JQS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O7	P1	doub	1.48Å	1.54Å
P1	O5	sing	1.61Å	1.52Å
P1	O6	sing	1.61Å	1.51Å
P1	O4	sing	1.61Å	1.60Å
O4	C8	sing	1.43Å	1.42Å
C8	C7	sing	1.53Å	1.53Å
O8	C7	sing	1.45Å	1.43Å
O8	C4	sing	1.44Å	1.43Å
C7	C6	sing	1.54Å	1.52Å
N3	C10	doub	1.31Å	1.27Å
N3	C9	sing	1.36Å	1.38Å
C10	N4	sing	1.36Å	1.33Å
C4	N2	sing	1.46Å	1.48Å
C4	C5	sing	1.55Å	1.52Å
C6	O3	sing	1.43Å	1.42Å
C6	C5	sing	1.54Å	1.52Å
C9	N2	sing	1.37Å	1.33Å	Aromatic
C9	C2	doub	1.40Å	1.39Å	Aromatic
N2	C3	sing	1.36Å	1.34Å	Aromatic
O2	C5	sing	1.43Å	1.44Å
O9	C1	doub	1.22Å	1.25Å
C1	C2	sing	1.46Å	1.49Å
C1	O1	sing	1.35Å	1.25Å
C2	N1	sing	1.36Å	1.35Å	Aromatic
C3	N1	doub	1.30Å	1.36Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
O3	H3	sing	0.97Å	0.95Å
O1	H4	sing	0.97Å	0.95Å
O2	H5	sing	0.97Å	0.95Å
C4	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
N4	H12	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å
O5	H14	sing	0.97Å	0.95Å
O6	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O7	P1	O5	111.6°	109.5°
O7	P1	O6	108.8°	109.5°
O7	P1	O4	108.3°	109.4°
O5	P1	O6	109.1°	109.5°
O5	P1	O4	109.2°	109.4°
P1	O5	H14	109.5°	114.0°
O6	P1	O4	109.7°	109.5°
P1	O6	H15	109.5°	114.0°
P1	O4	C8	121.5°	123.0°
O4	C8	C7	106.5°	109.5°
O4	C8	H10	110.2°	109.4°
O4	C8	H11	110.2°	109.5°
C8	C7	O8	111.3°	110.6°
C8	C7	C6	115.9°	110.3°
C8	C7	H9	108.5°	110.3°
C7	C8	H10	110.2°	109.5°
C7	C8	H11	110.2°	109.5°
C7	O8	C4	108.7°	105.3°
O8	C7	C6	102.5°	104.8°
O8	C7	H9	109.8°	110.3°
O8	C4	N2	108.0°	110.4°
O8	C4	C5	106.0°	104.8°
O8	C4	H6	111.3°	110.5°
C7	C6	O3	111.6°	110.5°
C7	C6	C5	100.6°	104.1°
C7	C6	H8	110.7°	110.7°
C6	C7	H9	108.7°	110.4°
C10	N3	C9	132.0°	120.0°
N3	C10	N4	127.1°	120.0°
N3	C10	H7	116.4°	120.0°
N3	C9	N2	121.9°	126.9°
N3	C9	C2	126.8°	126.9°
N4	C10	H7	116.4°	120.0°
C10	N4	H12	120.0°	120.0°
C10	N4	H13	120.0°	120.0°
N2	C4	C5	110.7°	110.4°
C4	N2	C9	128.0°	126.2°
C4	N2	C3	126.3°	126.2°
N2	C4	H6	110.6°	110.4°
C4	C5	C6	103.5°	104.2°
C4	C5	O2	108.9°	110.5°
C4	C5	H2	111.2°	110.5°
