M8Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C1	sing	1.46Å	1.47Å
N	S	sing	1.66Å	1.62Å
C	S	sing	1.81Å	1.75Å
O	C12	doub	1.21Å	1.25Å
C1	C2	sing	1.51Å	1.51Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.48Å	1.51Å
C11	C13	sing	1.39Å	1.39Å	Aromatic
C12	O1	sing	1.35Å	1.26Å
C13	C7	doub	1.39Å	1.39Å	Aromatic
C14	C2	doub	1.38Å	1.39Å	Aromatic
C14	C6	sing	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.49Å
C7	C8	sing	1.40Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
O2	S	doub	1.42Å	1.43Å
O3	S	doub	1.42Å	1.43Å
N	H3	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
O1	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N	S	125.5°	120.0°
N	C1	C2	112.9°	109.5°
C1	N	H3	105.3°	120.0°
N	C1	H5	108.6°	109.5°
N	C1	H4	108.6°	109.4°
N	S	C	107.6°	104.4°
N	S	O2	106.8°	104.3°
N	S	O3	106.9°	104.2°
S	N	H3	105.3°	120.0°
C	S	O2	108.2°	110.6°
C	S	O3	108.2°	110.6°
S	C	H	109.5°	109.4°
S	C	H2	109.5°	109.4°
S	C	H1	109.5°	109.4°
O	C12	C11	117.7°	120.0°
O	C12	O1	124.5°	120.0°
C1	C2	C14	120.5°	120.0°
C1	C2	C3	121.0°	119.9°
C2	C1	H5	108.6°	109.5°
C2	C1	H4	108.6°	109.5°
C11	C10	C9	120.2°	120.1°
C10	C11	C12	120.6°	120.1°
C10	C11	C13	119.2°	119.8°
C11	C10	H11	119.9°	120.0°
C10	C9	C8	120.2°	120.3°
C9	C10	H11	119.9°	120.0°
C10	C9	H10	119.9°	119.8°
C12	C11	C13	120.1°	120.1°
C11	C12	O1	117.8°	120.0°
C11	C13	C7	121.3°	119.7°
C11	C13	H12	119.4°	120.2°
C12	O1	H14	109.5°	117.0°
C13	C7	C6	120.5°	120.1°
C13	C7	C8	118.3°	119.9°
C7	C13	H12	119.4°	120.1°
C2	C14	C6	121.9°	119.9°
C14	C2	C3	118.4°	120.1°
C2	C14	H13	119.0°	120.0°
C14	C6	C5	118.2°	119.7°
C14	C6	C7	120.5°	120.1°
C6	C14	H13	119.0°	120.1°
C2	C3	C4	120.6°	120.2°
C2	C3	H6	119.7°	119.9°
C3	C4	C5	120.3°	120.1°
C4	C3	H6	119.7°	119.9°
C3	C4	H7	119.9°	119.9°
C4	C5	C6	120.6°	119.9°
C5	C4	H7	119.9°	120.0°
C4	C5	H8	119.7°	120.0°
C5	C6	C7	121.3°	120.1°
C6	C5	H8	119.7°	120.0°
C6	C7	C8	121.2°	120.0°
C7	C8	C9	120.7°	120.2°
C7	C8	H9	119.6°	119.9°
C9	C8	H9	119.6°	119.9°
C8	C9	H10	119.9°	119.8°
O2	S	O3	118.7°	121.0°
H	C	H2	109.4°	109.5°
H	C	H1	109.4°	109.5°
H2	C	H1	109.5°	109.5°
H5	C1	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N	S	H3	122.1°	179.8°
C1	N	S	C	78.8°	65.0°
N	C1	C2	H5	120.5°	120.0°
N	C1	C2	H4	120.5°	120.0°
N	C1	C2	C14	118.7°	90.0°
N	C1	C2	C3	63.1°	90.0°
C1	N	S	O2	37.2°	178.9°
C1	N	S	O3	165.3°	51.1°
N	C1	H5	H4	118.4°	119.9°
N	S	C	O2	115.1°	111.6°
N	S	C	O3	115.1°	111.6°
S	N	C1	C2	83.2°	165.0°
N	S	O2	O3	120.8°	116.7°
N	S	C	H	180.0°	60.0°
N	S	C	H2	60.0°	180.0°
N	S	C	H1	60.0°	60.0°
S	N	C1	H5	37.3°	75.0°
S	N	C1	H4	156.3°	45.0°
