1 | CG1 | CDL | 119.3° | 119.9° |
HB11 | CB1 | HB12 | 98.7° | 109.5° |
CDB | CG1 | CDL | 120.1° | 120.0° |
CG1 | CDB | CEB | 120.0° | 120.1° |
CG1 | CDB | HD11 | 119.9° | 120.0° |
CG1 | CDL | CEL | 119.8° | 119.9° |
CG1 | CDL | HD12 | 120.0° | 120.0° |
CEB | CDB | HD11 | 120.1° | 119.9° |
CDB | CEB | CZ1 | 119.9° | 120.0° |
CDB | CEB | HE11 | 120.0° | 120.1° |
CEL | CDL | HD12 | 120.2° | 120.0° |
CDL | CEL | CZ1 | 120.4° | 120.0° |
CDL | CEL | HE12 | 119.7° | 120.0° |
CZ1 | CEB | HE11 | 120.1° | 120.0° |
CEB | CZ1 | CEL | 119.7° | 120.0° |
CEB | CZ1 | HZ1 | 120.2° | 120.1° |
CZ1 | CEL | HE12 | 119.9° | 120.0° |
CEL | CZ1 | HZ1 | 120.1° | 120.0° |
O2 | C2 | CA2 | 125.2° | 120.0° |
O2 | C2 | N3 | 119.0° | 120.0° |
CA2 | C2 | N3 | 115.6° | 120.0° |
C2 | CA2 | CB2 | 106.7° | 109.5° |
C2 | CA2 | N2 | 116.9° | 109.5° |
C2 | CA2 | HA2 | 107.2° | 109.4° |
C2 | N3 | CA3 | 123.4° | 120.0° |
C2 | N3 | HN3 | 117.8° | 120.0° |
CB2 | CA2 | N2 | 111.9° | 109.5° |
CB2 | CA2 | HA2 | 112.6° | 109.5° |
CA2 | CB2 | HB21 | 106.8° | 109.5° |
CA2 | CB2 | HB22 | 113.2° | 109.5° |
CA2 | CB2 | HB23 | 113.3° | 109.4° |
N2 | CA2 | HA2 | 101.5° | 109.5° |
CA2 | N2 | HN2 | 121.1° | 120.0° |
HB21 | CB2 | HB22 | 113.2° | 109.5° |
HB21 | CB2 | HB23 | 113.2° | 109.5° |
HB22 | CB2 | HB23 | 97.2° | 109.4° |
N3 | CA3 | P3 | 117.3° | 109.5° |
N3 | CA3 | HA31 | 109.3° | 109.5° |
N3 | CA3 | HA32 | 109.4° | 109.5° |
CA3 | N3 | HN3 | 118.8° | 119.9° |
P3 | CA3 | HA31 | 109.4° | 109.5° |
P3 | CA3 | HA32 | 109.4° | 109.5° |
CA3 | P3 | O1P | 111.0° | 109.5° |
CA3 | P3 | O2P | 100.8° | 109.5° |
CA3 | P3 | O3P | 109.4° | 109.5° |
HA31 | CA3 | HA32 | 100.8° | 109.5° |
O1P | P3 | O2P | 118.6° | 109.5° |
O1P | P3 | O3P | 113.3° | 109.4° |
O2P | P3 | O3P | 102.8° | 109.5° |
P3 | O2P | HOP2 | 100.8° | 106.8° |
P3 | O3P | CA4 | 118.2° | 106.8° |
O3P | CA4 | C4 | 100.8° | 109.5° |
O3P | CA4 | CB4 | 114.0° | 109.5° |
O3P | CA4 | HA4 | 109.7° | 109.5° |
C4 | CA4 | CB4 | 100.4° | 109.5° |
C4 | CA4 | HA4 | 121.6° | 109.4° |
CA4 | C4 | O41 | 122.2° | 120.0° |
CA4 | C4 | O42 | 116.9° | 120.1° |
