EER

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C7	doub	1.21Å	1.26Å
O3	C8	doub	1.21Å	1.19Å
C7	O2	sing	1.34Å	1.26Å
C7	C4	sing	1.51Å	1.53Å
S1	C10	sing	1.81Å	1.83Å
C10	C9	sing	1.53Å	1.53Å
C8	N1	sing	1.35Å	1.43Å
C8	C9	sing	1.51Å	1.50Å
C4	N1	sing	1.47Å	1.45Å
C4	C5	sing	1.53Å	1.53Å
N1	C3	sing	1.47Å	1.45Å
C9	C2	sing	1.53Å	1.53Å
C5	C6	sing	1.53Å	1.53Å
C3	C1	sing	1.53Å	1.53Å
C6	C1	sing	1.53Å	1.54Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
O2	H16	sing	0.97Å	0.95Å
S1	H17	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C7	O2	120.7°	120.0°
O1	C7	C4	120.5°	120.0°
O3	C8	N1	121.9°	120.0°
O3	C8	C9	120.4°	119.9°
O2	C7	C4	118.8°	120.0°
C7	O2	H16	109.5°	117.0°
C7	C4	N1	108.1°	109.5°
C7	C4	C5	111.2°	109.6°
C7	C4	H1	108.3°	109.7°
S1	C10	C9	114.2°	109.5°
S1	C10	H6	108.3°	109.5°
S1	C10	H7	108.3°	109.5°
C10	S1	H17	102.0°	103.0°
C10	C9	C8	109.6°	109.5°
C10	C9	C2	107.8°	109.4°
C9	C10	H6	108.3°	109.4°
C9	C10	H7	108.3°	109.5°
C10	C9	H15	110.6°	109.5°
N1	C8	C9	117.7°	120.0°
C8	N1	C4	120.0°	120.7°
C8	N1	C3	119.9°	120.6°
C8	C9	C2	107.2°	109.5°
C8	C9	H15	111.0°	109.5°
N1	C4	C5	111.4°	108.8°
C4	N1	C3	120.1°	118.7°
N1	C4	H1	109.4°	109.6°
C4	C5	C6	114.2°	109.3°
C5	C4	H1	108.4°	109.6°
C4	C5	H2	108.2°	109.5°
C4	C5	H3	108.3°	109.5°
N1	C3	C1	113.3°	108.8°
N1	C3	H13	108.5°	109.6°
N1	C3	H14	108.5°	109.6°
C9	C2	H10	109.5°	109.5°
C9	C2	H11	109.4°	109.4°
C9	C2	H12	109.5°	109.5°
C2	C9	H15	110.7°	109.5°
C5	C6	C1	113.7°	109.5°
C6	C5	H2	108.3°	109.5°
C6	C5	H3	108.3°	109.5°
C5	C6	H4	108.4°	109.4°
C5	C6	H5	108.4°	109.5°
C3	C1	C6	115.6°	109.3°
C3	C1	H8	107.9°	109.5°
C3	C1	H9	107.9°	109.5°
C1	C3	H13	108.5°	109.5°
C1	C3	H14	108.5°	109.6°
C1	C6	H4	108.4°	109.4°
C1	C6	H5	108.4°	109.5°
C6	C1	H8	107.9°	109.5°
C6	C1	H9	107.9°	109.4°
H2	C5	H3	109.5°	109.5°
H4	C6	H5	109.5°	109.5°
H6	C10	H7	109.5°	109.5°
H8	C1	H9	109.5°	109.5°
H10	C2	H11	109.5°	109.5°
H10	C2	H12	109.4°	109.4°
H11	C2	H12	109.5°	109.5°
H13	C3	H14	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C7	O2	C4	179.1°	180.0°
O1	C7	C4	N1	39.9°	66.2°
O1	C7	C4	C5	162.5°	53.1°
O1	C7	C4	H1	78.5°	173.5°
O1	C7	O2	H16	0.0°	0.1°
O3	C8	C9	C10	65.5°	7.9°
O3	C8	N1	C9	180.0°	179.9°
O3	C8	N1	C4	1.4°	3.2°
O3	C8	N1	C3	178.9°	177.1°
O3	C8	C9	C2	51.2°	112.0°
O3	C8	C9	H15	172.1°	128.0°
O2	C7	C4	N1	140.9°	113.8°
O2	C7	C4	C5	18.4°	127.0°
O2	C7	C4	H1	100.6°	6.6°
C7	C4	N1	C8	108.3°	6.9°
C7	C4	N1	C5	122.4°	119.7°
C7	C4	N1	H1	117.8°	120.4°
C7	C4	C5	H1	119.0°	120.4°
C7	C4	N1	C3	72.0°	173.4°
C7	C4	C5	C6	72.8°	174.4°
C7	C4	C5	H2	166.5°	65.7°
C7	C4	C5	H3	47.9°	54.5°
C4	C7	O2	H16	179.2°	180.0°
S1	C10	C9	H6	120.7°	120.0°
S1	C10	C9	H7	120.7°	120.0°
S1	C10	C9	C8	72.0°	175.0°
