6YQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	N14	sing	1.47Å	1.50Å
C13	C11	sing	1.51Å	1.47Å
C3	C2	doub	1.38Å	1.42Å	Aromatic
C3	C4	sing	1.40Å	1.40Å	Aromatic
C16	N14	sing	1.36Å	1.38Å	Aromatic
C16	N17	doub	1.30Å	1.37Å	Aromatic
N14	C18	sing	1.38Å	1.36Å	Aromatic
C2	C1	sing	1.38Å	1.41Å	Aromatic
N10	S7	sing	1.66Å	1.64Å
N17	C19	sing	1.36Å	1.37Å	Aromatic
C18	C19	doub	1.40Å	1.38Å	Aromatic
C18	C20	sing	1.39Å	1.39Å	Aromatic
C19	C23	sing	1.40Å	1.38Å	Aromatic
C20	C21	doub	1.38Å	1.43Å	Aromatic
C11	C4	sing	1.47Å	1.50Å
C11	O12	doub	1.21Å	1.26Å
C4	C5	doub	1.40Å	1.35Å	Aromatic
C23	C22	doub	1.37Å	1.40Å	Aromatic
C21	C22	sing	1.39Å	1.43Å	Aromatic
C1	S7	sing	1.76Å	1.83Å
C1	C6	doub	1.39Å	1.44Å	Aromatic
S7	O8	doub	1.42Å	1.49Å
S7	O9	doub	1.42Å	1.45Å
C5	C6	sing	1.38Å	1.34Å	Aromatic
C6	CL1	sing	1.74Å	1.72Å
N10	H1	sing	0.97Å	1.00Å
N10	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C20	H8	sing	1.08Å	1.08Å
C21	H9	sing	1.08Å	1.08Å
C22	H10	sing	1.08Å	1.08Å
C23	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N14	C13	C11	106.3°	109.5°
C13	N14	C16	124.9°	126.4°
C13	N14	C18	129.4°	126.3°
N14	C13	H6	110.2°	109.5°
N14	C13	H7	110.3°	109.4°
C13	C11	C4	116.7°	120.0°
C13	C11	O12	124.2°	120.0°
C11	C13	H6	110.3°	109.5°
C11	C13	H7	110.2°	109.5°
C2	C3	C4	120.3°	119.8°
C3	C2	C1	118.5°	120.2°
C2	C3	H4	119.8°	120.1°
C3	C2	H5	120.7°	119.9°
C3	C4	C11	123.0°	120.2°
C3	C4	C5	119.2°	119.6°
C4	C3	H4	119.8°	120.0°
N14	C16	N17	111.8°	110.1°
C16	N14	C18	105.6°	107.3°
N14	C16	H12	124.1°	125.0°
C16	N17	C19	103.9°	109.6°
N17	C16	H12	124.1°	124.9°
N14	C18	C19	108.2°	106.0°
N14	C18	C20	130.7°	134.1°
C2	C1	S7	121.4°	119.8°
C2	C1	C6	118.5°	120.4°
C1	C2	H5	120.7°	119.9°
N10	S7	C1	108.4°	107.2°
N10	S7	O8	108.2°	106.4°
N10	S7	O9	111.0°	106.4°
S7	N10	H1	109.5°	119.9°
S7	N10	H2	109.5°	120.0°
N17	C19	C18	110.5°	107.0°
N17	C19	C23	128.2°	133.6°
C19	C18	C20	121.1°	119.8°
C18	C19	C23	121.3°	119.5°
C18	C20	C21	118.1°	119.6°
C18	C20	H8	120.9°	120.2°
C19	C23	C22	120.6°	119.9°
C19	C23	H11	119.7°	120.0°
C20	C21	C22	120.4°	120.5°
C21	C20	H8	120.9°	120.2°
C20	C21	H9	119.8°	119.7°
C4	C11	O12	118.5°	120.0°
C11	C4	C5	117.8°	120.2°
C4	C5	C6	123.9°	119.8°
C4	C5	H3	118.1°	120.0°
C23	C22	C21	118.3°	120.6°
C23	C22	H10	120.8°	119.7°
C22	C23	H11	119.7°	120.1°
C22	C21	H9	119.7°	119.8°
C21	C22	H10	120.9°	119.7°
S7	C1	C6	119.9°	119.8°
C1	S7	O8	103.9°	106.4°
C1	S7	O9	107.4°	106.4°
C1	C6	C5	119.4°	120.1°
C1	C6	CL1	121.7°	120.0°
O8	S7	O9	117.5°	123.1°
C5	C6	CL1	118.8°	119.9°
C6	C5	H3	118.0°	120.1°
H1	N10	H2	109.4°	120.1°
H6	C13	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N14	C13	C11	H6	119.5°	120.1°
N14	C13	C11	H7	119.5°	120.0°
C13	N14	C16	C18	176.9°	179.8°
C13	N14	C16	N17	178.6°	179.8°
C13	N14	C18	C19	178.8°	180.0°
C13	N14	C18	C20	0.3°	0.0°
N14	C13	C11	C4	168.1°	180.0°
N14	C13	C11	O12	2.8°	0.0°
N14	C13	H6	H7	121.5°	119.9°
C13	N14	C16	H12	1.5°	0.0°
