6U5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N1	doub	1.30Å	1.32Å	Aromatic
C8	C7	sing	1.46Å	1.42Å	Aromatic
C6	C7	doub	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.36Å	1.38Å	Aromatic
N1	N2	sing	1.40Å	1.38Å	Aromatic
C7	C10	sing	1.41Å	1.40Å	Aromatic
C5	C4	doub	1.40Å	1.40Å	Aromatic
N2	C10	sing	1.37Å	1.38Å	Aromatic
N2	C9	sing	1.46Å	1.46Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C4	C11	sing	1.38Å	1.40Å	Aromatic
C4	N	sing	1.40Å	1.43Å
N	S	sing	1.66Å	1.66Å
S	O1	doub	1.42Å	1.43Å
S	C3	sing	1.81Å	1.78Å
S	O	doub	1.42Å	1.43Å
C3	C2	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.52Å
C1	C	sing	1.53Å	1.51Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N	H13	sing	0.97Å	1.00Å
C11	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C8	C7	112.3°	107.8°
C8	N1	N2	105.6°	110.1°
N1	C8	H3	123.9°	126.1°
C8	C7	C6	136.8°	133.9°
C8	C7	C10	104.6°	106.3°
C7	C8	H3	123.9°	126.1°
C7	C6	C5	120.5°	119.8°
C6	C7	C10	118.6°	119.9°
C7	C6	H2	119.8°	120.1°
C6	C5	C4	120.4°	120.6°
C6	C5	H1	119.8°	119.7°
C5	C6	H2	119.8°	120.1°
N1	N2	C10	111.0°	109.0°
N1	N2	C9	118.6°	125.5°
C7	C10	N2	106.5°	106.8°
C7	C10	C11	121.8°	119.5°
C5	C4	C11	120.1°	120.5°
C5	C4	N	118.4°	119.7°
C4	C5	H1	119.8°	119.8°
C10	N2	C9	130.4°	125.5°
N2	C10	C11	131.7°	133.7°
N2	C9	H15	109.5°	109.5°
N2	C9	H16	109.5°	109.5°
N2	C9	H17	109.5°	109.5°
C10	C11	C4	118.6°	119.7°
C10	C11	H14	120.7°	120.2°
C11	C4	N	121.5°	119.7°
C4	C11	H14	120.7°	120.1°
C4	N	S	126.5°	120.0°
C4	N	H13	105.1°	120.0°
N	S	O1	110.3°	104.2°
N	S	C3	100.3°	104.5°
N	S	O	108.8°	104.3°
S	N	H13	105.1°	120.0°
O1	S	C3	108.2°	110.5°
O1	S	O	119.3°	121.0°
C3	S	O	108.3°	110.6°
S	C3	C2	112.4°	109.5°
S	C3	H4	108.8°	109.5°
S	C3	H5	108.7°	109.5°
C3	C2	C1	112.8°	109.5°
C2	C3	H4	108.7°	109.5°
C2	C3	H5	108.7°	109.4°
C3	C2	H6	108.6°	109.5°
C3	C2	H7	108.6°	109.5°
C2	C1	C	113.2°	109.5°
C1	C2	H6	108.6°	109.5°
C1	C2	H7	108.6°	109.5°
C2	C1	H8	108.5°	109.5°
C2	C1	H9	108.5°	109.5°
C	C1	H8	108.5°	109.5°
C	C1	H9	108.5°	109.4°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.4°	109.5°
H4	C3	H5	109.5°	109.5°
H6	C2	H7	109.5°	109.5°
H8	C1	H9	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.4°	109.4°
H11	C	H12	109.5°	109.5°
H15	C9	H16	109.5°	109.4°
H15	C9	H17	109.5°	109.4°
H16	C9	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C8	C7	H3	180.0°	179.9°
N1	C8	C7	C6	179.6°	180.0°
N1	C8	C7	C10	0.3°	0.0°
C8	N1	N2	C10	0.0°	0.0°
C8	N1	N2	C9	179.8°	180.0°
C8	C7	C6	C10	179.2°	180.0°
C8	C7	C6	C5	178.9°	180.0°
C7	C8	N1	N2	0.2°	0.0°
C8	C7	C10	N2	0.3°	0.0°
C8	C7	C10	C11	179.2°	180.0°
C8	C7	C6	H2	1.1°	0.0°
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C6	C7	C10	N2	179.7°	180.0°
C6	C7	C10	C11	0.3°	0.0°
C7	C6	C5	H1	179.9°	180.0°
C6	C7	C8	H3	0.4°	0.0°