S1	C10	C9	C2	171.7°	65.0°
S1	C10	H6	H7	117.9°	120.1°
S1	C10	C9	H15	50.7°	55.0°
C10	C9	C8	N1	114.5°	172.0°
C10	C9	C8	C2	116.7°	120.0°
C10	C9	C8	H15	122.4°	120.1°
C10	C9	C2	H15	121.0°	120.0°
C9	C10	H6	H7	117.9°	120.0°
C10	C9	C2	H10	180.0°	54.6°
C10	C9	C2	H11	60.0°	174.6°
C10	C9	C2	H12	60.0°	65.4°
C9	C10	S1	H17	180.0°	180.0°
C8	N1	C4	C3	179.7°	179.7°
C8	N1	C4	C5	129.2°	126.7°
N1	C8	C9	C2	128.8°	68.1°
C8	N1	C3	C1	134.4°	126.7°
C8	N1	C4	H1	9.4°	113.5°
C8	N1	C3	H13	105.0°	6.9°
C8	N1	C3	H14	13.8°	113.5°
N1	C8	C9	H15	7.9°	51.9°
C9	C8	N1	C4	178.5°	176.9°
C9	C8	N1	C3	1.1°	2.8°
C8	C9	C2	H15	121.1°	120.0°
C8	C9	C10	H6	167.4°	55.0°
C8	C9	C10	H7	48.8°	65.0°
C8	C9	C2	H10	62.1°	65.4°
C8	C9	C2	H11	177.9°	54.6°
C8	C9	C2	H12	57.9°	174.6°
N1	C4	C5	H1	120.4°	119.8°
N1	C4	C5	C6	47.8°	54.7°
C4	N1	C3	C1	45.3°	53.6°
N1	C4	C5	H2	72.9°	174.6°
N1	C4	C5	H3	168.5°	65.3°
C4	N1	C3	H13	75.3°	173.4°
C4	N1	C3	H14	165.9°	66.2°
C5	C4	N1	C3	50.5°	53.7°
C4	C5	C6	H2	120.7°	119.9°
C4	C5	C6	H3	120.7°	120.0°
C4	C5	C6	C1	43.4°	61.4°
C4	C5	H2	H3	117.8°	120.1°
C4	C5	C6	H4	164.0°	58.6°
C4	C5	C6	H5	77.2°	178.6°
N1	C3	C1	H13	120.6°	119.8°
N1	C3	C1	H14	120.6°	119.8°
N1	C3	C1	C6	37.4°	54.6°
C3	N1	C4	H1	170.3°	66.2°
N1	C3	C1	H8	158.3°	174.6°
N1	C3	C1	H9	83.5°	65.3°
N1	C3	H13	H14	118.2°	120.4°
C2	C9	C10	H6	51.1°	175.0°
C2	C9	C10	H7	67.6°	55.0°
C9	C2	H10	H11	120.0°	120.0°
C9	C2	H10	H12	120.0°	120.1°
C9	C2	H11	H12	120.0°	120.0°
C5	C6	C1	C3	38.1°	61.3°
C5	C6	C1	H4	120.6°	120.0°
C5	C6	C1	H5	120.6°	120.0°
C6	C5	C4	H1	168.3°	65.1°
C6	C5	H2	H3	117.9°	120.1°
C5	C6	H4	H5	118.1°	120.0°
C5	C6	C1	H8	159.0°	178.7°
C5	C6	C1	H9	82.8°	58.7°
C3	C1	C6	H8	120.9°	120.0°
C3	C1	C6	H9	120.9°	120.0°
C3	C1	C6	H4	158.7°	58.6°
C3	C1	C6	H5	82.5°	178.6°
C3	C1	H8	H9	117.2°	120.1°
C1	C3	H13	H14	118.2°	120.3°
C1	C6	C5	H2	77.2°	178.7°
C1	C6	C5	H3	164.1°	58.6°
C1	C6	H4	H5	118.1°	120.0°
C6	C1	H8	H9	117.2°	120.0°
C6	C1	C3	H13	83.1°	174.4°
C6	C1	C3	H14	158.0°	65.2°
H1	C4	C5	H2	47.6°	54.8°
H1	C4	C5	H3	71.1°	174.9°
H2	C5	C6	H4	43.4°	61.3°
H2	C5	C6	H5	162.1°	58.6°
H3	C5	C6	H4	75.3°	178.6°
H3	C5	C6	H5	43.5°	61.4°
H4	C6	C1	H8	80.4°	61.4°
H4	C6	C1	H9	37.8°	178.6°
H5	C6	C1	H8	38.4°	58.7°
H5	C6	C1	H9	156.6°	61.4°
H6	C10	C9	H15	70.0°	65.0°
H6	C10	S1	H17	59.3°	60.0°
H7	C10	C9	H15	171.4°	175.0°
H7	C10	S1	H17	59.3°	60.0°
H8	C1	C3	H13	37.8°	65.6°
H8	C1	C3	H14	81.1°	54.8°
H9	C1	C3	H13	156.0°	54.5°
H9	C1	C3	H14	37.1°	174.9°
H10	C2	H11	H12	120.0°	119.9°
H10	C2	C9	H15	59.0°	174.6°
H11	C2	C9	H15	61.0°	65.4°
H12	C2	C9	H15	179.0°	54.5°

Release date:	2020-12-16
Definition date:	2019-12-17
Last modified:	2020-12-11
Release status:	REL
Processing site:	PDBJ
Derived from:	6LJ0