Methotrexate (MTX) Summary
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- Dihedrals
Dihedrals Table
| Dih. | Atom names | Experimental | Type |
|---|---|---|---|
| 1 | N1.1-C2.2-N3.4-C4.54-3-1-0 N1.5-C2.4-N3.2-C4.1 | 2.369 | Rigid Ring |
| 2 | N1.1-C8A.12-C4A.7-C4.54-6-11-0 N1.5-C8A.7-C4A.12-C4.1 | 7.46 | Rigid Ring |
| 3 | N1.1-C8A.12-C4A.7-N5.87-6-11-0 N1.8-C8A.7-C4A.12-N5.1 | -168.206 | Rigid Ring |
| 4 | N1.1-C8A.12-N8.11-C7.109-10-11-0 N1.10-C8A.11-N8.12-C7.1 | 177.454 | Rigid Ring |
| 5 | C2.2-N1.1-C8A.12-C4A.76-11-0-1 C2.7-N1.12-C8A.1-C4A.2 | -5.847 | Rigid Ring |
| 6 | C2.2-N1.1-C8A.12-N8.1110-11-0-1 C2.11-N1.12-C8A.1-N8.2 | -174.825 | Rigid Ring |
| 7 | C2.2-N3.4-C4.5-NA4.65-4-3-1 C2.6-N3.5-C4.4-NA4.2 | 179.412 | Rigid |
| 8 | C2.2-N3.4-C4.5-C4A.76-4-3-1 C2.7-N3.5-C4.4-C4A.2 | -1.377 | Rigid Ring |
| 9 | NA2.3-C2.2-N3.4-C4.54-3-1-2 NA2.5-C2.4-N3.2-C4.3 | -176.09 | Rigid |
| 10 | N3.4-C4.5-C4A.7-N5.87-6-4-3 N3.8-C4.7-C4A.5-N5.4 | 172.878 | Rigid Ring |
| 11 | N3.4-C4.5-C4A.7-C8A.1211-6-4-3 N3.12-C4.7-C4A.5-C8A.4 | -3.02 | Rigid Ring |
| 12 | C4.5-C4A.7-N5.8-C6.98-7-6-4 C4.9-C4A.8-N5.7-C6.5 | -177.904 | Rigid Ring |
| 13 | C4.5-C4A.7-C8A.12-N8.1110-11-6-4 C4.11-C4A.12-C8A.7-N8.5 | 174.59 | Rigid Ring |
| 14 | NA4.6-C4.5-C4A.7-N5.87-6-4-5 NA4.8-C4.7-C4A.5-N5.6 | -7.901 | Rigid |
| 15 | NA4.6-C4.5-C4A.7-C8A.1211-6-4-5 NA4.12-C4.7-C4A.5-C8A.6 | 176.201 | Rigid |
| 16 | C4A.7-N5.8-C6.9-C7.109-8-7-6 C4A.10-N5.9-C6.8-C7.7 | -1.647 | Rigid Ring |
| 17 | C4A.7-N5.8-C6.9-C9.1312-8-7-6 C4A.13-N5.9-C6.8-C9.7 | -171.194 | Rigid |
| 18 | C4A.7-C8A.12-N8.11-C7.109-10-11-6 C4A.10-C8A.11-N8.12-C7.7 | 7.625 | Rigid Ring |
| 19 | N5.8-C4A.7-C8A.12-N8.1110-11-6-7 N5.11-C4A.12-C8A.7-N8.8 | -1.076 | Rigid Ring |
| 20 | N5.8-C6.9-C7.10-N8.1110-9-8-7 N5.11-C6.10-C7.9-N8.8 | 8.444 | Rigid Ring |
| 21 | N5.8-C6.9-C9.13-N10.1413-12-8-7 N5.14-C6.13-C9.9-N10.8 | -162.159 | Flexible |
| 22 | C6.9-N5.8-C4A.7-C8A.1211-6-7-8 C6.12-N5.7-C4A.8-C8A.9 | -1.889 | Rigid Ring |
| 23 | C6.9-C7.10-N8.11-C8A.1211-10-9-8 C6.12-C7.11-N8.10-C8A.9 | -10.665 | Rigid Ring |
| 24 | C6.9-C9.13-N10.14-CM.1514-13-12-8 C6.15-C9.14-N10.13-CM.9 | -114.023 | Flexible |
| 25 | C6.9-C9.13-N10.14-C14.1918-13-12-8 C6.19-C9.14-N10.13-C14.9 | 55.082 | Flexible |
| 26 | C7.10-C6.9-C9.13-N10.1413-12-8-9 C7.14-C6.13-C9.9-N10.10 | 28.432 | Flexible |
| 27 | N8.11-C7.10-C6.9-C9.1312-8-9-10 N8.13-C7.9-C6.10-C9.11 | 177.597 | Rigid |
| 28 | C8A.12-N1.1-C2.2-NA2.32-1-0-11 C8A.3-N1.2-C2.1-NA2.12 | 179.479 | Rigid |
| 29 | C8A.12-N1.1-C2.2-N3.43-1-0-11 C8A.4-N1.2-C2.1-N3.12 | 0.96 | Rigid Ring |
| 30 | C9.13-N10.14-C14.19-C13.1817-18-13-12 C9.18-N10.19-C14.14-C13.13 | -178.178 | Flexible |
