SGJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N1	sing	1.47Å	1.47Å
C3	C4	sing	1.53Å	1.52Å
O2	C4	sing	1.43Å	1.42Å
C2	N1	sing	1.47Å	1.47Å
C2	C6	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.53Å
S1	C6	sing	1.81Å	1.83Å
C5	C4	sing	1.53Å	1.52Å
C5	C6	sing	1.53Å	1.52Å
C5	O3	sing	1.43Å	1.43Å
C1	O1	sing	1.43Å	1.43Å
O1	H1	sing	0.97Å	0.95Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
N1	H5	sing	1.01Å	1.00Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
O2	H10	sing	0.97Å	0.95Å
C5	H11	sing	1.09Å	1.10Å
O3	H12	sing	0.97Å	0.95Å
C6	H13	sing	1.09Å	1.10Å
S1	H14	sing	1.35Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C3	C4	110.3°	109.6°
C3	N1	C2	112.7°	111.2°
C3	N1	H5	108.7°	111.0°
N1	C3	H7	109.3°	109.5°
N1	C3	H8	109.3°	109.5°
C3	C4	O2	110.2°	109.5°
C3	C4	C5	109.5°	109.3°
C4	C3	H7	109.3°	109.5°
C4	C3	H8	109.2°	109.5°
C3	C4	H9	108.8°	109.5°
O2	C4	C5	109.4°	109.5°
O2	C4	H9	110.1°	109.5°
C4	O2	H10	109.5°	114.0°
N1	C2	C6	110.8°	109.5°
N1	C2	C1	109.8°	109.5°
N1	C2	H4	107.8°	109.5°
C2	N1	H5	108.7°	111.0°
C6	C2	C1	113.9°	109.5°
C2	C6	S1	109.1°	109.5°
C2	C6	C5	113.5°	109.3°
C6	C2	H4	107.1°	109.4°
C2	C6	H13	109.6°	109.5°
C2	C1	O1	111.4°	109.5°
C2	C1	H2	109.0°	109.5°
C2	C1	H3	109.0°	109.5°
C1	C2	H4	107.2°	109.5°
S1	C6	C5	108.4°	109.5°
S1	C6	H13	106.3°	109.6°
C6	S1	H14	102.0°	103.0°
C4	C5	C6	111.4°	109.1°
C4	C5	O3	109.3°	109.5°
C5	C4	H9	108.7°	109.5°
C4	C5	H11	108.4°	109.5°
C6	C5	O3	109.8°	109.5°
C6	C5	H11	108.4°	109.6°
C5	C6	H13	109.7°	109.5°
O3	C5	H11	109.6°	109.6°
C5	O3	H12	109.5°	114.0°
C1	O1	H1	109.5°	114.0°
O1	C1	H2	109.0°	109.5°
O1	C1	H3	109.0°	109.4°
H2	C1	H3	109.5°	109.4°
H7	C3	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C3	C4	H7	120.1°	120.1°
N1	C3	C4	H8	120.1°	120.0°
N1	C3	C4	O2	179.9°	179.1°
C3	N1	C2	H5	120.5°	124.1°
C3	N1	C2	C6	55.3°	61.7°
C3	N1	C2	C1	178.0°	178.3°
N1	C3	C4	C5	59.6°	59.2°
C3	N1	C2	H4	61.6°	58.2°
N1	C3	H7	H8	119.7°	120.0°
N1	C3	C4	H9	59.1°	60.7°
C3	C4	O2	C5	120.5°	119.8°
C3	C4	O2	H9	120.0°	120.1°
C4	C3	N1	C2	61.7°	61.8°
C3	C4	C5	H9	118.8°	119.9°
C3	C4	C5	C6	53.5°	57.6°
C3	C4	C5	O3	175.0°	177.5°
C4	C3	N1	H5	58.8°	62.3°