CB4 | CA4 | HA4 | 110.1° | 109.4° |
CA4 | CB4 | CG4 | 118.4° | 109.5° |
CA4 | CB4 | HB41 | 109.0° | 109.4° |
CA4 | CB4 | HB42 | 109.0° | 109.5° |
O41 | C4 | O42 | 120.9° | 120.0° |
C4 | O42 | HO4 | 117.0° | 120.0° |
CG4 | CB4 | HB41 | 109.0° | 109.5° |
CG4 | CB4 | HB42 | 109.0° | 109.5° |
CB4 | CG4 | CDE | 120.7° | 120.0° |
CB4 | CG4 | CDO | 119.8° | 120.0° |
HB41 | CB4 | HB42 | 101.1° | 109.5° |
CDE | CG4 | CDO | 119.5° | 120.0° |
CG4 | CDE | CEE | 120.6° | 120.0° |
CG4 | CDE | HD41 | 119.7° | 120.0° |
CG4 | CDO | CEO | 120.0° | 120.0° |
CG4 | CDO | HD42 | 120.1° | 120.1° |
CEE | CDE | HD41 | 119.7° | 120.0° |
CDE | CEE | CZ4 | 119.8° | 120.0° |
CDE | CEE | HE41 | 120.0° | 120.0° |
CEO | CDO | HD42 | 119.9° | 119.9° |
CDO | CEO | CZ4 | 120.7° | 120.0° |
CDO | CEO | HE42 | 119.5° | 120.0° |
CZ4 | CEE | HE41 | 120.2° | 119.9° |
CEE | CZ4 | CEO | 119.4° | 120.0° |
CEE | CZ4 | HZ4 | 120.5° | 120.0° |
CZ4 | CEO | HE42 | 119.8° | 120.0° |
CEO | CZ4 | HZ4 | 120.2° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O1A | N2 | 179.9° | 179.9° |
O1 | C1 | O1A | CB1 | 2.7° | 0.0° |
O1 | C1 | N2 | CA2 | 172.9° | 0.1° |
O1 | C1 | N2 | HN2 | 7.1° | 180.0° |
C1 | O1A | CB1 | CG1 | 169.9° | 179.9° |
C1 | O1A | CB1 | HB11 | 64.8° | 60.0° |
C1 | O1A | CB1 | HB12 | 44.6° | 60.0° |
O1A | C1 | N2 | CA2 | 7.2° | 180.0° |
O1A | C1 | N2 | HN2 | 172.8° | 0.0° |
N2 | C1 | O1A | CB1 | 177.3° | 180.0° |
C1 | N2 | CA2 | C2 | 63.2° | 150.0° |
C1 | N2 | CA2 | CB2 | 173.3° | 90.0° |
C1 | N2 | CA2 | HN2 | 180.0° | 180.0° |
C1 | N2 | CA2 | HA2 | 53.0° | 30.1° |
O1A | CB1 | CG1 | HB11 | 125.2° | 120.0° |
O1A | CB1 | CG1 | HB12 | 125.2° | 120.1° |
O1A | CB1 | HB11 | HB12 | 117.5° | 120.0° |
O1A | CB1 | CG1 | CDB | 106.5° | 90.0° |
O1A | CB1 | CG1 | CDL | 72.1° | 90.3° |
CG1 | CB1 | HB11 | HB12 | 117.6° | 120.0° |
CB1 | CG1 | CDB | CDL | 178.6° | 179.7° |
CB1 | CG1 | CDB | CEB | 178.9° | 180.0° |
CB1 | CG1 | CDB | HD11 | 1.1° | 0.1° |
CB1 | CG1 | CDL | CEL | 178.8° | 179.8° |
CB1 | CG1 | CDL | HD12 | 1.1° | 0.2° |
HB11 | CB1 | CG1 | CDB | 18.7° | 30.0° |
HB11 | CB1 | CG1 | CDL | 162.6° | 149.7° |
