DUK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C7	doub	1.22Å	1.23Å
C10	C8	sing	1.41Å	1.37Å	Aromatic
C10	N2	doub	1.30Å	1.35Å	Aromatic
C7	C8	sing	1.42Å	1.46Å
C7	N	sing	1.35Å	1.40Å
C8	C9	doub	1.40Å	1.37Å	Aromatic
N2	N3	sing	1.40Å	1.27Å	Aromatic
N	C6	sing	1.37Å	1.41Å
C9	N3	sing	1.36Å	1.33Å	Aromatic
C9	N1	sing	1.34Å	1.47Å
N3	C2	sing	1.40Å	1.45Å
C6	N1	doub	1.31Å	1.31Å
C6	S	sing	1.76Å	1.72Å
C	C2	doub	1.39Å	1.38Å	Aromatic
C	C1	sing	1.38Å	1.38Å	Aromatic
C2	C4	sing	1.39Å	1.38Å	Aromatic
S	C11	sing	1.81Å	1.84Å
CL	C1	sing	1.74Å	1.70Å
C1	C3	doub	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.53Å	1.55Å
C11	C13	sing	1.51Å	1.52Å
C3	C5	sing	1.38Å	1.38Å	Aromatic
C13	N4	sing	1.35Å	1.38Å
C13	O1	doub	1.21Å	1.21Å
N4	H1	sing	0.97Å	1.00Å
N4	H2	sing	0.97Å	1.00Å
C11	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C7	C8	124.6°	120.9°
O	C7	N	122.0°	120.9°
C8	C10	N2	104.5°	108.4°
C10	C8	C7	131.1°	134.2°
C10	C8	C9	107.9°	107.2°
C8	C10	H7	127.7°	125.8°
C10	N2	N3	111.4°	109.6°
N2	C10	H7	127.7°	125.8°
C8	C7	N	113.4°	118.3°
C7	C8	C9	120.9°	118.7°
C7	N	C6	124.6°	120.3°
C7	N	H8	117.7°	119.8°
C8	C9	N3	106.5°	106.6°
C8	C9	N1	122.1°	119.5°
N2	N3	C9	109.7°	108.2°
N2	N3	C2	120.4°	125.9°
N	C6	N1	122.2°	122.0°
N	C6	S	116.9°	119.0°
C6	N	H8	117.7°	119.8°
N3	C9	N1	131.4°	133.9°
C9	N3	C2	129.5°	125.8°
C9	N1	C6	116.8°	121.2°
N3	C2	C	118.5°	120.1°
N3	C2	C4	122.2°	120.0°
N1	C6	S	121.0°	119.0°
C6	S	C11	112.1°	100.0°
C2	C	C1	120.4°	119.9°
C	C2	C4	118.6°	119.9°
C2	C	H9	119.8°	120.0°
C	C1	CL	117.8°	120.0°
C	C1	C3	121.7°	120.1°
C1	C	H9	119.8°	120.1°
C2	C4	C5	120.5°	119.9°
C2	C4	H10	119.7°	120.1°
S	C11	C12	111.2°	109.5°
S	C11	C13	114.5°	109.5°
S	C11	H3	105.8°	109.4°
CL	C1	C3	120.4°	119.9°
C1	C3	C5	118.3°	120.1°
C1	C3	H12	120.8°	120.0°
C4	C5	C3	120.2°	120.1°
C5	C4	H10	119.8°	120.0°
C4	C5	H11	119.9°	119.9°
C12	C11	C13	107.2°	109.5°
C12	C11	H3	108.9°	109.5°
C11	C12	H4	109.5°	109.5°
C11	C12	H5	109.4°	109.5°
C11	C12	H6	109.5°	109.5°
C11	C13	N4	122.7°	120.0°
C11	C13	O1	118.7°	120.0°
C13	C11	H3	109.2°	109.5°
C3	C5	H11	119.9°	120.0°
C5	C3	H12	120.8°	119.9°
N4	C13	O1	118.7°	120.0°
C13	N4	H1	120.0°	120.0°
C13	N4	H2	120.0°	119.9°
H1	N4	H2	120.0°	120.0°
H4	C12	H5	109.5°	109.4°
H4	C12	H6	109.5°	109.4°
H5	C12	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C7	C8	C10	0.4°	0.1°
O	C7	C8	N	179.5°	179.7°
O	C7	C8	C9	178.9°	179.9°
O	C7	N	C6	179.2°	179.8°
O	C7	N	H8	0.8°	0.3°
C8	C10	N2	H7	180.0°	179.9°
C10	C8	C7	C9	179.2°	180.0°
C10	C8	C7	N	179.8°	179.7°
C8	C10	N2	N3	0.6°	0.0°
C10	C8	C9	N3	1.6°	0.0°
C10	C8	C9	N1	180.0°	180.0°
