8E1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.43Å
S1	N3	sing	1.66Å	1.60Å
S1	C2	sing	1.76Å	1.77Å
C3	C2	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C14	S	sing	1.71Å	1.74Å	Aromatic
C14	N1	doub	1.28Å	1.29Å	Aromatic
S	C13	sing	1.76Å	1.74Å	Aromatic
C1	C	doub	1.38Å	1.39Å	Aromatic
C5	C	sing	1.39Å	1.39Å	Aromatic
C5	N	sing	1.40Å	1.42Å
N1	C12	sing	1.35Å	1.39Å	Aromatic
C6	N	sing	1.36Å	1.33Å
C6	C7	doub	1.37Å	1.40Å
C13	C12	doub	1.40Å	1.40Å	Aromatic
C13	C8	sing	1.40Å	1.41Å	Aromatic
C12	C11	sing	1.41Å	1.40Å	Aromatic
C7	C8	sing	1.48Å	1.45Å
C7	C15	sing	1.47Å	1.51Å
C8	C9	doub	1.40Å	1.41Å	Aromatic
C11	C10	doub	1.36Å	1.38Å	Aromatic
C9	C10	sing	1.40Å	1.40Å	Aromatic
C9	N2	sing	1.39Å	1.39Å
C15	O	doub	1.22Å	1.23Å
C15	N2	sing	1.34Å	1.36Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
N3	H8	sing	0.97Å	1.00Å
N3	H9	sing	0.97Å	1.00Å
C	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å
N2	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	118.9°	123.2°
O1	S1	N3	107.1°	106.4°
O1	S1	C2	107.6°	106.4°
O2	S1	N3	107.0°	106.4°
O2	S1	C2	107.5°	106.4°
N3	S1	C2	108.5°	107.2°
S1	N3	H8	109.5°	120.0°
S1	N3	H9	109.4°	120.0°
S1	C2	C3	119.8°	119.9°
S1	C2	C1	119.6°	120.0°
C2	C3	C4	119.5°	120.1°
C3	C2	C1	120.7°	120.2°
C2	C3	H2	120.2°	120.0°
C3	C4	C5	120.4°	119.9°
C4	C3	H2	120.2°	120.0°
C3	C4	H3	119.8°	120.0°
C2	C1	C	119.5°	120.1°
C2	C1	H1	120.2°	119.9°
C4	C5	C	119.4°	119.8°
C4	C5	N	122.0°	120.1°
C5	C4	H3	119.8°	120.1°
S	C14	N1	113.9°	111.5°
C14	S	C13	89.4°	90.8°
S	C14	H7	123.1°	124.3°
C14	N1	C12	114.4°	117.8°
N1	C14	H7	123.1°	124.2°
S	C13	C12	110.9°	108.0°
S	C13	C8	127.8°	132.0°
C1	C	C5	120.5°	119.9°
C	C1	H1	120.3°	120.0°
C1	C	H10	119.8°	120.0°
C	C5	N	118.6°	120.1°
C5	C	H10	119.8°	120.1°
C5	N	C6	127.3°	120.0°
C5	N	H11	116.4°	120.0°
N1	C12	C13	111.5°	111.8°
N1	C12	C11	128.4°	129.6°
N	C6	C7	123.5°	120.0°
N	C6	H4	118.3°	120.0°
C6	N	H11	116.4°	120.0°
C6	C7	C8	129.0°	127.5°
C6	C7	C15	125.6°	127.4°
C7	C6	H4	118.2°	120.0°
C12	C13	C8	121.3°	120.0°
C13	C12	C11	120.1°	118.5°
C13	C8	C7	135.6°	133.1°
C13	C8	C9	116.9°	120.4°
C12	C11	C10	120.0°	121.1°
C12	C11	H6	120.0°	119.5°
C8	C7	C15	105.3°	105.1°
C7	C8	C9	107.5°	106.5°
C7	C15	O	127.1°	126.1°
C7	C15	N2	106.8°	107.9°
C8	C9	C10	122.0°	119.1°
C8	C9	N2	108.8°	109.2°
C11	C10	C9	119.8°	120.9°
C11	C10	H5	120.1°	119.5°
C10	C11	H6	120.0°	119.5°
C10	C9	N2	129.2°	131.7°
C9	C10	H5	120.1°	119.6°
C9	N2	C15	111.6°	111.4°
C9	N2	H12	124.2°	124.3°
O	C15	N2	126.1°	126.1°
C15	N2	H12	124.2°	124.3°
H8	N3	H9	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	N3	121.3°	122.9°
O1	S1	O2	C2	122.4°	123.0°
O1	S1	N3	C2	115.9°	113.5°
O1	S1	C2	C3	9.7°	156.5°
O1	S1	C2	C1	170.3°	23.5°
O1	S1	N3	H8	180.0°	113.5°
O1	S1	N3	H9	60.0°	66.5°
O2	S1	N3	C2	115.7°	113.6°
O2	S1	C2	C3	138.8°	23.6°
O2	S1	C2	C1	41.2°	156.4°
O2	S1	N3	H8	51.5°	113.5°
O2	S1	N3	H9	171.6°	66.4°
N3	S1	C2	C3	105.8°	90.0°
