IB3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C6	sing	1.51Å	1.50Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C17	N16	sing	1.47Å	1.47Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C7	sing	1.51Å	1.49Å
N16	O18	sing	1.42Å	1.40Å
N16	C14	sing	1.35Å	1.34Å
C13	C14	sing	1.51Å	1.51Å
C13	C12	sing	1.53Å	1.52Å
C7	C12	sing	1.53Å	1.52Å
C7	P8	sing	1.82Å	1.81Å
C14	O15	doub	1.21Å	1.22Å
O11	P8	doub	1.48Å	1.52Å
O9	P8	sing	1.61Å	1.52Å
P8	O10	sing	1.61Å	1.50Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
O9	H5	sing	0.97Å	0.95Å
O10	H6	sing	0.97Å	0.95Å
C7	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C17	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
O18	H15	sing	0.97Å	0.95Å
C19	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C19	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C6	C5	119.7°	120.0°
C19	C6	C1	119.6°	120.0°
C6	C19	H16	109.5°	109.5°
C6	C19	H17	109.5°	109.5°
C6	C19	H18	109.5°	109.5°
C5	C6	C1	120.6°	120.0°
C6	C5	C4	119.4°	120.0°
C6	C5	H4	120.3°	120.0°
C6	C1	C2	119.6°	120.0°
C6	C1	H1	120.2°	120.1°
C5	C4	C3	120.7°	120.0°
C5	C4	H3	119.7°	120.0°
C4	C5	H4	120.3°	120.0°
C1	C2	C3	120.2°	120.0°
C2	C1	H1	120.2°	119.9°
C1	C2	H2	119.9°	120.0°
C17	N16	O18	117.3°	120.0°
C17	N16	C14	127.3°	120.0°
N16	C17	H12	109.5°	109.5°
N16	C17	H13	109.4°	109.4°
N16	C17	H14	109.5°	109.5°
C4	C3	C2	119.4°	120.0°
C4	C3	C7	117.5°	120.0°
C3	C4	H3	119.7°	120.0°
C2	C3	C7	123.0°	120.0°
C3	C2	H2	119.9°	120.0°
C3	C7	C12	112.0°	109.4°
C3	C7	P8	112.8°	109.5°
C3	C7	H7	107.4°	109.5°
O18	N16	C14	115.4°	120.0°
N16	O18	H15	109.5°	114.0°
N16	C14	C13	119.6°	120.0°
N16	C14	O15	119.0°	120.0°
C14	C13	C12	113.3°	109.5°
C13	C14	O15	121.3°	120.0°
C14	C13	H10	108.5°	109.5°
C14	C13	H11	108.5°	109.5°
C13	C12	C7	110.6°	109.4°
C13	C12	H8	109.2°	109.5°
C13	C12	H9	109.2°	109.5°
C12	C13	H10	108.5°	109.5°
C12	C13	H11	108.5°	109.5°
C12	C7	P8	112.6°	109.5°
C12	C7	H7	107.1°	109.5°
C7	C12	H8	109.2°	109.5°
C7	C12	H9	109.2°	109.5°
C7	P8	O11	105.6°	109.5°
C7	P8	O9	109.7°	109.5°
C7	P8	O10	106.4°	109.5°
P8	C7	H7	104.3°	109.5°
O11	P8	O9	109.9°	109.5°
O11	P8	O10	112.0°	109.5°
O9	P8	O10	113.0°	109.4°
P8	O9	H5	109.5°	114.0°
P8	O10	H6	109.5°	114.0°
H8	C12	H9	109.5°	109.5°
H10	C13	H11	109.4°	109.5°
H12	C17	H13	109.5°	109.4°
H12	C17	H14	109.4°	109.5°
H13	C17	H14	109.5°	109.5°
H16	C19	H17	109.5°	109.4°
H16	C19	H18	109.4°	109.5°
H17	C19	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C6	C5	C1	179.2°	179.6°
C19	C6	C5	C4	179.6°	180.0°
C19	C6	C1	C2	179.2°	180.0°
C19	C6	C1	H1	0.7°	0.2°
C19	C6	C5	H4	0.4°	0.1°
C6	C19	H16	H17	120.0°	120.0°
C6	C19	H16	H18	120.0°	120.0°
C6	C19	H17	H18	120.0°	120.0°
C6	C5	C4	H4	180.0°	179.8°
C5	C6	C1	C2	0.0°	0.5°
C6	C5	C4	C3	1.1°	0.2°
C5	C6	C1	H1	179.9°	179.7°
C6	C5	C4	H3	178.9°	179.8°
C5	C6	C19	H16	90.4°	89.9°
C5	C6	C19	H17	149.6°	150.1°
C5	C6	C19	H18	29.6°	30.1°
C1	C6	C5	C4	0.4°	0.5°
C6	C1	C2	H1	180.0°	179.8°
