LWE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C5	doub	1.21Å	1.19Å
C5	C6	sing	1.51Å	1.46Å
C5	C4	sing	1.51Å	1.49Å
C1	C	sing	1.53Å	1.50Å
C1	C6	sing	1.53Å	1.36Å
C1	C2	sing	1.53Å	1.52Å
C7	C8	sing	1.53Å	1.46Å
C7	C4	sing	1.53Å	1.54Å
C7	C9	sing	1.53Å	1.49Å
C4	C3	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C7	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C5	C6	121.4°	120.8°
O	C5	C4	123.0°	120.9°
C6	C5	C4	114.4°	118.3°
C5	C6	C1	105.7°	108.5°
C5	C6	H9	110.4°	109.6°
C5	C6	H10	110.4°	109.6°
C5	C4	C7	109.8°	109.6°
C5	C4	C3	100.4°	108.5°
C5	C4	H11	108.9°	109.6°
C	C1	C6	111.3°	109.5°
C	C1	C2	113.1°	109.5°
C	C1	H8	107.5°	109.5°
C1	C	H16	109.5°	109.4°
C1	C	H17	109.5°	109.5°
C1	C	H18	109.5°	109.4°
C6	C1	C2	108.4°	109.4°
C6	C1	H8	109.3°	109.5°
C1	C6	H9	110.4°	109.6°
C1	C6	H10	110.4°	109.6°
C1	C2	C3	113.9°	109.8°
C2	C1	H8	107.1°	109.5°
C1	C2	H14	108.4°	109.4°
C1	C2	H15	108.3°	109.3°
C8	C7	C4	111.3°	109.5°
C8	C7	C9	110.4°	109.4°
C8	C7	H1	106.3°	109.5°
C7	C8	H2	109.5°	109.5°
C7	C8	H3	109.5°	109.5°
C7	C8	H4	109.5°	109.5°
C4	C7	C9	116.6°	109.5°
C7	C4	C3	120.6°	109.6°
C4	C7	H1	105.4°	109.5°
C7	C4	H11	108.2°	109.7°
C9	C7	H1	106.0°	109.5°
C7	C9	H5	109.5°	109.5°
C7	C9	H6	109.5°	109.4°
C7	C9	H7	109.5°	109.4°
C4	C3	C2	115.7°	109.4°
C3	C4	H11	108.3°	109.8°
C4	C3	H12	107.9°	109.5°
C4	C3	H13	107.9°	109.5°
C2	C3	H12	107.9°	109.5°
C2	C3	H13	107.9°	109.5°
C3	C2	H14	108.4°	109.5°
C3	C2	H15	108.4°	109.4°
H2	C8	H3	109.5°	109.5°
H2	C8	H4	109.4°	109.5°
H3	C8	H4	109.5°	109.4°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.4°	109.5°
H6	C9	H7	109.5°	109.5°
H9	C6	H10	109.5°	109.8°
H12	C3	H13	109.4°	109.5°
H14	C2	H15	109.5°	109.4°
H16	C	H17	109.5°	109.5°
H16	C	H18	109.4°	109.5°
H17	C	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C5	C6	C4	167.9°	179.9°
O	C5	C6	C1	88.5°	128.7°
O	C5	C4	C7	24.5°	9.0°
O	C5	C4	C3	103.5°	128.7°
O	C5	C6	H9	31.0°	111.6°
O	C5	C6	H10	152.2°	9.1°
O	C5	C4	H11	142.9°	111.4°
C5	C6	C1	C	171.5°	174.6°
C5	C6	C1	H9	119.4°	119.7°
C5	C6	C1	H10	119.4°	119.7°
C5	C6	C1	C2	63.6°	54.6°
C6	C5	C4	C7	167.8°	171.1°
C6	C5	C4	C3	64.2°	51.4°
C5	C6	C1	H8	52.9°	65.3°
C5	C6	H9	H10	121.7°	120.5°
C6	C5	C4	H11	49.5°	68.5°
C4	C5	C6	C1	79.4°	51.4°
C5	C4	C7	C8	75.1°	180.0°
C5	C4	C7	C3	115.9°	119.0°
C5	C4	C7	H11	118.7°	120.4°
C5	C4	C7	C9	157.0°	60.1°
C5	C4	C3	H11	114.1°	119.8°
C5	C4	C3	C2	45.0°	54.6°
C5	C4	C7	H1	39.8°	60.0°
C4	C5	C6	H9	161.2°	68.3°
C4	C5	C6	H10	40.0°	171.0°
C5	C4	C3	H12	166.0°	174.6°
C5	C4	C3	H13	75.9°	65.4°
C	C1	C6	C2	125.0°	120.0°