HB12 | CB1 | CG1 | CDB | 128.3° | 150.0° |
HB12 | CB1 | CG1 | CDL | 53.1° | 29.7° |
CG1 | CDB | CEB | HD11 | 180.0° | 179.9° |
CDB | CG1 | CDL | CEL | 0.2° | 0.5° |
CDB | CG1 | CDL | HD12 | 179.8° | 179.9° |
CG1 | CDB | CEB | CZ1 | 0.5° | 0.0° |
CG1 | CDB | CEB | HE11 | 179.5° | 179.9° |
CDL | CG1 | CDB | CEB | 0.3° | 0.3° |
CDL | CG1 | CDB | HD11 | 179.7° | 179.8° |
CG1 | CDL | CEL | HD12 | 180.0° | 179.5° |
CG1 | CDL | CEL | CZ1 | 0.3° | 0.5° |
CG1 | CDL | CEL | HE12 | 179.7° | 179.7° |
CDB | CEB | CZ1 | HE11 | 180.0° | 179.9° |
CDB | CEB | CZ1 | CEL | 0.6° | 0.1° |
CDB | CEB | CZ1 | HZ1 | 179.3° | 180.0° |
HD11 | CDB | CEB | CZ1 | 179.5° | 179.9° |
HD11 | CDB | CEB | HE11 | 0.5° | 0.0° |
CDL | CEL | CZ1 | CEB | 0.5° | 0.2° |
CDL | CEL | CZ1 | HE12 | 180.0° | 179.8° |
CDL | CEL | CZ1 | HZ1 | 179.4° | 179.8° |
HD12 | CDL | CEL | CZ1 | 179.6° | 180.0° |
HD12 | CDL | CEL | HE12 | 0.3° | 0.2° |
CEB | CZ1 | CEL | HZ1 | 180.0° | 180.0° |
CEB | CZ1 | CEL | HE12 | 179.5° | 180.0° |
HE11 | CEB | CZ1 | CEL | 179.4° | 180.0° |
HE11 | CEB | CZ1 | HZ1 | 0.7° | 0.0° |
HE12 | CEL | CZ1 | HZ1 | 0.6° | 0.0° |
O2 | C2 | CA2 | N3 | 175.1° | 180.0° |
O2 | C2 | CA2 | CB2 | 72.0° | 120.0° |
O2 | C2 | CA2 | N2 | 54.1° | 0.0° |
O2 | C2 | CA2 | HA2 | 167.1° | 120.0° |
O2 | C2 | N3 | CA3 | 4.5° | 0.1° |
O2 | C2 | N3 | HN3 | 175.5° | 180.0° |
C2 | CA2 | CB2 | N2 | 129.0° | 120.0° |
C2 | CA2 | CB2 | HA2 | 117.4° | 120.0° |
C2 | CA2 | N2 | HA2 | 116.2° | 120.0° |
C2 | CA2 | CB2 | HB21 | 180.0° | 60.0° |
C2 | CA2 | CB2 | HB22 | 54.8° | 60.0° |
C2 | CA2 | CB2 | HB23 | 54.7° | 179.9° |
C2 | CA2 | N2 | HN2 | 116.8° | 30.0° |
CA2 | C2 | N3 | CA3 | 179.9° | 180.0° |
CA2 | C2 | N3 | HN3 | 0.0° | 0.1° |
N3 | C2 | CA2 | CB2 | 103.1° | 60.0° |
N3 | C2 | CA2 | N2 | 130.8° | 180.0° |
N3 | C2 | CA2 | HA2 | 17.8° | 60.0° |
C2 | N3 | CA3 | HN3 | 180.0° | 179.9° |
C2 | N3 | CA3 | P3 | 109.1° | 90.0° |
C2 | N3 | CA3 | HA31 | 16.1° | 150.0° |
C2 | N3 | CA3 | HA32 | 125.6° | 30.0° |
CB2 | CA2 | N2 | HA2 | 120.3° | 120.1° |
CA2 | CB2 | HB21 | HB22 | 125.3° | 120.0° |