C6	C1	C2	C3	0.4°	0.2°
C6	C1	C2	H2	179.6°	179.7°
C1	C6	C5	H4	179.6°	179.7°
C1	C6	C19	H16	90.4°	90.5°
C1	C6	C19	H17	29.6°	29.5°
C1	C6	C19	H18	149.6°	149.5°
C5	C4	C3	H3	180.0°	179.9°
C5	C4	C3	C2	1.4°	0.0°
C5	C4	C3	C7	179.3°	180.0°
C1	C2	C3	C4	1.1°	0.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C7	178.8°	180.0°
C17	N16	O18	C14	180.0°	180.0°
C17	N16	C14	C13	0.8°	180.0°
C17	N16	C14	O15	179.2°	0.0°
N16	C17	H12	H13	120.0°	120.0°
N16	C17	H12	H14	120.0°	120.1°
N16	C17	H13	H14	120.0°	120.0°
C17	N16	O18	H15	179.6°	0.1°
C4	C3	C2	C7	177.7°	180.0°
C4	C3	C7	C12	129.8°	45.0°
C4	C3	C7	P8	101.9°	75.0°
C4	C3	C2	H2	178.9°	180.0°
C3	C4	C5	H4	178.9°	179.9°
C4	C3	C7	H7	12.4°	165.0°
C2	C3	C7	C12	47.9°	135.0°
C2	C3	C7	P8	80.3°	105.0°
C3	C2	C1	H1	179.6°	180.0°
C2	C3	C4	H3	178.6°	180.0°
C2	C3	C7	H7	165.3°	15.0°
C3	C7	C12	C13	62.8°	180.0°
C3	C7	C12	P8	128.4°	120.0°
C3	C7	C12	H7	117.6°	120.0°
C3	C7	P8	H7	116.3°	120.0°
C3	C7	P8	O11	64.1°	180.0°
C3	C7	P8	O9	54.2°	60.0°
C3	C7	P8	O10	176.7°	60.0°
C7	C3	C2	H2	1.2°	0.0°
C7	C3	C4	H3	0.7°	0.1°
C3	C7	C12	H8	57.4°	60.0°
C3	C7	C12	H9	177.0°	60.0°
O18	N16	C14	C13	179.2°	0.0°
O18	N16	C14	O15	0.8°	180.0°
O18	N16	C17	H12	180.0°	90.1°
O18	N16	C17	H13	60.0°	150.0°
O18	N16	C17	H14	60.0°	30.0°
N16	C14	C13	O15	178.4°	180.0°
N16	C14	C13	C12	126.1°	180.0°
N16	C14	C13	H10	5.5°	60.0°
N16	C14	C13	H11	113.3°	60.0°
C14	N16	C17	H12	0.0°	89.9°
C14	N16	C17	H13	120.0°	30.0°
C14	N16	C17	H14	120.0°	150.0°
C14	N16	O18	H15	0.4°	179.9°
C14	C13	C12	H10	120.6°	120.0°
C14	C13	C12	H11	120.6°	120.0°
C14	C13	C12	C7	52.4°	180.0°
C14	C13	C12	H8	172.6°	60.0°
C14	C13	C12	H9	67.7°	60.0°
C14	C13	H10	H11	118.2°	120.0°
C13	C12	C7	H8	120.2°	120.0°
C13	C12	C7	H9	120.2°	120.0°
C13	C12	C7	P8	168.8°	60.0°
C12	C13	C14	O15	55.5°	0.0°
C13	C12	C7	H7	54.8°	60.0°
C13	C12	H8	H9	119.5°	120.0°
C12	C13	H10	H11	118.3°	120.0°
C12	C7	P8	H7	115.8°	120.0°
C12	C7	P8	O11	167.9°	60.0°
C12	C7	P8	O9	73.7°	180.0°
C12	C7	P8	O10	48.8°	60.0°
C7	C12	H8	H9	119.5°	120.0°
C7	C12	C13	H10	68.2°	60.0°
C7	C12	C13	H11	173.0°	60.0°
C7	P8	O11	O9	118.2°	120.0°
C7	P8	O11	O10	115.3°	120.0°
C7	P8	O9	O10	118.5°	120.0°
C7	P8	O9	H5	115.7°	59.9°
C7	P8	O10	H6	114.9°	180.0°
P8	C7	C12	H8	71.0°	60.0°
P8	C7	C12	H9	48.7°	180.0°
O15	C14	C13	H10	176.1°	120.0°
O15	C14	C13	H11	65.1°	120.0°
O11	P8	O9	O10	125.9°	120.0°
O11	P8	O9	H5	0.0°	180.0°
O11	P8	O10	H6	0.0°	59.9°
O11	P8	C7	H7	52.1°	60.0°
O9	P8	O10	H6	124.7°	60.0°
O9	P8	C7	H7	170.5°	60.0°
O10	P8	O9	H5	125.8°	60.1°
O10	P8	C7	H7	67.0°	180.0°
H1	C1	C2	H2	0.4°	0.1°
H3	C4	C5	H4	1.1°	0.0°
H7	C7	C12	H8	175.0°	180.0°
H7	C7	C12	H9	65.4°	60.0°
H8	C12	C13	H10	52.0°	NaN°
H8	C12	C13	H11	66.8°	60.0°
H9	C12	C13	H10	171.7°	60.0°
H9	C12	C13	H11	52.8°	180.0°
H12	C17	H13	H14	120.0°	120.0°
H16	C19	H17	H18	120.0°	120.0°

Release date:	2014-11-26
Definition date:	2012-10-04
Last modified:	2014-11-21
Release status:	REL
Processing site:	PDBJ
Derived from:	3VWF