Summary Geometry PCM/PTM Related PDB entries

A1ILE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C2	O1	doub	1.21Å	1.23Å
C2	N1	sing	1.35Å	1.35Å
N1	C3	sing	1.47Å	1.46Å
C3	N2	sing	1.47Å	1.46Å
N2	C4	sing	1.35Å	1.35Å
C4	C5	sing	1.51Å	1.49Å
C4	O2	doub	1.21Å	1.22Å
N2	C6	sing	1.47Å	1.47Å
C6	N3	sing	1.47Å	1.46Å
N3	C7	sing	1.35Å	1.34Å
C7	C8	sing	1.51Å	1.50Å
C7	O3	doub	1.21Å	1.23Å
N3	C9	sing	1.47Å	1.46Å
N1	C9	sing	1.47Å	1.46Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O1	119.2°	120.0°
C1	C2	N1	119.6°	120.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
O1	C2	N1	121.2°	120.0°
C2	N1	C3	125.3°	120.8°
C2	N1	C9	120.7°	120.9°
N1	C3	N2	112.3°	108.0°
C3	N1	C9	113.6°	118.2°
N1	C3	H4	108.8°	109.7°
N1	C3	H5	108.8°	109.7°
C3	N2	C4	123.0°	120.9°
C3	N2	C6	114.4°	118.3°
N2	C3	H4	108.8°	109.8°
N2	C3	H5	108.8°	109.8°
N2	C4	C5	119.4°	120.0°
N2	C4	O2	121.7°	120.0°
C4	N2	C6	122.6°	120.8°
C5	C4	O2	118.9°	120.0°
C4	C5	H7	109.5°	109.5°
C4	C5	H6	109.4°	109.5°
C4	C5	H8	109.5°	109.4°
N2	C6	N3	108.8°	108.0°
N2	C6	H9	109.7°	109.7°
N2	C6	H10	109.6°	109.7°
C6	N3	C7	127.2°	120.8°
C6	N3	C9	110.4°	118.4°
N3	C6	H9	109.6°	109.7°
N3	C6	H10	109.6°	109.8°
N3	C7	C8	119.0°	120.0°
N3	C7	O3	120.6°	120.0°
C7	N3	C9	122.4°	120.8°
C8	C7	O3	120.4°	120.0°
C7	C8	H13	109.5°	109.5°
C7	C8	H11	109.5°	109.4°
C7	C8	H12	109.5°	109.5°
N3	C9	N1	109.4°	108.3°
N3	C9	H14	109.5°	109.7°
N3	C9	H15	109.5°	109.6°
N1	C9	H14	109.5°	109.7°
N1	C9	H15	109.5°	109.7°
H1	C1	H3	109.4°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C1	H2	109.5°	109.4°
H4	C3	H5	109.5°	109.8°
H7	C5	H6	109.5°	109.5°
H7	C5	H8	109.5°	109.5°
H6	C5	H8	109.4°	109.5°
H9	C6	H10	109.5°	109.8°
H13	C8	H11	109.5°	109.5°
H13	C8	H12	109.5°	109.5°
H11	C8	H12	109.4°	109.5°
H14	C9	H15	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O1	N1	179.8°	180.0°
C1	C2	N1	C3	1.4°	5.3°
C1	C2	N1	C9	173.9°	174.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
O1	C2	N1	C3	178.4°	174.6°
O1	C2	N1	C9	5.8°	5.1°
O1	C2	C1	H1	0.0°	85.3°
O1	C2	C1	H3	120.0°	154.7°
O1	C2	C1	H2	120.0°	34.7°
C2	N1	C3	C9	173.0°	179.7°
C2	N1	C3	N2	126.1°	130.3°
C2	N1	C9	N3	118.5°	130.4°
N1	C2	C1	H1	179.8°	94.7°
N1	C2	C1	H3	59.8°	25.3°
N1	C2	C1	H2	60.2°	145.3°