CA2 | CB2 | HB21 | HB23 | 125.3° | 120.0° |
CA2 | CB2 | HB22 | HB23 | 119.2° | 119.9° |
CB2 | CA2 | N2 | HN2 | 6.6° | 90.0° |
N2 | CA2 | CB2 | HB21 | 50.9° | 60.0° |
N2 | CA2 | CB2 | HB22 | 74.3° | 180.0° |
N2 | CA2 | CB2 | HB23 | 176.3° | 60.1° |
HA2 | CA2 | CB2 | HB21 | 62.7° | 180.0° |
HA2 | CA2 | CB2 | HB22 | 172.1° | 59.9° |
HA2 | CA2 | CB2 | HB23 | 62.6° | 60.0° |
HA2 | CA2 | N2 | HN2 | 127.0° | 150.0° |
HB21 | CB2 | HB22 | HB23 | 119.1° | 120.0° |
N3 | CA3 | P3 | HA31 | 125.2° | 120.0° |
N3 | CA3 | P3 | HA32 | 125.3° | 120.0° |
N3 | CA3 | HA31 | HA32 | 115.1° | 120.0° |
N3 | CA3 | P3 | O1P | 75.0° | 60.0° |
N3 | CA3 | P3 | O2P | 158.5° | 60.0° |
N3 | CA3 | P3 | O3P | 50.7° | 180.0° |
P3 | CA3 | HA31 | HA32 | 115.1° | 120.0° |
P3 | CA3 | N3 | HN3 | 70.8° | 90.0° |
CA3 | P3 | O1P | O2P | 115.9° | 120.0° |
CA3 | P3 | O1P | O3P | 123.5° | 120.0° |
CA3 | P3 | O2P | O3P | 112.9° | 120.0° |
CA3 | P3 | O2P | HOP2 | 180.0° | 60.0° |
CA3 | P3 | O3P | CA4 | 167.3° | 180.0° |
HA31 | CA3 | N3 | HN3 | 163.9° | 30.0° |
HA31 | CA3 | P3 | O1P | 50.2° | 180.0° |
HA31 | CA3 | P3 | O2P | 76.3° | 60.0° |
HA31 | CA3 | P3 | O3P | 175.9° | 60.0° |
HA32 | CA3 | N3 | HN3 | 54.4° | 150.0° |
HA32 | CA3 | P3 | O1P | 159.7° | 60.0° |
HA32 | CA3 | P3 | O2P | 33.3° | 180.0° |
HA32 | CA3 | P3 | O3P | 74.6° | 60.0° |
O1P | P3 | O2P | O3P | 125.8° | 120.0° |
O1P | P3 | O2P | HOP2 | 58.7° | 180.0° |
O1P | P3 | O3P | CA4 | 43.0° | 60.0° |
O2P | P3 | O3P | CA4 | 86.2° | 60.0° |
O3P | P3 | O2P | HOP2 | 67.1° | 60.0° |
P3 | O3P | CA4 | C4 | 87.7° | 120.0° |
P3 | O3P | CA4 | CB4 | 165.7° | 119.9° |
P3 | O3P | CA4 | HA4 | 41.7° | 0.0° |
O3P | CA4 | C4 | CB4 | 117.1° | 120.1° |
O3P | CA4 | C4 | HA4 | 121.4° | 120.0° |
O3P | CA4 | CB4 | HA4 | 123.8° | 120.0° |
O3P | CA4 | C4 | O41 | 35.2° | 0.1° |
O3P | CA4 | C4 | O42 | 144.5° | 180.0° |
O3P | CA4 | CB4 | CG4 | 178.3° | 60.0° |
O3P | CA4 | CB4 | HB41 | 53.0° | 60.1° |
O3P | CA4 | CB4 | HB42 | 56.5° | 180.0° |
C4 | CA4 | CB4 | HA4 | 129.3° | 119.9° |
CA4 | C4 | O41 | O42 | 179.7° | 179.9° |
CA4 | C4 | O42 | HO4 | 180.0° | 179.9° |