C5	C4	H6	110.0°	110.4°
O3	C6	C5	110.4°	110.5°
C6	O3	H3	109.5°	114.0°
O3	C6	H8	112.2°	110.4°
C6	C5	O2	109.1°	110.5°
C6	C5	H2	111.2°	110.5°
C5	C6	H8	110.7°	110.5°
N2	C9	C2	111.0°	106.1°
C9	N2	C3	105.8°	107.6°
C9	C2	C1	125.2°	126.4°
C9	C2	N1	105.0°	107.2°
N2	C3	N1	110.0°	109.7°
N2	C3	H1	125.0°	125.1°
O2	C5	H2	112.5°	110.4°
C5	O2	H5	109.5°	114.0°
O9	C1	C2	119.3°	120.0°
O9	C1	O1	120.6°	120.0°
C2	C1	O1	120.0°	120.0°
C1	C2	N1	129.8°	126.5°
C1	O1	H4	109.5°	114.0°
C2	N1	C3	108.2°	109.4°
N1	C3	H1	125.0°	125.2°
H10	C8	H11	109.5°	109.5°
H12	N4	H13	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O7	P1	O5	O6	120.3°	120.1°
O7	P1	O5	O4	119.8°	119.9°
O7	P1	O6	O4	118.3°	120.0°
O7	P1	O4	C8	177.6°	55.0°
O7	P1	O5	H14	0.0°	180.0°
O7	P1	O6	H15	0.0°	60.0°
O5	P1	O6	O4	119.6°	120.0°
O5	P1	O4	C8	60.6°	65.0°
O5	P1	O6	H15	122.0°	60.0°
O6	P1	O4	C8	58.9°	175.0°
O6	P1	O5	H14	120.3°	59.9°
P1	O4	C8	C7	174.4°	180.0°
P1	O4	C8	H10	66.1°	60.0°
P1	O4	C8	H11	54.8°	60.0°
O4	P1	O5	H14	119.8°	60.1°
O4	P1	O6	H15	118.3°	180.0°
O4	C8	C7	H10	119.6°	120.0°
O4	C8	C7	H11	119.5°	120.0°
O4	C8	C7	O8	68.9°	69.5°
O4	C8	C7	C6	174.6°	175.0°
O4	C8	C7	H9	52.1°	52.7°
O4	C8	H10	H11	121.3°	120.0°
C8	C7	O8	C6	124.5°	118.9°
C8	C7	O8	H9	120.2°	122.3°
C8	C7	O8	C4	160.4°	159.3°
C8	C7	C6	H9	122.4°	122.2°
C8	C7	C6	O3	78.7°	98.5°
C8	C7	C6	C5	164.3°	143.0°
C8	C7	C6	H8	47.1°	24.2°
C7	C8	H10	H11	121.4°	120.0°
O8	C7	C6	H9	116.2°	118.7°
C7	O8	C4	N2	132.5°	159.2°
C7	O8	C4	C5	13.7°	40.4°
O8	C7	C6	O3	159.9°	142.5°
O8	C7	C6	C5	42.9°	23.9°
C7	O8	C4	H6	105.9°	78.4°
O8	C7	C6	H8	74.2°	94.8°
O8	C7	C8	H10	50.7°	170.5°
O8	C7	C8	H11	171.6°	50.4°
C4	O8	C7	C6	35.9°	40.5°
O8	C4	N2	C5	115.7°	115.3°
O8	C4	N2	H6	122.0°	122.4°
O8	C4	C5	H6	120.5°	119.0°
O8	C4	C5	C6	14.1°	24.0°
O8	C4	N2	C9	92.1°	159.6°
O8	C4	N2	C3	88.5°	20.0°
O8	C4	C5	O2	101.9°	142.8°
O8	C4	C5	H2	133.6°	94.7°
C4	O8	C7	H9	79.4°	78.4°
C7	C6	C5	C4	34.3°	0.0°
C7	C6	O3	C5	111.0°	114.6°
C7	C6	O3	H8	125.0°	122.8°
C7	C6	C5	H8	117.1°	118.9°
C7	C6	C5	O2	81.5°	118.8°