C4	C3	H7	H8	119.6°	119.9°
C3	C4	O2	H10	180.0°	60.0°
C3	C4	C5	H11	65.6°	62.3°
O2	C4	C5	H9	120.3°	120.1°
O2	C4	C5	C6	174.4°	177.6°
O2	C4	C5	O3	64.1°	62.5°
O2	C4	C3	H7	60.0°	59.1°
O2	C4	C3	H8	59.8°	60.8°
O2	C4	C5	H11	55.3°	57.7°
N1	C2	C6	C1	124.4°	120.0°
N1	C2	C6	H4	117.3°	120.0°
N1	C2	C1	H4	116.8°	120.0°
N1	C2	C6	S1	170.0°	179.1°
N1	C2	C6	C5	49.0°	59.2°
N1	C2	C1	O1	79.4°	65.0°
N1	C2	C1	H2	40.9°	55.0°
N1	C2	C1	H3	160.3°	175.0°
C2	N1	C3	H7	58.4°	58.3°
C2	N1	C3	H8	178.2°	178.2°
N1	C2	C6	H13	74.0°	60.8°
C6	C2	C1	H4	118.2°	120.0°
C2	C6	S1	C5	124.0°	119.8°
C2	C6	S1	H13	118.1°	120.1°
C2	C6	C5	C4	49.2°	57.7°
C2	C6	C5	H13	122.9°	119.9°
C2	C6	C5	O3	170.3°	177.5°
C6	C2	C1	O1	45.5°	175.0°
C6	C2	C1	H2	165.8°	65.0°
C6	C2	C1	H3	74.8°	55.0°
C6	C2	N1	H5	65.2°	62.4°
C2	C6	C5	H11	70.0°	62.2°
C2	C6	S1	H14	180.0°	180.0°
C1	C2	C6	S1	65.6°	60.9°
C1	C2	C6	C5	173.4°	179.2°
C2	C1	O1	H2	120.3°	120.1°
C2	C1	O1	H3	120.3°	120.0°
C2	C1	O1	H1	180.0°	180.0°
C2	C1	H2	H3	119.1°	120.0°
C1	C2	N1	H5	61.5°	57.6°
C1	C2	C6	H13	50.4°	59.3°
S1	C6	C5	C4	170.5°	177.6°
S1	C6	C5	H13	115.7°	120.2°
S1	C6	C5	O3	68.3°	62.5°
S1	C6	C2	H4	52.6°	59.1°
S1	C6	C5	H11	51.4°	57.7°
C4	C5	C6	O3	121.2°	119.9°
C4	C5	C6	H11	119.1°	119.9°
C4	C5	O3	H11	118.6°	120.1°
C5	C4	C3	H7	60.5°	60.9°
C5	C4	C3	H8	179.8°	179.2°
C5	C4	O2	H10	59.5°	179.8°
C4	C5	O3	H12	180.0°	60.0°
C4	C5	C6	H13	73.8°	62.3°
C6	C5	O3	H11	118.9°	120.2°
C5	C6	C2	H4	68.4°	60.8°
C6	C5	C4	H9	65.3°	62.3°
C6	C5	O3	H12	57.6°	179.7°
C5	C6	S1	H14	56.0°	60.2°
O3	C5	C4	H9	56.2°	57.6°
O3	C5	C6	H13	47.4°	57.6°
O1	C1	H2	H3	119.1°	119.9°
O1	C1	C2	H4	163.8°	55.0°
H1	O1	C1	H2	59.7°	60.0°
H1	O1	C1	H3	59.7°	60.0°
H2	C1	C2	H4	75.9°	175.0°
H3	C1	C2	H4	43.5°	65.0°
H4	C2	N1	H5	177.9°	177.7°
H4	C2	C6	H13	168.6°	179.3°
H5	N1	C3	H7	178.9°	177.6°
H5	N1	C3	H8	61.3°	57.7°
H7	C3	C4	H9	179.2°	179.2°
H8	C3	C4	H9	61.0°	59.3°
H9	C4	O2	H10	60.0°	60.1°
H9	C4	C5	H11	175.6°	177.8°
H11	C5	O3	H12	61.4°	60.1°
H11	C5	C6	H13	167.1°	177.9°
H13	C6	S1	H14	61.9°	59.9°

Release date:	2019-01-30
Definition date:	2017-12-15
Last modified:	2019-01-25
Release status:	REL
Processing site:	EBI
Derived from:	6F9H