N3	S1	C2	C1	74.2°	90.0°
S1	N3	H8	H9	120.0°	179.9°
S1	C2	C3	C1	180.0°	180.0°
S1	C2	C3	C4	179.4°	180.0°
S1	C2	C1	C	179.7°	180.0°
S1	C2	C1	H1	0.3°	0.3°
S1	C2	C3	H2	0.6°	0.0°
C2	S1	N3	H8	64.2°	0.1°
C2	S1	N3	H9	55.9°	180.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	C	0.3°	0.0°
C3	C2	C1	H1	179.7°	179.7°
C2	C3	C4	H3	179.9°	180.0°
C4	C3	C2	C1	0.6°	0.0°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C	1.0°	0.0°
C3	C4	C5	N	175.7°	180.0°
C2	C1	C	H1	180.0°	179.7°
C2	C1	C	C5	0.6°	0.0°
C1	C2	C3	H2	179.4°	180.0°
C2	C1	C	H10	179.4°	179.7°
C4	C5	C	C1	1.3°	0.0°
C4	C5	C	N	176.8°	180.0°
C4	C5	N	C6	0.6°	180.0°
C5	C4	C3	H2	179.9°	180.0°
C4	C5	C	H10	178.7°	179.7°
C4	C5	N	H11	179.4°	0.0°
S	C14	N1	H7	180.0°	179.9°
S	C14	N1	C12	0.2°	0.1°
C14	S	C13	C12	0.9°	0.0°
C14	S	C13	C8	179.8°	179.9°
N1	C14	S	C13	0.4°	0.0°
C14	N1	C12	C13	0.9°	0.1°
C14	N1	C12	C11	177.9°	180.0°
S	C13	C12	N1	1.2°	0.0°
S	C13	C12	C8	179.4°	180.0°
S	C13	C12	C11	177.8°	180.0°
S	C13	C8	C7	1.2°	0.0°
S	C13	C8	C9	177.8°	180.0°
C13	S	C14	H7	179.6°	179.9°
C1	C	C5	H10	180.0°	179.7°
C1	C	C5	N	175.5°	180.0°
C	C5	N	C6	176.2°	0.0°
C5	C	C1	H1	179.4°	179.7°
C	C5	C4	H3	179.0°	180.0°
C	C5	N	H11	3.8°	180.0°
C5	N	C6	H11	180.0°	180.0°
C5	N	C6	C7	159.8°	180.0°
N	C5	C4	H3	4.3°	0.0°
C5	N	C6	H4	20.2°	0.0°
N	C5	C	H10	4.5°	0.3°
N1	C12	C13	C11	179.0°	180.0°
N1	C12	C13	C8	179.4°	180.0°
N1	C12	C11	C10	179.2°	180.0°
N1	C12	C11	H6	0.8°	0.0°
C12	N1	C14	H7	179.8°	180.0°
N	C6	C7	H4	180.0°	180.0°
N	C6	C7	C8	173.6°	180.0°
N	C6	C7	C15	1.8°	0.1°
C6	C7	C8	C13	2.7°	0.1°
C6	C7	C8	C15	176.1°	179.9°
C6	C7	C8	C9	176.3°	179.9°
C6	C7	C15	O	2.0°	0.0°
C6	C7	C15	N2	176.6°	180.0°
C7	C6	N	H11	20.2°	0.0°
C12	C13	C8	C7	179.5°	179.9°
C12	C13	C8	C9	1.5°	0.0°
C13	C12	C11	C10	0.4°	0.0°
C13	C12	C11	H6	179.6°	179.9°
C8	C13	C12	C11	1.6°	0.1°
C13	C8	C7	C9	179.0°	180.0°
C13	C8	C7	C15	178.9°	180.0°
C13	C8	C9	C10	0.3°	0.0°
C13	C8	C9	N2	179.2°	180.0°
C12	C11	C10	H6	180.0°	180.0°
C12	C11	C10	C9	0.8°	0.0°
C12	C11	C10	H5	179.2°	180.0°
C7	C8	C9	C10	179.6°	180.0°
C7	C8	C9	N2	0.0°	0.0°
C8	C7	C15	O	178.3°	180.0°
C8	C7	C15	N2	0.3°	0.0°
C8	C7	C6	H4	6.4°	0.1°
C15	C7	C8	C9	0.2°	0.0°
C7	C15	N2	C9	0.3°	0.1°
C7	C15	O	N2	178.3°	180.0°
C15	C7	C6	H4	178.2°	180.0°
C7	C15	N2	H12	179.7°	180.0°
C8	C9	C10	C11	0.8°	0.0°
C8	C9	C10	N2	179.4°	180.0°
C8	C9	N2	C15	0.2°	0.0°
C8	C9	C10	H5	179.2°	180.0°
C8	C9	N2	H12	179.8°	180.0°
C11	C10	C9	H5	180.0°	180.0°
C11	C10	C9	N2	179.7°	179.9°
C10	C9	N2	C15	179.3°	180.0°
C9	C10	C11	H6	179.2°	180.0°
C10	C9	N2	H12	0.7°	0.1°
C9	N2	C15	O	178.3°	180.0°
C9	N2	C15	H12	180.0°	179.9°
N2	C9	C10	H5	0.2°	0.1°
O	C15	N2	H12	1.7°	0.0°
H1	C1	C	H10	0.6°	0.0°
H2	C3	C4	H3	0.1°	0.0°
H4	C6	N	H11	159.8°	180.0°
H5	C10	C11	H6	0.7°	0.0°

Release date:	2017-03-29
Definition date:	2017-01-26
Last modified:	2017-03-24
Release status:	REL
Processing site:	RCSB
Derived from:	5UKF