C13	C11	C4	C3	2.5°	0.0°
C11	C13	N14	C16	78.6°	95.3°
C11	C13	N14	C18	97.5°	85.0°
C13	C11	C4	O12	171.5°	180.0°
C13	C11	C4	C5	178.0°	180.0°
C11	C13	H6	H7	121.5°	120.0°
C2	C3	C4	H4	180.0°	179.7°
C3	C2	C1	H5	180.0°	179.7°
C2	C3	C4	C11	177.3°	179.7°
C2	C3	C4	C5	3.1°	0.3°
C3	C2	C1	S7	177.3°	180.0°
C3	C2	C1	C6	0.5°	0.0°
C4	C3	C2	C1	1.1°	0.3°
C3	C4	C11	C5	179.5°	180.0°
C3	C4	C11	O12	174.0°	180.0°
C3	C4	C5	C6	3.6°	0.0°
C3	C4	C5	H3	176.4°	180.0°
C4	C3	C2	H5	178.9°	180.0°
N14	C16	N17	H12	180.0°	179.8°
N14	C16	N17	C19	0.5°	0.4°
C16	N14	C18	C19	2.1°	0.3°
C16	N14	C18	C20	177.0°	179.8°
C16	N14	C13	H6	40.9°	144.7°
C16	N14	C13	H7	161.9°	24.8°
N17	C16	N14	C18	1.7°	0.4°
C16	N17	C19	C18	0.9°	0.2°
C16	N17	C19	C23	177.5°	179.7°
N14	C18	C19	N17	2.0°	0.0°
N14	C18	C19	C20	179.3°	179.9°
N14	C18	C19	C23	176.5°	180.0°
N14	C18	C20	C21	175.7°	180.0°
C18	N14	C13	H6	142.9°	35.1°
C18	N14	C13	H7	21.9°	155.0°
N14	C18	C20	H8	4.3°	0.0°
C18	N14	C16	H12	178.4°	179.7°
C2	C1	S7	N10	0.2°	115.0°
C2	C1	S7	C6	176.7°	180.0°
C2	C1	S7	O8	114.6°	131.5°
C2	C1	S7	O9	120.3°	1.5°
C2	C1	C6	C5	0.2°	0.2°
C2	C1	C6	CL1	176.6°	180.0°
C1	C2	C3	H4	178.8°	180.0°
N10	S7	C1	O8	114.9°	113.5°
N10	S7	C1	O9	120.0°	113.6°
N10	S7	C1	C6	177.0°	65.0°
N10	S7	O8	O9	126.5°	122.9°
S7	N10	H1	H2	120.0°	180.0°
N17	C19	C18	C23	178.5°	180.0°
N17	C19	C18	C20	177.3°	180.0°
N17	C19	C23	C22	179.6°	180.0°
N17	C19	C23	H11	0.4°	0.1°
C19	N17	C16	H12	179.5°	179.7°
C19	C18	C20	C21	5.2°	0.0°
C18	C19	C23	C22	1.4°	0.0°
C19	C18	C20	H8	174.8°	180.0°
C18	C19	C23	H11	178.6°	179.9°
C20	C18	C19	C23	4.2°	0.0°
C18	C20	C21	H8	180.0°	180.0°
C18	C20	C21	C22	3.5°	0.0°
C18	C20	C21	H9	176.5°	180.0°
C19	C23	C22	H11	180.0°	179.9°
C19	C23	C22	C21	0.3°	0.0°
C19	C23	C22	H10	179.8°	179.9°
C20	C21	C22	C23	0.9°	0.0°
C20	C21	C22	H9	180.0°	180.0°
C20	C21	C22	H10	179.1°	179.9°
C11	C4	C5	C6	176.8°	180.0°
C11	C4	C5	H3	3.2°	0.0°
C11	C4	C3	H4	2.7°	0.0°
C4	C11	C13	H6	72.4°	60.0°
C4	C11	C13	H7	48.6°	60.0°
O12	C11	C4	C5	6.5°	0.0°
O12	C11	C13	H6	116.6°	120.1°
O12	C11	C13	H7	122.3°	120.0°
C4	C5	C6	C1	1.9°	0.2°
C4	C5	C6	H3	180.0°	179.9°
C4	C5	C6	CL1	174.6°	180.0°
C5	C4	C3	H4	176.8°	180.0°
C23	C22	C21	H10	180.0°	180.0°
C23	C22	C21	H9	179.2°	180.0°
C22	C21	C20	H8	176.4°	180.0°
C21	C22	C23	H11	179.8°	179.9°
C1	S7	O8	O9	118.4°	123.0°
S7	C1	C6	C5	177.0°	179.8°
S7	C1	C6	CL1	6.5°	0.0°
C1	S7	N10	H1	180.0°	0.0°
C1	S7	N10	H2	60.0°	180.0°
S7	C1	C2	H5	2.7°	0.2°
C6	C1	S7	O8	62.1°	48.5°
C6	C1	S7	O9	63.0°	178.6°
C1	C6	C5	CL1	176.6°	179.8°
C1	C6	C5	H3	178.1°	179.7°
C6	C1	C2	H5	179.5°	179.8°
O8	S7	N10	H1	68.0°	113.5°
O8	S7	N10	H2	52.0°	66.5°
O9	S7	N10	H1	62.2°	113.6°
O9	S7	N10	H2	177.7°	66.4°
CL1	C6	C5	H3	5.4°	0.1°
H4	C3	C2	H5	1.2°	0.3°
H8	C20	C21	H9	3.5°	0.1°
H9	C21	C22	H10	0.9°	0.1°
H10	C22	C23	H11	0.2°	0.0°

Release date:	2017-08-16
Definition date:	2016-07-27
Last modified:	2017-08-11
Release status:	REL
Processing site:	EBI
Derived from:	5LL9