94B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C2	sing	1.43Å	1.41Å
C2	C1	sing	1.51Å	1.51Å
C2	C3	sing	1.51Å	1.53Å
C1	N12	sing	1.46Å	1.47Å
C1	C7	sing	1.52Å	1.52Å
N12	C7	sing	1.48Å	1.49Å
O2	C3	sing	1.43Å	1.43Å
C3	C4	sing	1.51Å	1.53Å
C7	C5	sing	1.52Å	1.53Å
C4	C5	sing	1.51Å	1.55Å
C4	O4	sing	1.43Å	1.41Å
C5	C6	sing	1.53Å	1.54Å
O6	C6	sing	1.43Å	1.42Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
O6	H9	sing	0.97Å	0.95Å
O4	H10	sing	0.97Å	0.95Å
O2	H11	sing	0.97Å	0.95Å
O3	H12	sing	0.97Å	0.95Å
N12	H13	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C2	C1	105.5°	108.8°
O3	C2	C3	115.2°	108.9°
O3	C2	H2	107.3°	108.7°
C2	O3	H12	109.5°	114.0°
C1	C2	C3	116.0°	112.7°
C2	C1	N12	120.4°	120.5°
C2	C1	C7	117.4°	120.1°
C2	C1	H1	115.8°	114.2°
C1	C2	H2	106.1°	108.8°
C2	C3	O2	107.0°	108.8°
C2	C3	C4	108.1°	112.9°
C3	C2	H2	106.0°	108.8°
C2	C3	H3	109.9°	108.8°
N12	C1	C7	59.4°	59.3°
C1	N12	C7	62.0°	62.4°
N12	C1	H1	116.5°	116.0°
C1	N12	H13	119.7°	111.0°
C1	C7	N12	58.6°	58.3°
C1	C7	C5	120.8°	120.7°
C7	C1	H1	115.5°	115.9°
C1	C7	H8	115.9°	117.3°
N12	C7	C5	117.2°	116.2°
N12	C7	H8	116.6°	116.7°
C7	N12	H13	119.7°	111.0°
O2	C3	C4	110.5°	108.8°
O2	C3	H3	111.4°	108.7°
C3	O2	H11	109.5°	114.0°
C3	C4	C5	113.7°	112.9°
C3	C4	O4	108.5°	108.8°
C4	C3	H3	109.9°	108.8°
C3	C4	H4	107.9°	108.8°
C7	C5	C4	114.2°	112.3°
C7	C5	C6	110.4°	108.9°
C7	C5	H5	107.1°	108.8°
C5	C7	H8	115.8°	115.5°
C5	C4	O4	109.6°	108.8°
C4	C5	C6	111.0°	108.9°
C5	C4	H4	107.6°	108.8°
C4	C5	H5	106.8°	108.9°
O4	C4	H4	109.4°	108.7°
C4	O4	H10	109.5°	114.0°
C5	C6	O6	113.2°	109.5°
C6	C5	H5	106.9°	108.9°
C5	C6	H6	108.5°	109.5°
C5	C6	H7	108.5°	109.5°
O6	C6	H6	108.5°	109.5°
O6	C6	H7	108.5°	109.5°
C6	O6	H9	109.5°	114.0°
H6	C6	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	C1	C3	128.9°	120.9°
O3	C2	C1	H2	113.7°	118.3°
O3	C2	C3	H2	118.5°	118.3°
O3	C2	C1	N12	87.6°	70.4°
O3	C2	C1	C7	156.6°	140.3°
O3	C2	C3	O2	62.7°	71.4°
O3	C2	C3	C4	178.3°	167.8°
O3	C2	C1	H1	61.3°	75.1°
O3	C2	C3	H3	58.4°	46.9°
C1	C2	C3	H2	117.5°	120.8°
C2	C1	N12	C7	105.9°	109.1°
C2	C1	N12	H1	148.7°	144.9°
C2	C1	C7	H1	142.3°	144.0°
C1	C2	C3	O2	173.3°	167.8°
C1	C2	C3	C4	54.3°	46.9°
C2	C1	C7	C5	5.8°	6.1°
C1	C2	C3	H3	65.6°	74.0°
C2	C1	C7	H8	142.6°	144.2°
C1	C2	O3	H12	180.0°	180.0°
C2	C1	N12	H13	144.1°	147.5°
