JOQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.22Å
C1	N1	sing	1.34Å	1.37Å
C1	C2	sing	1.51Å	1.49Å
N1	C4	sing	1.34Å	1.37Å
C4	O2	doub	1.21Å	1.21Å
C4	C3	sing	1.51Å	1.52Å
C2	C3	sing	1.54Å	1.52Å
C3	N2	sing	1.47Å	1.43Å
O4	C5	doub	1.22Å	1.21Å
N2	C5	sing	1.35Å	1.34Å
C5	O3	sing	1.35Å	1.34Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C12	C7	sing	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.39Å	Aromatic
O3	C6	sing	1.45Å	1.46Å
C6	C7	sing	1.51Å	1.50Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C10	C13	sing	1.51Å	1.51Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C13	N3	sing	1.47Å	1.47Å
C8	C9	sing	1.38Å	1.38Å	Aromatic
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
C3	H11	sing	1.09Å	1.10Å
N3	H12	sing	1.01Å	1.00Å
N3	H13	sing	1.01Å	1.00Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	124.9°	125.4°
O1	C1	C2	127.1°	125.4°
N1	C1	C2	108.0°	109.2°
C1	N1	C4	113.3°	114.4°
C1	N1	H9	123.4°	122.7°
C1	C2	C3	105.3°	103.5°
C1	C2	H15	110.5°	110.6°
C1	C2	H16	110.5°	110.6°
N1	C4	O2	125.1°	125.4°
N1	C4	C3	108.0°	109.2°
C4	N1	H9	123.3°	122.8°
O2	C4	C3	126.8°	125.4°
C4	C3	C2	103.2°	103.6°
C4	C3	N2	112.8°	110.6°
C4	C3	H11	108.0°	110.7°
C2	C3	N2	115.5°	110.6°
C2	C3	H11	107.9°	110.7°
C3	C2	H15	110.5°	110.6°
C3	C2	H16	110.5°	110.6°
C3	N2	C5	119.3°	120.0°
C3	N2	H10	120.3°	120.0°
N2	C3	H11	109.2°	110.5°
O4	C5	N2	125.4°	120.0°
O4	C5	O3	125.3°	120.0°
N2	C5	O3	108.9°	120.0°
C5	N2	H10	120.4°	120.0°
C5	O3	C6	115.4°	117.0°
C11	C12	C7	120.7°	120.0°
C12	C11	C10	120.5°	120.0°
C12	C11	H3	119.7°	120.0°
C11	C12	H6	119.7°	120.0°
C12	C7	C6	121.2°	120.0°
C12	C7	C8	118.8°	120.0°
C7	C12	H6	119.7°	120.0°
C11	C10	C13	121.7°	120.0°
C11	C10	C9	118.5°	120.0°
C10	C11	H3	119.7°	120.0°
O3	C6	C7	107.2°	109.5°
O3	C6	H1	110.1°	109.5°
O3	C6	H2	110.0°	109.5°
C6	C7	C8	120.0°	120.0°
C7	C6	H1	110.0°	109.5°
C7	C6	H2	110.0°	109.4°
C7	C8	C9	120.4°	120.0°
C7	C8	H4	119.8°	120.0°
C13	C10	C9	119.7°	120.0°
C10	C13	N3	112.9°	109.4°
C10	C13	H7	108.6°	109.5°
C10	C13	H8	108.6°	109.5°
C10	C9	C8	121.0°	120.0°
C10	C9	H5	119.5°	120.0°
N3	C13	H7	108.6°	109.4°
N3	C13	H8	108.6°	109.5°
C13	N3	H12	109.5°	111.0°
C13	N3	H13	109.5°	110.9°
C9	C8	H4	119.8°	120.0°
C8	C9	H5	119.5°	120.0°
H1	C6	H2	109.4°	109.5°
H7	C13	H8	109.5°	109.5°
H12	N3	H13	109.5°	111.0°
H15	C2	H16	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C2	179.8°	179.9°
O1	C1	N1	C4	177.8°	180.0°
O1	C1	C2	C3	169.5°	179.8°
O1	C1	N1	H9	2.2°	0.0°
O1	C1	C2	H15	71.2°	61.3°
O1	C1	C2	H16	50.1°	61.6°
C1	N1	C4	H9	180.0°	180.0°
C1	N1	C4	O2	175.4°	180.0°
C1	N1	C4	C3	7.2°	0.3°
N1	C1	C2	C3	10.8°	0.0°
N1	C1	C2	H15	108.6°	118.5°
N1	C1	C2	H16	130.1°	118.5°
C2	C1	N1	C4	2.4°	0.1°
C1	C2	C3	C4	14.2°	0.2°
C1	C2	C3	H15	119.3°	118.5°
C1	C2	C3	H16	119.3°	118.5°
