52Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N11	sing	1.34Å	1.30Å	Aromatic
C1	N13	doub	1.31Å	1.35Å	Aromatic
N11	N12	sing	1.40Å	1.35Å	Aromatic
N13	C2	sing	1.34Å	1.35Å	Aromatic
N12	C2	doub	1.31Å	1.30Å	Aromatic
C2	S19	sing	1.76Å	1.71Å
S19	C9	sing	1.81Å	1.77Å
C9	C7	sing	1.54Å	1.46Å
C9	C5	sing	1.55Å	1.50Å
C7	C6	sing	1.53Å	1.48Å
C7	C8	sing	1.54Å	1.48Å
O17	C3	doub	1.21Å	1.24Å
O15	C3	sing	1.34Å	1.34Å
C3	C6	sing	1.51Å	1.40Å
C6	C8	sing	1.53Å	1.47Å
C5	C10	sing	1.55Å	1.49Å
C8	C10	sing	1.54Å	1.46Å
O18	C4	doub	1.21Å	1.24Å
C10	C4	sing	1.51Å	1.49Å
C10	N14	sing	1.47Å	1.45Å
C4	O16	sing	1.34Å	1.35Å
C7	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
N11	H8	sing	0.97Å	1.00Å
N14	H9	sing	1.01Å	1.00Å
N14	H10	sing	1.01Å	1.00Å
O15	H12	sing	0.97Å	0.95Å
O16	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N11	C1	N13	109.6°	108.2°
C1	N11	N12	107.8°	106.5°
N11	C1	H3	125.2°	125.9°
C1	N11	H8	126.1°	126.7°
C1	N13	C2	105.3°	109.7°
N13	C1	H3	125.2°	125.9°
N11	N12	C2	107.7°	106.8°
N12	N11	H8	126.1°	126.8°
N13	C2	N12	109.7°	108.8°
N13	C2	S19	120.8°	125.6°
N12	C2	S19	129.5°	125.6°
C2	S19	C9	103.7°	103.0°
S19	C9	C7	111.3°	110.4°
S19	C9	C5	106.6°	110.5°
S19	C9	H7	108.7°	110.6°
C7	C9	C5	104.4°	104.2°
C9	C7	C6	121.1°	118.2°
C9	C7	C8	107.6°	106.6°
C9	C7	H1	118.1°	117.8°
C7	C9	H7	113.1°	110.4°
C9	C5	C10	107.8°	102.8°
C9	C5	H4	109.9°	110.8°
C9	C5	H5	109.9°	110.9°
C5	C9	H7	112.4°	110.5°
C6	C7	C8	59.8°	59.8°
C7	C6	C3	115.7°	117.4°
C7	C6	C8	60.0°	60.4°
C6	C7	H1	117.6°	119.3°
C7	C6	H2	116.4°	117.4°
C7	C8	C6	60.2°	59.8°
C7	C8	C10	109.7°	106.6°
C8	C7	H1	117.6°	121.3°
C7	C8	H6	119.2°	121.3°
O17	C3	O15	124.9°	120.0°
O17	C3	C6	117.3°	120.0°
O15	C3	C6	117.7°	120.0°
C3	O15	H12	109.5°	117.0°
C3	C6	C8	117.5°	117.5°
C3	C6	H2	117.9°	115.6°
C6	C8	C10	114.6°	118.2°
C8	C6	H2	116.5°	117.4°
C6	C8	H6	119.2°	119.3°
C5	C10	C8	104.5°	104.2°
C5	C10	C4	99.1°	110.5°
C5	C10	N14	108.3°	110.5°
C10	C5	H4	109.9°	110.8°
C10	C5	H5	109.9°	110.7°
C8	C10	C4	115.0°	110.5°
C8	C10	N14	113.9°	110.5°
C10	C8	H6	119.7°	117.8°
O18	C4	C10	114.7°	120.0°
O18	C4	O16	128.8°	120.0°
C4	C10	N14	114.2°	110.5°
C10	C4	O16	116.6°	120.0°
C10	N14	H9	109.5°	111.0°
C10	N14	H10	109.4°	111.0°
C4	O16	H13	109.5°	117.0°
H4	C5	H5	109.5°	110.7°
H9	N14	H10	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N11	C1	N13	H3	180.0°	179.7°
C1	N11	N12	H8	180.0°	179.9°
N11	C1	N13	C2	0.4°	0.0°
C1	N11	N12	C2	0.1°	0.0°
N13	C1	N11	N12	0.3°	0.0°
C1	N13	C2	N12	0.3°	0.0°
C1	N13	C2	S19	179.6°	180.0°
N13	C1	N11	H8	179.7°	180.0°
N11	N12	C2	N13	0.2°	0.0°
N11	N12	C2	S19	179.3°	180.0°
N12	N11	C1	H3	179.7°	179.7°
N13	C2	N12	S19	179.1°	180.0°
N13	C2	S19	C9	118.4°	0.0°
C2	N13	C1	H3	179.6°	179.7°
N12	C2	S19	C9	62.5°	180.0°
C2	N12	N11	H8	179.9°	179.9°
C2	S19	C9	C7	69.3°	175.0°