| 31 | C9.13-N10.14-C14.19-C15.2019-18-13-12 C9.20-N10.19-C14.14-C15.13 | 5.074 | Flexible |
| 32 | N10.14-C14.19-C13.18-C12.1716-17-18-13 N10.17-C14.18-C13.19-C12.14 | 177.795 | Rigid |
| 33 | N10.14-C14.19-C15.20-C16.2120-19-18-13 N10.21-C14.20-C15.19-C16.14 | -179.36 | Rigid |
| 34 | CM.15-N10.14-C14.19-C13.1817-18-13-14 CM.18-N10.19-C14.14-C13.15 | -10.281 | Flexible |
| 35 | CM.15-N10.14-C14.19-C15.2019-18-13-14 CM.20-N10.19-C14.14-C15.15 | 172.971 | Flexible |
| 36 | C11.16-C12.17-C13.18-C14.1918-17-16-15 C11.19-C12.18-C13.17-C14.16 | 2.456 | Rigid Ring |
| 37 | C11.16-C16.21-C15.20-C14.1918-19-20-15 C11.19-C16.20-C15.21-C14.16 | 1.539 | Rigid Ring |
| 38 | C11.16-C.22-N.24-CA.2524-23-21-15 C11.25-C.24-N.22-CA.16 | -170.981 | Rigid |
| 39 | C12.17-C11.16-C16.21-C15.2019-20-15-16 C12.20-C11.21-C16.16-C15.17 | -4.675 | Rigid Ring |
| 40 | C12.17-C11.16-C.22-O.2322-21-15-16 C12.23-C11.22-C.16-O.17 | 3.687 | Flexible |
| 41 | C12.17-C11.16-C.22-N.2423-21-15-16 C12.24-C11.22-C.16-N.17 | 162.912 | Flexible |
| 42 | C12.17-C13.18-C14.19-C15.2019-18-17-16 C12.20-C13.19-C14.18-C15.17 | -5.413 | Rigid Ring |
| 43 | C13.18-C12.17-C11.16-C16.2120-15-16-17 C13.21-C12.16-C11.17-C16.18 | 2.939 | Rigid Ring |
| 44 | C13.18-C12.17-C11.16-C.2221-15-16-17 C13.22-C12.16-C11.17-C.18 | 164.569 | Rigid |
| 45 | C13.18-C14.19-C15.20-C16.2120-19-18-17 C13.21-C14.20-C15.19-C16.18 | 3.789 | Rigid Ring |
| 46 | C15.20-C16.21-C11.16-C.2221-15-20-19 C15.22-C16.16-C11.21-C.20 | -165.383 | Rigid |
| 47 | C16.21-C11.16-C.22-O.2322-21-15-20 C16.23-C11.22-C.16-O.21 | 165.085 | Flexible |
| 48 | C16.21-C11.16-C.22-N.2423-21-15-20 C16.24-C11.22-C.16-N.21 | -35.69 | Flexible |
| 49 | C.22-N.24-CA.25-CT.2625-24-23-21 C.26-N.25-CA.24-CT.22 | -136.474 | Flexible |
| 50 | C.22-N.24-CA.25-CB.2928-24-23-21 C.29-N.25-CA.24-CB.22 | 117.091 | Flexible |
| 51 | O.23-C.22-N.24-CA.2524-23-21-22 O.25-C.24-N.22-CA.23 | -15.171 | Rigid |
| 52 | N.24-CA.25-CT.26-O1.2726-25-24-23 N.27-CA.26-CT.25-O1.24 | -16.342 | Flexible |
| 53 | N.24-CA.25-CT.26-O2.2827-25-24-23 N.28-CA.26-CT.25-O2.24 | 145.428 | Flexible |
| 54 | N.24-CA.25-CB.29-CG.3029-28-24-23 N.30-CA.29-CB.25-CG.24 | -78.519 | Flexible |
| 55 | CA.25-CB.29-CG.30-CD.3130-29-28-24 CA.31-CB.30-CG.29-CD.25 | -59.419 | Flexible |
| 56 | CT.26-CA.25-CB.29-CG.3029-28-24-25 CT.30-CA.29-CB.25-CG.26 | 177.89 | Flexible |
| 57 | O1.27-CT.26-CA.25-CB.2928-24-25-26 O1.29-CT.25-CA.26-CB.27 | 101.101 | Flexible |
| 58 | O2.28-CT.26-CA.25-CB.2928-24-25-27 O2.29-CT.25-CA.26-CB.28 | -97.129 | Flexible |
| 59 | CB.29-CG.30-CD.31-OE1.3231-30-29-28 CB.32-CG.31-CD.30-OE1.29 | 163.053 | Flexible |
| 60 | CB.29-CG.30-CD.31-OE2.3332-30-29-28 CB.33-CG.31-CD.30-OE2.29 | -3.402 | Flexible |
Dihedrals Histogram