C1	C2	C3	N2	137.7°	118.7°
C2	C1	N1	H9	177.6°	179.9°
C1	C2	C3	H11	99.9°	118.5°
C1	C2	H15	H16	121.9°	122.9°
N1	C4	O2	C3	177.0°	179.6°
N1	C4	C3	C2	13.3°	0.3°
N1	C4	C3	N2	138.5°	118.8°
N1	C4	C3	H11	100.8°	118.4°
O2	C4	C3	C2	169.4°	179.9°
O2	C4	C3	N2	44.1°	61.5°
O2	C4	N1	H9	4.6°	0.1°
O2	C4	C3	H11	76.6°	61.2°
C4	C3	C2	N2	123.5°	118.5°
C4	C3	C2	H11	114.1°	118.7°
C4	C3	N2	H11	120.0°	122.9°
C4	C3	N2	C5	93.1°	86.4°
C3	C4	N1	H9	172.8°	179.8°
C4	C3	N2	H10	86.9°	93.5°
C4	C3	C2	H15	105.1°	118.7°
C4	C3	C2	H16	133.5°	118.3°
C2	C3	N2	H11	121.7°	122.9°
C2	C3	N2	C5	148.6°	159.4°
C2	C3	N2	H10	31.4°	20.7°
C3	C2	H15	H16	122.0°	123.0°
C3	N2	C5	O4	8.1°	0.1°
C3	N2	C5	H10	180.0°	179.9°
C3	N2	C5	O3	178.5°	180.0°
N2	C3	C2	H15	18.4°	122.8°
N2	C3	C2	H16	103.0°	0.2°
O4	C5	N2	O3	173.4°	179.9°
O4	C5	O3	C6	20.5°	0.1°
O4	C5	N2	H10	171.9°	180.0°
N2	C5	O3	C6	166.0°	180.0°
C5	N2	C3	H11	26.9°	36.5°
C5	O3	C6	C7	98.8°	180.0°
C5	O3	C6	H1	20.9°	59.9°
C5	O3	C6	H2	141.6°	60.1°
O3	C5	N2	H10	1.5°	0.1°
C11	C12	C7	H6	180.0°	179.9°
C12	C11	C10	H3	180.0°	179.7°
C11	C12	C7	C6	179.7°	180.0°
C11	C12	C7	C8	1.6°	0.0°
C12	C11	C10	C13	178.5°	179.8°
C12	C11	C10	C9	1.3°	0.3°
C7	C12	C11	C10	0.3°	0.0°
C12	C7	C6	O3	91.7°	90.1°
C12	C7	C6	C8	178.7°	180.0°
C12	C7	C8	C9	1.3°	0.2°
C12	C7	C6	H1	28.0°	30.0°
C12	C7	C6	H2	148.7°	150.0°
C7	C12	C11	H3	179.7°	179.7°
C12	C7	C8	H4	178.7°	179.9°
C11	C10	C13	C9	177.2°	179.9°
C11	C10	C13	N3	134.6°	90.0°
C11	C10	C9	C8	1.5°	0.6°
C11	C10	C9	H5	178.5°	179.9°
C10	C11	C12	H6	179.7°	179.9°
C11	C10	C13	H7	104.9°	150.0°
C11	C10	C13	H8	14.1°	29.9°
O3	C6	C7	H1	119.7°	120.1°
O3	C6	C7	H2	119.6°	120.0°
O3	C6	C7	C8	89.6°	90.0°
O3	C6	H1	H2	121.1°	120.0°
C6	C7	C8	C9	179.9°	179.7°
C7	C6	H1	H2	121.0°	119.9°
C6	C7	C8	H4	0.1°	0.0°
C6	C7	C12	H6	0.3°	0.1°
C7	C8	C9	C10	0.2°	0.6°
C7	C8	C9	H4	180.0°	179.7°
C8	C7	C6	H1	150.7°	150.0°
C8	C7	C6	H2	30.0°	30.0°
C7	C8	C9	H5	179.8°	180.0°
C8	C7	C12	H6	178.4°	180.0°
C10	C13	N3	H7	120.5°	120.0°
C10	C13	N3	H8	120.5°	120.0°
C13	C10	C9	C8	178.8°	179.5°
C13	C10	C11	H3	1.4°	0.1°
C13	C10	C9	H5	1.1°	0.0°
C10	C13	H7	H8	118.4°	120.1°
C10	C13	N3	H12	180.0°	56.1°
C10	C13	N3	H13	60.0°	180.0°
C9	C10	C13	N3	42.6°	90.0°
C10	C9	C8	H5	180.0°	179.5°
C9	C10	C11	H3	178.7°	180.0°
C10	C9	C8	H4	179.8°	179.7°
C9	C10	C13	H7	77.9°	29.9°
C9	C10	C13	H8	163.1°	150.0°
N3	C13	H7	H8	118.4°	120.0°
C13	N3	H12	H13	120.0°	123.9°
H3	C11	C12	H6	0.2°	0.2°
H4	C8	C9	H5	0.3°	0.3°
H7	C13	N3	H12	59.5°	63.9°
H7	C13	N3	H13	179.5°	60.0°
H8	C13	N3	H12	59.5°	176.0°
H8	C13	N3	H13	60.6°	60.0°
H10	N2	C3	H11	153.1°	143.6°
H11	C3	C2	H15	140.7°	0.0°
H11	C3	C2	H16	19.4°	123.0°

Release date:	2019-08-07
Definition date:	2019-03-14
Last modified:	2019-08-02
Release status:	REL
Processing site:	RCSB
Derived from:	6R18