N2	C10	C8	C7	179.9°	180.0°
N2	C10	C8	C9	0.7°	0.0°
C10	N2	N3	C9	1.7°	0.0°
C10	N2	N3	C2	175.2°	179.9°
C8	C7	N	C6	0.3°	0.6°
C7	C8	C9	N3	179.0°	180.0°
C7	C8	C9	N1	0.6°	0.0°
C7	C8	C10	H7	0.1°	0.0°
C8	C7	N	H8	179.7°	180.0°
N	C7	C8	C9	0.6°	0.3°
C7	N	C6	H8	180.0°	179.5°
C7	N	C6	N1	0.1°	0.6°
C7	N	C6	S	179.9°	179.7°
C8	C9	N3	N2	2.1°	0.0°
C8	C9	N3	N1	178.2°	180.0°
C8	C9	N3	C2	174.8°	179.9°
C8	C9	N1	C6	0.2°	0.1°
C9	C8	C10	H7	179.4°	180.0°
N2	N3	C9	C2	172.7°	179.9°
N2	N3	C9	N1	179.8°	180.0°
N2	N3	C2	C	5.4°	145.3°
N2	N3	C2	C4	164.9°	35.0°
N3	N2	C10	H7	179.3°	180.0°
N	C6	N1	C9	0.2°	0.4°
N	C6	N1	S	180.0°	179.7°
N	C6	S	C11	169.3°	179.7°
N3	C9	N1	C6	178.1°	180.0°
C9	N3	C2	C	177.4°	34.6°
C9	N3	C2	C4	7.1°	145.1°
N1	C9	N3	C2	7.1°	0.1°
C9	N1	C6	S	179.8°	180.0°
N3	C2	C	C4	170.6°	179.7°
N3	C2	C	C1	175.3°	180.0°
N3	C2	C4	C5	176.0°	179.9°
N3	C2	C	H9	4.7°	0.0°
N3	C2	C4	H10	4.0°	0.0°
N1	C6	S	C11	10.6°	0.0°
N1	C6	N	H8	179.9°	179.9°
C6	S	C11	C12	176.5°	65.0°
C6	S	C11	C13	54.8°	175.0°
C6	S	C11	H3	65.5°	55.0°
S	C6	N	H8	0.1°	0.2°
C2	C	C1	H9	180.0°	180.0°
C2	C	C1	CL	176.7°	180.0°
C2	C	C1	C3	1.7°	0.0°
C	C2	C4	C5	5.7°	0.2°
C	C2	C4	H10	174.3°	179.7°
C1	C	C2	C4	4.7°	0.3°
C	C1	CL	C3	178.5°	180.0°
C	C1	C3	C5	0.3°	0.2°
C	C1	C3	H12	179.8°	179.9°
C2	C4	C5	H10	180.0°	179.9°
C2	C4	C5	C3	3.8°	0.1°
C4	C2	C	H9	175.3°	179.8°
C2	C4	C5	H11	176.2°	180.0°
S	C11	C12	C13	125.8°	120.0°
S	C11	C12	H3	116.2°	120.0°
S	C11	C13	H3	118.4°	120.0°
S	C11	C13	N4	18.5°	155.0°
S	C11	C13	O1	161.7°	25.3°
S	C11	C12	H4	180.0°	60.0°
S	C11	C12	H5	60.0°	60.0°
S	C11	C12	H6	60.0°	180.0°
CL	C1	C3	C5	178.7°	179.7°
CL	C1	C	H9	3.3°	0.0°
CL	C1	C3	H12	1.4°	0.0°
C1	C3	C5	C4	0.8°	0.3°
C1	C3	C5	H12	180.0°	179.7°
C3	C1	C	H9	178.3°	180.0°
C1	C3	C5	H11	179.3°	179.8°
C4	C5	C3	H11	180.0°	179.9°
C4	C5	C3	H12	179.2°	180.0°
C12	C11	C13	H3	117.8°	120.0°
C12	C11	C13	N4	105.3°	85.0°
C12	C11	C13	O1	74.5°	94.7°
C11	C12	H4	H5	120.0°	120.0°
C11	C12	H4	H6	120.0°	120.0°
C11	C12	H5	H6	120.0°	120.0°
C11	C13	N4	O1	179.8°	179.7°
C11	C13	N4	H1	179.8°	179.8°
C11	C13	N4	H2	0.2°	0.3°
C13	C11	C12	H4	54.2°	60.0°
C13	C11	C12	H5	65.8°	180.0°
C13	C11	C12	H6	174.2°	60.0°
C3	C5	C4	H10	176.2°	179.9°
C13	N4	H1	H2	180.0°	179.9°
N4	C13	C11	H3	136.9°	35.0°
O1	C13	N4	H1	0.0°	0.0°
O1	C13	N4	H2	180.0°	179.9°
O1	C13	C11	H3	43.4°	145.2°
H3	C11	C12	H4	63.8°	180.0°
H3	C11	C12	H5	176.2°	60.0°
H3	C11	C12	H6	56.2°	60.0°
H4	C12	H5	H6	120.0°	120.0°
H10	C4	C5	H11	3.8°	0.1°
H11	C5	C3	H12	0.7°	0.1°

Release date:	2018-08-08
Definition date:	2017-04-24
Last modified:	2018-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	5VJA