C	S	O2	O3	123.7°	131.6°
C	S	N	H3	159.1°	114.8°
S	C	H	H2	120.0°	120.0°
S	C	H	H1	120.0°	119.9°
S	C	H2	H1	120.0°	120.0°
O	C12	C11	C10	179.8°	179.9°
O	C12	C11	O1	179.9°	180.0°
O	C12	C11	C13	0.1°	0.0°
O	C12	O1	H14	0.0°	0.0°
C1	C2	C14	C3	178.3°	179.9°
C1	C2	C14	C6	177.4°	180.0°
C1	C2	C3	C4	178.0°	180.0°
C2	C1	N	H3	39.0°	15.2°
C2	C1	H5	H4	118.4°	120.0°
C1	C2	C14	H13	2.6°	0.3°
C1	C2	C3	H6	2.0°	0.0°
C11	C10	C9	H11	180.0°	179.6°
C10	C11	C12	C13	179.9°	180.0°
C10	C11	C12	O1	0.1°	0.0°
C10	C11	C13	C7	0.0°	0.1°
C11	C10	C9	C8	0.0°	0.1°
C10	C11	C13	H12	180.0°	179.9°
C11	C10	C9	H10	180.0°	180.0°
C9	C10	C11	C12	179.9°	179.9°
C9	C10	C11	C13	0.0°	0.1°
C10	C9	C8	C7	0.0°	0.0°
C10	C9	C8	H10	180.0°	179.9°
C10	C9	C8	H9	180.0°	180.0°
C12	C11	C13	C7	179.9°	180.0°
C12	C11	C10	H11	0.1°	0.3°
C12	C11	C13	H12	0.1°	0.1°
C11	C12	O1	H14	179.9°	180.0°
C13	C11	C12	O1	179.9°	180.0°
C11	C13	C7	H12	180.0°	180.0°
C11	C13	C7	C6	179.6°	179.9°
C11	C13	C7	C8	0.0°	0.0°
C13	C11	C10	H11	180.0°	179.7°
C13	C7	C6	C14	119.5°	180.0°
C13	C7	C6	C5	62.6°	0.1°
C13	C7	C6	C8	179.6°	179.9°
C13	C7	C8	C9	0.0°	0.0°
C13	C7	C8	H9	180.0°	180.0°
C2	C14	C6	H13	180.0°	179.7°
C14	C2	C3	C4	0.3°	0.0°
C2	C14	C6	C5	1.0°	0.1°
C2	C14	C6	C7	177.0°	180.0°
C14	C2	C1	H5	1.9°	30.0°
C14	C2	C1	H4	120.8°	150.0°
C14	C2	C3	H6	179.7°	180.0°
C6	C14	C2	C3	0.9°	0.1°
C14	C6	C5	C4	0.5°	0.1°
C14	C6	C5	C7	178.0°	179.9°
C14	C6	C7	C8	60.9°	0.0°
C14	C6	C5	H8	179.5°	179.9°
C2	C3	C4	H6	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C1	H5	176.4°	150.0°
C3	C2	C1	H4	57.4°	29.9°
C3	C2	C14	H13	179.1°	179.8°
C2	C3	C4	H7	179.8°	180.0°
C3	C4	C5	H7	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H8	179.9°	180.0°
C4	C5	C6	H8	180.0°	180.0°
C4	C5	C6	C7	177.5°	179.9°
C5	C4	C3	H6	179.8°	180.0°
C5	C6	C7	C8	117.0°	179.8°
C5	C6	C14	H13	179.0°	179.8°
C6	C5	C4	H7	179.9°	179.9°
C6	C7	C8	C9	179.6°	179.9°
C6	C7	C13	H12	0.3°	0.1°
C7	C6	C14	H13	3.0°	0.3°
C7	C6	C5	H8	2.5°	0.1°
C6	C7	C8	H9	0.4°	0.1°
C7	C8	C9	H9	180.0°	180.0°
C8	C7	C13	H12	180.0°	180.0°
C7	C8	C9	H10	180.0°	180.0°
C8	C9	C10	H11	180.0°	179.7°
O2	S	N	H3	84.9°	1.3°
O2	S	C	H	64.9°	51.6°
O2	S	C	H2	175.1°	68.4°
O2	S	C	H1	55.0°	171.6°
O3	S	N	H3	43.1°	129.2°
O3	S	C	H	64.9°	171.6°
O3	S	C	H2	55.1°	68.4°
O3	S	C	H1	175.1°	51.6°
H3	N	C1	H5	159.4°	104.8°
H3	N	C1	H4	81.6°	135.3°
H	C	H2	H1	119.9°	120.1°
H11	C10	C9	H10	0.0°	0.4°
H6	C3	C4	H7	0.2°	0.1°
H7	C4	C5	H8	0.1°	0.1°
H9	C8	C9	H10	0.0°	0.0°

Release date:	2018-01-10
Definition date:	2017-07-27
Last modified:	2018-01-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QAN