OIO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.52Å
C1	N11	sing	1.47Å	1.46Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C3	C2	sing	1.53Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C4	C3	sing	1.53Å	1.53Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C5	C4	sing	1.53Å	1.52Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C6	C5	sing	1.53Å	1.52Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C7	C6	sing	1.53Å	1.51Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C8	C7	sing	1.51Å	1.51Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
O9	C8	doub	1.21Å	1.23Å
O10	C8	sing	1.34Å	1.23Å
O10	HO10	sing	0.97Å	0.95Å
N11	C15	sing	1.35Å	1.32Å	Aromatic
N11	C12	sing	1.37Å	1.31Å	Aromatic
C12	C13	doub	1.35Å	1.36Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
N14	C13	sing	1.34Å	1.32Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	N14	doub	1.30Å	1.32Å	Aromatic
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N11	105.7°	109.5°
C2	C1	H1	110.7°	109.5°
C2	C1	H1A	110.7°	109.5°
C1	C2	C3	119.3°	109.4°
C1	C2	H2	106.3°	109.4°
C1	C2	H2A	106.3°	109.5°
N11	C1	H1	110.8°	109.5°
N11	C1	H1A	110.8°	109.5°
C1	N11	C15	124.3°	126.4°
C1	N11	C12	127.0°	126.4°
H1	C1	H1A	108.1°	109.5°
C3	C2	H2	106.4°	109.5°
C3	C2	H2A	106.3°	109.5°
C2	C3	C4	111.1°	109.4°
C2	C3	H3	108.9°	109.4°
C2	C3	H3A	108.9°	109.5°
H2	C2	H2A	112.4°	109.5°
C4	C3	H3	108.9°	109.5°
C4	C3	H3A	108.9°	109.5°
C3	C4	C5	115.5°	109.4°
C3	C4	H4	107.5°	109.5°
C3	C4	H4A	107.5°	109.5°
H3	C3	H3A	110.0°	109.5°
C5	C4	H4	107.5°	109.5°
C5	C4	H4A	107.5°	109.5°
C4	C5	C6	111.4°	109.4°
C4	C5	H5	108.8°	109.5°
C4	C5	H5A	108.8°	109.5°
H4	C4	H4A	111.3°	109.5°
C6	C5	H5	108.8°	109.5°
C6	C5	H5A	108.8°	109.5°
C5	C6	C7	111.7°	109.4°
C5	C6	H6	108.7°	109.4°
C5	C6	H6A	108.7°	109.5°
H5	C5	H5A	110.1°	109.5°
C7	C6	H6	108.8°	109.5°
C7	C6	H6A	108.8°	109.5°
C6	C7	C8	109.3°	109.4°
C6	C7	H7	109.5°	109.5°
C6	C7	H7A	109.5°	109.5°
H6	C6	H6A	110.2°	109.5°
C8	C7	H7	109.5°	109.5°
C8	C7	H7A	109.5°	109.4°
C7	C8	O9	118.6°	120.0°
C7	C8	O10	119.8°	120.0°
H7	C7	H7A	109.4°	109.5°
O9	C8	O10	121.6°	120.0°
C8	O10	HO10	109.5°	117.0°
C15	N11	C12	108.8°	107.2°
N11	C15	N14	109.6°	108.7°
N11	C15	H15	125.2°	125.7°
N11	C12	C13	106.3°	106.8°
N11	C12	H12	126.8°	126.6°
C13	C12	H12	126.8°	126.5°
C12	C13	N14	109.1°	108.0°
C12	C13	H13	125.5°	126.0°
N14	C13	H13	125.4°	125.9°
C13	N14	C15	106.2°	109.2°
N14	C15	H15	125.2°	125.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N11	H1	120.0°	120.0°
C2	C1	N11	H1A	120.0°	120.0°
C2	C1	H1	H1A	121.5°	120.0°
C1	C2	C3	H2	120.0°	119.9°
C1	C2	C3	H2A	120.0°	120.0°
C1	C2	H2	H2A	115.9°	120.0°
C1	C2	C3	C4	110.2°	180.0°
C1	C2	C3	H3	9.8°	60.0°
C1	C2	C3	H3A	129.8°	60.0°
C2	C1	N11	C15	63.4°	89.9°
C2	C1	N11	C12	115.8°	89.7°
N11	C1	H1	H1A	121.6°	120.0°
N11	C1	C2	C3	167.8°	179.9°
N11	C1	C2	H2	72.2°	60.0°