C	C1	C6	H8	118.5°	120.0°
C	C1	C2	H8	118.2°	120.0°
C	C1	C2	C3	173.8°	176.4°
C	C1	C6	H9	52.0°	54.9°
C	C1	C6	H10	69.1°	65.7°
C	C1	C2	H14	65.6°	56.3°
C	C1	C2	H15	53.1°	63.5°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	120.0°
C6	C1	C2	H8	117.8°	120.0°
C6	C1	C2	C3	49.9°	63.6°
C1	C6	H9	H10	121.7°	120.5°
C6	C1	C2	H14	170.5°	176.3°
C6	C1	C2	H15	70.8°	56.5°
C6	C1	C	H16	180.0°	60.0°
C6	C1	C	H17	60.0°	180.0°
C6	C1	C	H18	60.0°	60.0°
C1	C2	C3	C4	41.9°	63.6°
C1	C2	C3	H14	120.7°	120.1°
C1	C2	C3	H15	120.6°	120.0°
C2	C1	C6	H9	177.0°	65.1°
C2	C1	C6	H10	55.8°	174.3°
C1	C2	C3	H12	162.9°	176.5°
C1	C2	C3	H13	79.0°	56.4°
C1	C2	H14	H15	118.0°	119.7°
C2	C1	C	H16	57.6°	59.9°
C2	C1	C	H17	177.7°	60.0°
C2	C1	C	H18	62.4°	180.0°
C8	C7	C4	C9	127.9°	119.9°
C8	C7	C4	H1	114.9°	120.0°
C8	C7	C9	H1	114.8°	120.0°
C8	C7	C4	C3	169.0°	61.0°
C7	C8	H2	H3	120.0°	120.0°
C7	C8	H2	H4	120.0°	120.0°
C7	C8	H3	H4	120.0°	120.0°
C8	C7	C9	H5	180.0°	60.0°
C8	C7	C9	H6	60.0°	180.0°
C8	C7	C9	H7	60.0°	60.1°
C8	C7	C4	H11	43.6°	59.6°
C4	C7	C9	H1	116.9°	120.0°
C7	C4	C3	H11	125.4°	120.5°
C7	C4	C3	C2	165.6°	174.3°
C4	C7	C8	H2	180.0°	60.0°
C4	C7	C8	H3	60.0°	60.0°
C4	C7	C8	H4	60.0°	180.0°
C4	C7	C9	H5	51.6°	60.0°
C4	C7	C9	H6	68.4°	60.0°
C4	C7	C9	H7	171.6°	180.0°
C7	C4	C3	H12	73.5°	65.7°
C7	C4	C3	H13	44.7°	54.3°
C9	C7	C4	C3	41.1°	179.1°
C9	C7	C8	H2	48.8°	180.0°
C9	C7	C8	H3	71.2°	60.0°
C9	C7	C8	H4	168.8°	60.0°
C7	C9	H5	H6	120.0°	119.9°
C7	C9	H5	H7	120.0°	120.0°
C7	C9	H6	H7	120.0°	119.9°
C9	C7	C4	H11	84.3°	60.3°
C4	C3	C2	H12	120.9°	120.0°
C4	C3	C2	H13	120.9°	120.0°
C3	C4	C7	H1	76.1°	59.0°
C4	C3	H12	H13	117.2°	120.0°
C4	C3	C2	H14	162.6°	176.3°
C4	C3	C2	H15	78.7°	56.5°
C3	C2	C1	H8	68.0°	56.4°
C2	C3	C4	H11	69.0°	65.1°
C2	C3	H12	H13	117.1°	120.0°
C3	C2	H14	H15	118.0°	119.9°
H1	C7	C8	H2	65.7°	60.0°
H1	C7	C8	H3	174.3°	180.0°
H1	C7	C8	H4	54.3°	60.0°
H1	C7	C9	H5	65.2°	180.0°
H1	C7	C9	H6	174.8°	60.0°
H1	C7	C9	H7	54.8°	59.9°
H1	C7	C4	H11	158.5°	179.7°
H2	C8	H3	H4	119.9°	120.0°
H5	C9	H6	H7	120.0°	120.1°
H8	C1	C6	H9	66.5°	175.0°
H8	C1	C6	H10	172.3°	54.4°
H8	C1	C2	H14	52.7°	63.8°
H8	C1	C2	H15	171.3°	176.5°
H8	C1	C	H16	60.4°	179.9°
H8	C1	C	H17	59.6°	60.0°
H8	C1	C	H18	179.6°	60.0°
H11	C4	C3	H12	51.9°	54.8°
H11	C4	C3	H13	170.1°	174.9°
H12	C3	C2	H14	76.5°	56.3°
H12	C3	C2	H15	42.2°	63.5°
H13	C3	C2	H14	41.7°	63.7°
H13	C3	C2	H15	160.4°	176.5°
H16	C	H17	H18	120.0°	120.1°

Release date:	2023-08-16
Definition date:	2022-07-14
Last modified:	2023-08-11
Release status:	REL
Processing site:	PDBE
Derived from:	8AEJ