C7	C6	C5	H2	153.8°	118.7°
C7	C6	O3	H3	180.0°	176.1°
C6	C7	C8	H10	65.8°	55.0°
C6	C7	C8	H11	55.1°	65.0°
N3	C10	N4	H7	180.0°	180.0°
C10	N3	C9	N2	118.3°	90.0°
C10	N3	C9	C2	68.0°	90.0°
N3	C10	N4	H12	180.0°	0.0°
N3	C10	N4	H13	0.0°	180.0°
C9	N3	C10	N4	0.6°	0.0°
N3	C9	N2	C4	4.0°	0.0°
N3	C9	N2	C2	174.6°	180.0°
N3	C9	N2	C3	176.5°	179.7°
N3	C9	C2	C1	5.2°	0.3°
N3	C9	C2	N1	176.2°	179.9°
C9	N3	C10	H7	179.4°	180.0°
C10	N4	H12	H13	180.0°	180.0°
N2	C4	C5	H6	122.6°	122.2°
N2	C4	C5	C6	102.9°	142.8°
C4	N2	C9	C3	179.5°	179.7°
C4	N2	C9	C2	178.6°	180.0°
N2	C4	C5	O2	141.2°	98.4°
C4	N2	C3	N1	179.4°	179.9°
C4	N2	C3	H1	0.6°	0.3°
N2	C4	C5	H2	16.6°	24.1°
C4	C5	C6	O3	152.3°	118.6°
C4	C5	C6	O2	115.9°	118.7°
C4	C5	C6	H2	119.5°	118.7°
C5	C4	N2	C9	152.2°	85.1°
C5	C4	N2	C3	27.2°	95.3°
C4	C5	O2	H2	123.8°	122.6°
C4	C5	O2	H5	180.0°	178.1°
C4	C5	C6	H8	82.8°	118.9°
O3	C6	C5	H8	124.9°	122.5°
O3	C6	C5	O2	36.5°	0.2°
O3	C6	C5	H2	88.2°	122.7°
O3	C6	C7	H9	43.7°	23.8°
C6	C5	O2	H2	123.9°	122.6°
C5	C6	O3	H3	69.0°	61.5°
C6	C5	O2	H5	67.7°	63.3°
C6	C5	C4	H6	134.5°	94.9°
C5	C6	C7	H9	73.3°	94.8°
N2	C9	C2	C1	179.5°	179.8°
N2	C9	C2	N1	2.0°	0.1°
C9	N2	C3	N1	1.1°	0.4°
C9	N2	C3	H1	178.9°	180.0°
C9	N2	C4	H6	29.9°	37.2°
C2	C9	N2	C3	1.9°	0.3°
C9	C2	C1	O9	31.2°	0.2°
C9	C2	C1	N1	178.1°	179.8°
C9	C2	C1	O1	150.3°	179.7°
C9	C2	N1	C3	1.2°	0.2°
N2	C3	N1	C2	0.1°	0.4°
N2	C3	N1	H1	180.0°	179.6°
C3	N2	C4	H6	149.4°	142.5°
O2	C5	C4	H6	18.6°	23.8°
O2	C5	C6	H8	161.3°	122.3°
O9	C1	C2	O1	178.5°	179.9°
O9	C1	C2	N1	146.9°	180.0°
O9	C1	O1	H4	0.0°	0.0°
C1	C2	N1	C3	179.6°	180.0°
C2	C1	O1	H4	178.5°	180.0°
O1	C1	C2	N1	31.5°	0.0°
C2	N1	C3	H1	179.9°	180.0°
H2	C5	O2	H5	56.3°	59.3°
H2	C5	C4	H6	105.9°	146.4°
H2	C5	C6	H8	36.7°	0.2°
H3	O3	C6	H8	55.0°	61.1°
H7	C10	N4	H12	0.0°	180.0°
H7	C10	N4	H13	180.0°	0.0°
H8	C6	C7	H9	169.6°	146.4°
H9	C7	C8	H10	171.7°	67.3°
H9	C7	C8	H11	67.4°	172.7°

Release date:	2018-10-24
Definition date:	2018-09-17
Last modified:	2018-10-19
Release status:	REL
Processing site:	RCSB
Derived from:	6MGR