C2	S19	C9	C5	177.4°	70.3°
C2	S19	C9	H7	56.0°	52.4°
S19	C9	C7	C5	114.6°	118.7°
S19	C9	C7	H7	122.8°	122.6°
S19	C9	C5	H7	119.1°	122.7°
S19	C9	C7	C6	70.1°	78.2°
S19	C9	C7	C8	134.9°	142.3°
S19	C9	C5	C10	143.1°	156.6°
S19	C9	C7	H1	89.0°	77.4°
S19	C9	C5	H4	23.3°	38.2°
S19	C9	C5	H5	97.2°	85.0°
C7	C9	C5	H7	123.0°	118.6°
C9	C7	C6	C8	93.3°	93.6°
C9	C7	C6	H1	159.2°	155.1°
C9	C7	C8	H1	136.3°	138.6°
C9	C7	C6	C3	158.4°	158.8°
C7	C9	C5	C10	25.1°	37.9°
C9	C7	C8	C10	8.4°	0.0°
C9	C7	C6	H2	13.5°	14.0°
C7	C9	C5	H4	94.6°	80.4°
C7	C9	C5	H5	144.9°	156.3°
C9	C7	C8	H6	134.8°	138.6°
C5	C9	C7	C6	44.6°	40.5°
C5	C9	C7	C8	20.3°	23.6°
C9	C5	C10	H4	119.8°	118.4°
C9	C5	C10	H5	119.7°	118.5°
C9	C5	C10	C8	19.9°	37.9°
C9	C5	C10	C4	98.9°	80.7°
C9	C5	C10	N14	141.7°	156.7°
C5	C9	C7	H1	156.4°	164.0°
C9	C5	H4	H5	120.7°	123.4°
C6	C7	C8	H1	107.5°	108.0°
C7	C6	C3	O17	135.9°	68.7°
C7	C6	C3	O15	41.9°	111.4°
C7	C6	C3	C8	68.0°	69.0°
C7	C6	C3	H2	144.4°	145.4°
C7	C6	C8	H2	106.6°	107.5°
C6	C7	C8	C10	107.8°	113.4°
C6	C7	C8	H6	109.0°	108.0°
C6	C7	C9	H7	167.1°	159.2°
C7	C8	C10	C5	7.2°	23.6°
C7	C8	C10	H6	143.0°	140.4°
C7	C8	C10	C4	100.3°	95.1°
C7	C8	C10	N14	125.1°	142.3°
C8	C7	C9	H7	102.3°	95.1°
O17	C3	O15	C6	177.7°	179.9°
O17	C3	C6	C8	156.0°	0.4°
O17	C3	C6	H2	8.4°	145.9°
O17	C3	O15	H12	0.0°	0.1°
O15	C3	C6	C8	26.1°	179.6°
O15	C3	C6	H2	173.7°	34.0°
C3	C6	C8	H2	148.1°	144.9°
C3	C6	C8	C10	155.3°	158.8°
C3	C6	C7	H1	0.8°	3.7°
C3	C6	C8	H6	3.5°	3.8°
C6	C3	O15	H12	177.7°	180.0°
C6	C8	C10	C5	58.1°	40.6°
C6	C8	C10	H6	151.6°	155.4°
C6	C8	C10	C4	165.6°	159.3°
C6	C8	C10	N14	59.8°	78.1°
C5	C10	C8	C4	107.5°	118.7°
C5	C10	C8	N14	118.0°	118.7°
C5	C10	C4	O18	52.4°	93.6°
C5	C10	C4	N14	114.8°	122.6°
C5	C10	C4	O16	127.1°	86.5°
C10	C5	H4	H5	120.8°	123.2°
C5	C10	C8	H6	150.2°	164.0°
C10	C5	C9	H7	97.9°	80.7°
C5	C10	N14	H9	180.0°	61.5°
C5	C10	N14	H10	60.0°	174.6°
C8	C10	C4	O18	58.4°	21.2°
C8	C10	C4	N14	134.4°	122.7°
C8	C10	C4	O16	122.2°	158.8°
C10	C8	C7	H1	144.7°	138.6°
C10	C8	C6	H2	7.2°	13.9°
C8	C10	C5	H4	99.8°	80.4°
C8	C10	C5	H5	139.7°	156.4°
C8	C10	N14	H9	64.2°	176.3°
C8	C10	N14	H10	55.8°	59.8°
O18	C4	C10	O16	179.4°	179.9°
O18	C4	C10	N14	167.2°	143.8°
O18	C4	O16	H13	0.0°	0.1°
C4	C10	C5	H4	141.3°	160.9°
C4	C10	C5	H5	20.8°	37.7°
C4	C10	C8	H6	42.7°	45.3°
C4	C10	N14	H9	70.7°	61.1°
C4	C10	N14	H10	169.3°	62.8°
C10	C4	O16	H13	179.3°	180.0°
N14	C10	C4	O16	12.2°	36.1°
N14	C10	C5	H4	22.0°	38.3°
N14	C10	C5	H5	98.5°	84.9°
N14	C10	C8	H6	91.8°	77.3°
C10	N14	H9	H10	120.0°	123.9°
H1	C7	C6	H2	145.7°	141.1°
H1	C7	C8	H6	1.5°	0.0°
H1	C7	C9	H7	33.8°	45.2°
H2	C6	C8	H6	144.5°	141.1°
H3	C1	N11	H8	0.3°	0.3°
H4	C5	C9	H7	142.4°	160.9°
H5	C5	C9	H7	21.9°	37.7°

Release date:	2015-09-09
Definition date:	2015-07-17
Last modified:	2015-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	5CNJ