C2	N1	C3	H4	113.5°	110.0°
C2	N1	C3	H5	5.7°	10.7°
C2	N1	C9	H14	121.5°	10.6°
C2	N1	C9	H15	1.5°	110.0°
N1	C3	N2	H4	120.4°	119.6°
N1	C3	N2	H5	120.4°	119.6°
N1	C3	N2	C4	132.3°	130.3°
N1	C3	N2	C6	46.3°	49.7°
C3	N1	C9	N3	54.9°	49.4°
N1	C3	H4	H5	118.7°	120.6°
C3	N1	C9	H14	65.1°	169.1°
C3	N1	C9	H15	174.9°	70.3°
C3	N2	C4	C6	178.5°	180.0°
C3	N2	C4	C5	165.9°	4.9°
C3	N2	C4	O2	15.9°	175.1°
C3	N2	C6	N3	53.1°	49.7°
N2	C3	N1	C9	47.0°	49.4°
N2	C3	H4	H5	118.7°	120.8°
C3	N2	C6	H9	66.8°	69.9°
C3	N2	C6	H10	173.0°	169.4°
N2	C4	C5	O2	178.2°	180.0°
C4	N2	C6	N3	125.5°	130.3°
C4	N2	C3	H4	107.3°	110.1°
C4	N2	C3	H5	11.8°	10.7°
N2	C4	C5	H7	178.2°	84.7°
N2	C4	C5	H6	58.2°	155.3°
N2	C4	C5	H8	61.7°	35.3°
C4	N2	C6	H9	114.6°	110.1°
C4	N2	C6	H10	5.6°	10.6°
C5	C4	N2	C6	15.6°	175.1°
C4	C5	H7	H6	120.0°	120.0°
C4	C5	H7	H8	120.1°	120.0°
C4	C5	H6	H8	120.0°	119.9°
O2	C4	N2	C6	162.6°	4.8°
O2	C4	C5	H7	0.0°	95.3°
O2	C4	C5	H6	120.0°	24.7°
O2	C4	C5	H8	120.0°	144.7°
N2	C6	N3	H9	119.9°	119.6°
N2	C6	N3	H10	119.9°	119.7°
N2	C6	N3	C7	118.1°	130.3°
N2	C6	N3	C9	60.8°	49.5°
C6	N2	C3	H4	74.1°	69.9°
C6	N2	C3	H5	166.7°	169.3°
N2	C6	H9	H10	120.3°	120.7°
C6	N3	C7	C9	178.8°	179.8°
C6	N3	C7	C8	2.2°	5.3°
C6	N3	C7	O3	177.8°	174.6°
C6	N3	C9	N1	62.2°	49.4°
N3	C6	H9	H10	120.3°	120.8°
C6	N3	C9	H14	57.8°	169.2°
C6	N3	C9	H15	177.8°	70.3°
N3	C7	C8	O3	180.0°	179.9°
C7	N3	C9	N1	116.7°	130.4°
C7	N3	C6	H9	122.0°	110.1°
C7	N3	C6	H10	1.8°	10.6°
N3	C7	C8	H13	180.0°	5.4°
N3	C7	C8	H11	60.0°	125.4°
N3	C7	C8	H12	60.0°	114.6°
C7	N3	C9	H14	123.3°	10.7°
C7	N3	C9	H15	3.3°	109.9°
C8	C7	N3	C9	176.6°	174.5°
C7	C8	H13	H11	120.0°	119.9°
C7	C8	H13	H12	120.0°	120.0°
C7	C8	H11	H12	120.0°	120.0°
O3	C7	N3	C9	3.4°	5.6°
O3	C7	C8	H13	0.0°	174.7°
O3	C7	C8	H11	120.0°	54.7°
O3	C7	C8	H12	120.0°	65.3°
N3	C9	N1	H14	120.0°	119.8°
N3	C9	N1	H15	120.0°	119.6°
C9	N3	C6	H9	59.1°	70.1°
C9	N3	C6	H10	179.3°	169.2°
N3	C9	H14	H15	120.0°	120.5°
C9	N1	C3	H4	73.5°	70.2°
C9	N1	C3	H5	167.4°	169.1°
N1	C9	H14	H15	120.1°	120.6°
H1	C1	H3	H2	120.0°	120.0°
H7	C5	H6	H8	120.0°	120.1°
H13	C8	H11	H12	120.0°	120.0°

Release date:	2025-04-30
Definition date:	2024-08-15
Last modified:	2025-04-25
Release status:	REL
Processing site:	PDBE
Derived from:	9GH7