C3	C2	C1	N12	41.3°	50.5°
C3	C2	C1	C7	27.7°	19.5°
C2	C3	O2	C4	117.4°	123.3°
C2	C3	O2	H3	120.1°	118.3°
C2	C3	C4	H3	119.9°	120.9°
C2	C3	C4	C5	61.0°	62.9°
C2	C3	C4	O4	176.7°	176.2°
C3	C2	C1	H1	169.8°	164.0°
C2	C3	C4	H4	58.3°	58.0°
C2	C3	O2	H11	180.0°	180.0°
C3	C2	O3	H12	50.6°	56.8°
N12	C1	C7	H1	107.0°	106.2°
C1	N12	C7	H13	110.0°	103.4°
N12	C1	C7	C5	105.0°	103.7°
N12	C1	C2	H2	158.6°	171.3°
N12	C1	C7	H8	106.7°	106.0°
C1	C7	C5	H8	148.4°	150.8°
C1	C7	C5	C4	12.2°	19.1°
C1	C7	C5	C6	138.1°	139.9°
C7	C1	C2	H2	89.7°	101.4°
C1	C7	C5	H5	105.9°	101.5°
N12	C7	C5	H8	143.7°	142.1°
N12	C7	C5	C4	80.1°	86.2°
N12	C7	C5	C6	154.0°	153.0°
N12	C7	C5	H5	38.0°	34.4°
O2	C3	C4	H3	123.3°	118.2°
O2	C3	C4	C5	177.8°	176.2°
O2	C3	C4	O4	59.9°	55.4°
O2	C3	C2	H2	55.8°	47.0°
O2	C3	C4	H4	58.5°	62.9°
C3	C4	C5	C7	40.6°	46.5°
C3	C4	C5	O4	121.7°	120.9°
C3	C4	C5	H4	119.4°	120.9°
C3	C4	O4	H4	117.5°	118.4°
C3	C4	C5	C6	166.2°	167.2°
C4	C3	C2	H2	63.2°	73.9°
C3	C4	C5	H5	77.6°	74.1°
C3	C4	O4	H10	180.0°	60.0°
C4	C3	O2	H11	62.5°	56.7°
C7	C5	C4	C6	125.6°	120.7°
C7	C5	C4	H5	118.2°	120.6°
C7	C5	C4	O4	162.3°	167.4°
C7	C5	C6	H5	116.1°	118.6°
C7	C5	C6	O6	73.1°	172.2°
C5	C7	C1	H1	148.0°	150.1°
C7	C5	C4	H4	78.9°	74.4°
C7	C5	C6	H6	47.4°	67.8°
C7	C5	C6	H7	166.3°	52.2°
C5	C7	N12	H13	138.8°	145.2°
C5	C4	O4	H4	117.8°	118.3°
C4	C5	C6	H5	116.2°	118.7°
C4	C5	C6	O6	54.6°	65.0°
C5	C4	C3	H3	58.9°	58.0°
C4	C5	C6	H6	175.1°	55.0°
C4	C5	C6	H7	66.0°	175.0°
C4	C5	C7	H8	136.2°	131.7°
C5	C4	O4	H10	55.2°	176.6°
O4	C4	C5	C6	72.1°	71.9°
O4	C4	C3	H3	63.4°	62.9°
O4	C4	C5	H5	44.1°	46.8°
C5	C6	O6	H6	120.5°	120.0°
C5	C6	O6	H7	120.5°	120.0°
C6	C5	C4	H4	46.7°	46.3°
C5	C6	H6	H7	118.3°	120.0°
C6	C5	C7	H8	10.3°	10.9°
C5	C6	O6	H9	180.0°	180.0°
O6	C6	C5	H5	170.7°	53.7°
O6	C6	H6	H7	118.3°	120.0°
H1	C1	C2	H2	52.5°	43.2°
H1	C1	C7	H8	0.3°	0.2°
H1	C1	N12	H13	4.6°	2.6°
H2	C2	C3	H3	176.9°	165.2°
H2	C2	O3	H12	67.1°	61.6°
H3	C3	C4	H4	178.2°	178.9°
H3	C3	O2	H11	59.9°	61.7°
H4	C4	C5	H5	162.9°	165.0°
H4	C4	O4	H10	62.5°	58.3°
H5	C5	C6	H6	68.8°	173.7°
H5	C5	C6	H7	50.2°	66.4°
H5	C5	C7	H8	105.7°	107.7°
H6	C6	O6	H9	59.5°	60.0°
H7	C6	O6	H9	59.5°	60.0°
H8	C7	N12	H13	4.6°	3.6°

Release date:	2017-08-09
Definition date:	2017-04-17
Last modified:	2017-08-04
Release status:	REL
Processing site:	EBI
Derived from:	5NPD