N11	C1	C2	H2A	47.8°	60.0°
C1	N11	C15	C12	179.3°	179.7°
C1	N11	C12	C13	179.0°	180.0°
C1	N11	C12	H12	1.1°	0.1°
C1	N11	C15	N14	179.3°	179.9°
C1	N11	C15	H15	0.7°	0.1°
H1	C1	C2	C3	72.2°	60.0°
H1	C1	C2	H2	47.9°	60.0°
H1	C1	C2	H2A	167.8°	180.0°
H1	C1	N11	C15	56.6°	30.0°
H1	C1	N11	C12	124.2°	150.4°
H1A	C1	C2	C3	47.8°	60.1°
H1A	C1	C2	H2	167.8°	180.0°
H1A	C1	C2	H2A	72.2°	60.0°
H1A	C1	N11	C15	176.6°	150.1°
H1A	C1	N11	C12	4.2°	30.3°
C3	C2	H2	H2A	116.0°	120.1°
C2	C3	C4	H3	120.0°	119.9°
C2	C3	C4	H3A	120.0°	120.0°
C2	C3	H3	H3A	119.3°	120.0°
C2	C3	C4	C5	125.9°	180.0°
C2	C3	C4	H4	5.8°	60.1°
C2	C3	C4	H4A	114.2°	60.0°
H2	C2	C3	C4	129.8°	60.1°
H2	C2	C3	H3	110.2°	180.0°
H2	C2	C3	H3A	9.8°	60.0°
H2A	C2	C3	C4	9.8°	60.0°
H2A	C2	C3	H3	129.8°	60.0°
H2A	C2	C3	H3A	110.2°	180.0°
C4	C3	H3	H3A	119.3°	120.1°
C3	C4	C5	H4	120.0°	120.0°
C3	C4	C5	H4A	120.0°	120.0°
C3	C4	H4	H4A	117.5°	120.0°
C3	C4	C5	C6	170.6°	180.0°
C3	C4	C5	H5	50.6°	60.0°
C3	C4	C5	H5A	69.4°	60.0°
H3	C3	C4	C5	114.1°	60.0°
H3	C3	C4	H4	125.8°	NaN°
H3	C3	C4	H4A	5.8°	60.0°
H3A	C3	C4	C5	5.9°	60.1°
H3A	C3	C4	H4	114.1°	59.9°
H3A	C3	C4	H4A	125.9°	180.0°
C5	C4	H4	H4A	117.5°	120.0°
C4	C5	C6	H5	120.0°	120.0°
C4	C5	C6	H5A	120.0°	120.0°
C4	C5	H5	H5A	119.2°	120.0°
C4	C5	C6	C7	155.4°	180.0°
C4	C5	C6	H6	35.4°	60.0°
C4	C5	C6	H6A	84.6°	60.0°
H4	C4	C5	C6	69.4°	60.0°
H4	C4	C5	H5	170.6°	180.0°
H4	C4	C5	H5A	50.6°	60.0°
H4A	C4	C5	C6	50.6°	60.0°
H4A	C4	C5	H5	69.4°	60.0°
H4A	C4	C5	H5A	170.6°	180.0°
C6	C5	H5	H5A	119.2°	120.0°
C5	C6	C7	H6	120.0°	120.0°
C5	C6	C7	H6A	120.0°	120.0°
C5	C6	H6	H6A	119.1°	120.0°
C5	C6	C7	C8	172.2°	180.0°
C5	C6	C7	H7	67.8°	60.0°
C5	C6	C7	H7A	52.2°	60.0°
H5	C5	C6	C7	84.6°	60.0°
H5	C5	C6	H6	155.4°	180.0°
H5	C5	C6	H6A	35.4°	60.0°
H5A	C5	C6	C7	35.4°	60.0°
H5A	C5	C6	H6	84.6°	60.0°
H5A	C5	C6	H6A	155.4°	180.0°
C7	C6	H6	H6A	119.1°	120.1°
C6	C7	C8	H7	120.0°	120.0°
C6	C7	C8	H7A	120.0°	120.0°
C6	C7	H7	H7A	120.1°	120.0°
C6	C7	C8	O9	32.3°	0.0°
C6	C7	C8	O10	148.5°	180.0°
H6	C6	C7	C8	52.3°	60.0°
H6	C6	C7	H7	172.2°	180.0°
H6	C6	C7	H7A	67.7°	59.9°
H6A	C6	C7	C8	67.8°	60.0°
H6A	C6	C7	H7	52.2°	60.0°
H6A	C6	C7	H7A	172.2°	180.0°
C8	C7	H7	H7A	120.0°	120.0°
C7	C8	O9	O10	179.2°	180.0°
C7	C8	O10	HO10	179.2°	180.0°
H7	C7	C8	O9	87.7°	120.0°
H7	C7	C8	O10	91.5°	60.0°
H7A	C7	C8	O9	152.3°	120.0°
H7A	C7	C8	O10	28.5°	60.0°
O9	C8	O10	HO10	0.0°	0.1°
C15	N11	C12	C13	0.3°	0.3°
C15	N11	C12	H12	179.7°	179.8°
N11	C15	N14	C13	0.4°	0.5°
N11	C15	N14	H15	180.0°	179.8°
N11	C12	C13	H12	180.0°	179.9°
N11	C12	C13	N14	0.6°	0.0°
N11	C12	C13	H13	179.5°	180.0°
C12	N11	C15	N14	0.1°	0.5°
C12	N11	C15	H15	180.0°	179.7°
C12	C13	N14	H13	180.0°	180.0°
C12	C13	N14	C15	0.6°	0.3°
H12	C12	C13	N14	179.4°	179.9°
H12	C12	C13	H13	0.6°	0.1°
C13	N14	C15	H15	179.6°	179.8°
H13	C13	N14	C15	179.4°	179.7°

Definition date:	2009-11-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3KOH