C5	C6	C7	C10	0.3°	0.0°
C6	C5	C4	H1	180.0°	179.9°
C6	C5	C4	C11	0.7°	0.1°
C6	C5	C4	N	178.1°	180.0°
N1	N2	C10	C7	0.2°	0.0°
N1	N2	C10	C9	179.8°	180.0°
N1	N2	C10	C11	179.2°	180.0°
N2	N1	C8	H3	179.8°	180.0°
N1	N2	C9	H15	0.0°	90.0°
N1	N2	C9	H16	120.0°	150.0°
N1	N2	C9	H17	120.0°	29.9°
C7	C10	N2	C11	179.4°	180.0°
C7	C10	N2	C9	179.6°	180.0°
C7	C10	C11	C4	0.3°	0.0°
C10	C7	C6	H2	179.7°	180.0°
C10	C7	C8	H3	179.7°	180.0°
C7	C10	C11	H14	179.7°	180.0°
C5	C4	C11	C10	0.7°	0.0°
C5	C4	C11	N	178.8°	180.0°
C5	C4	N	S	179.2°	104.8°
C4	C5	C6	H2	179.8°	180.0°
C5	C4	N	H13	58.5°	75.2°
C5	C4	C11	H14	179.2°	179.9°
N2	C10	C11	C4	179.0°	180.0°
N2	C10	C11	H14	1.0°	0.0°
C10	N2	C9	H15	179.8°	90.0°
C10	N2	C9	H16	59.8°	30.0°
C10	N2	C9	H17	60.2°	150.0°
C9	N2	C10	C11	1.0°	0.0°
N2	C9	H15	H16	120.0°	120.0°
N2	C9	H15	H17	120.0°	120.0°
N2	C9	H16	H17	120.0°	120.0°
C10	C11	C4	H14	180.0°	180.0°
C10	C11	C4	N	178.0°	180.0°
C11	C4	N	S	0.4°	75.2°
C11	C4	C5	H1	179.3°	180.0°
C11	C4	N	H13	122.7°	104.8°
C4	N	S	H13	122.3°	180.0°
C4	N	S	O1	49.3°	51.8°
C4	N	S	C3	64.7°	64.2°
C4	N	S	O	178.2°	179.7°
N	C4	C5	H1	1.9°	0.1°
N	C4	C11	H14	2.0°	0.0°
N	S	O1	C3	108.8°	111.7°
N	S	O1	O	126.9°	116.7°
N	S	C3	O	113.9°	111.6°
N	S	C3	C2	147.2°	175.1°
N	S	C3	H4	26.8°	55.1°
N	S	C3	H5	92.3°	64.9°
O1	S	C3	O	130.6°	136.8°
O1	S	C3	C2	97.2°	63.6°
O1	S	C3	H4	142.3°	56.5°
O1	S	C3	H5	23.2°	176.5°
O1	S	N	H13	73.0°	128.2°
S	C3	C2	H4	120.5°	120.0°
S	C3	C2	H5	120.4°	120.0°
S	C3	C2	C1	125.5°	180.0°
S	C3	H4	H5	118.7°	120.0°
S	C3	C2	H6	114.0°	60.0°
S	C3	C2	H7	5.0°	60.0°
C3	S	N	H13	173.0°	115.8°
O	S	C3	C2	33.4°	73.2°
O	S	C3	H4	87.0°	166.7°
O	S	C3	H5	153.8°	46.7°
O	S	N	H13	59.5°	0.3°
C3	C2	C1	H6	120.5°	120.0°
C3	C2	C1	H7	120.5°	120.0°
C3	C2	C1	C	104.7°	180.0°
C2	C3	H4	H5	118.7°	120.0°
C3	C2	H6	H7	118.4°	120.0°
C3	C2	C1	H8	134.7°	60.0°
C3	C2	C1	H9	15.8°	60.1°
C2	C1	C	H8	120.6°	120.1°
C2	C1	C	H9	120.6°	120.0°
C1	C2	C3	H4	5.0°	60.0°
C1	C2	C3	H5	114.1°	60.0°
C1	C2	H6	H7	118.5°	120.0°
C2	C1	H8	H9	118.3°	120.0°
C2	C1	C	H10	180.0°	60.0°
C2	C1	C	H11	60.0°	60.0°
C2	C1	C	H12	60.0°	180.0°
C	C1	C2	H6	15.8°	60.0°
C	C1	C2	H7	134.8°	60.0°
C	C1	H8	H9	118.3°	119.9°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
H1	C5	C6	H2	0.1°	0.1°
H4	C3	C2	H6	125.5°	180.0°
H4	C3	C2	H7	115.5°	60.0°
H5	C3	C2	H6	6.4°	60.0°
H5	C3	C2	H7	125.4°	180.0°
H6	C2	C1	H8	104.8°	180.0°
H6	C2	C1	H9	136.3°	60.0°
H7	C2	C1	H8	14.2°	60.0°
H7	C2	C1	H9	104.7°	179.9°
H8	C1	C	H10	59.4°	179.9°
H8	C1	C	H11	179.4°	60.0°
H8	C1	C	H12	60.6°	59.9°
H9	C1	C	H10	59.4°	60.0°
H9	C1	C	H11	60.6°	180.0°
H9	C1	C	H12	179.4°	60.0°
H10	C	H11	H12	120.0°	120.0°
H15	C9	H16	H17	120.0°	119.9°

Release date:	2016-09-21
Definition date:	2016-06-24
Last modified:	2016-09-16
Release status:	REL
Processing site:	EBI
Derived from:	5LD8