C4 | CA4 | CB4 | CG4 | 74.8° | 180.0° |
C4 | CA4 | CB4 | HB41 | 159.9° | 60.0° |
C4 | CA4 | CB4 | HB42 | 50.4° | 59.9° |
CB4 | CA4 | C4 | O41 | 81.9° | 120.0° |
CB4 | CA4 | C4 | O42 | 98.4° | 59.9° |
CA4 | CB4 | CG4 | HB41 | 125.3° | 120.0° |
CA4 | CB4 | CG4 | HB42 | 125.2° | 120.0° |
CA4 | CB4 | HB41 | HB42 | 114.7° | 120.0° |
CA4 | CB4 | CG4 | CDE | 75.3° | 90.0° |
CA4 | CB4 | CG4 | CDO | 102.9° | 90.3° |
HA4 | CA4 | C4 | O41 | 156.6° | 120.1° |
HA4 | CA4 | C4 | O42 | 23.2° | 60.0° |
HA4 | CA4 | CB4 | CG4 | 54.5° | 60.0° |
HA4 | CA4 | CB4 | HB41 | 70.8° | 180.0° |
HA4 | CA4 | CB4 | HB42 | 179.7° | 60.0° |
O41 | C4 | O42 | HO4 | 0.3° | 0.0° |
CG4 | CB4 | HB41 | HB42 | 114.7° | 120.0° |
CB4 | CG4 | CDE | CDO | 178.2° | 179.7° |
CB4 | CG4 | CDE | CEE | 179.9° | 180.0° |
CB4 | CG4 | CDE | HD41 | 0.0° | 0.1° |
CB4 | CG4 | CDO | CEO | 179.4° | 179.8° |
CB4 | CG4 | CDO | HD42 | 0.6° | 0.2° |
HB41 | CB4 | CG4 | CDE | 50.0° | 30.0° |
HB41 | CB4 | CG4 | CDO | 131.8° | 149.7° |
HB42 | CB4 | CG4 | CDE | 159.5° | 150.0° |
HB42 | CB4 | CG4 | CDO | 22.3° | 29.7° |
CG4 | CDE | CEE | HD41 | 179.9° | 179.9° |
CDE | CG4 | CDO | CEO | 1.1° | 0.5° |
CDE | CG4 | CDO | HD42 | 178.8° | 179.9° |
CG4 | CDE | CEE | CZ4 | 1.7° | 0.0° |
CG4 | CDE | CEE | HE41 | 178.4° | 179.9° |
CDO | CG4 | CDE | CEE | 1.7° | 0.3° |
CDO | CG4 | CDE | HD41 | 178.2° | 179.8° |
CG4 | CDO | CEO | HD42 | 179.9° | 179.6° |
CG4 | CDO | CEO | CZ4 | 0.5° | 0.4° |
CG4 | CDO | CEO | HE42 | 179.5° | 179.7° |
CDE | CEE | CZ4 | HE41 | 179.9° | 180.0° |
CDE | CEE | CZ4 | CEO | 1.0° | 0.0° |
CDE | CEE | CZ4 | HZ4 | 178.9° | 180.0° |
HD41 | CDE | CEE | CZ4 | 178.3° | 180.0° |
HD41 | CDE | CEE | HE41 | 1.7° | 0.0° |
CDO | CEO | CZ4 | CEE | 0.5° | 0.2° |
CDO | CEO | CZ4 | HE42 | 179.9° | 179.8° |
CDO | CEO | CZ4 | HZ4 | 179.5° | 179.8° |
HD42 | CDO | CEO | CZ4 | 179.4° | 180.0° |
HD42 | CDO | CEO | HE42 | 0.5° | 0.2° |
CEE | CZ4 | CEO | HZ4 | 180.0° | 180.0° |
CEE | CZ4 | CEO | HE42 | 179.6° | 180.0° |
HE41 | CEE | CZ4 | CEO | 179.0° | 180.0° |
HE41 | CEE | CZ4 | HZ4 | 1.0° | 0.0° |
HE42 | CEO | CZ4 | HZ4 | 0.4° | 0.0° |