19E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.36Å
C1	C6	doub	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
O1	HO1	sing	0.97Å	0.95Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.42Å	1.40Å	Aromatic
C3	C7	sing	1.41Å	1.40Å	Aromatic
C5	C4	doub	1.40Å	1.40Å	Aromatic
C4	C10	sing	1.46Å	1.40Å	Aromatic
C6	C5	sing	1.36Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.36Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.40Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C10	C9	doub	1.40Å	1.39Å	Aromatic
C9	N11	sing	1.38Å	1.37Å	Aromatic
C10	C13	sing	1.47Å	1.48Å	Aromatic
C12	N11	sing	1.37Å	1.36Å	Aromatic
C13	C12	sing	1.41Å	1.39Å	Aromatic
C12	C14	doub	1.39Å	1.39Å	Aromatic
C18	C13	doub	1.39Å	1.41Å	Aromatic
C16	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.51Å	1.51Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
N17	C16	doub	1.32Å	1.34Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C18	N17	sing	1.32Å	1.35Å	Aromatic
CL18	C18	sing	1.74Å	1.77Å
N11	HN11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C6	120.9°	119.7°
O1	C1	C2	118.8°	119.7°
C1	O1	HO1	109.5°	114.0°
C6	C1	C2	120.2°	120.7°
C1	C6	C5	119.6°	120.9°
C1	C6	H6	120.2°	119.6°
C1	C2	C3	120.3°	119.6°
C1	C2	H2	119.8°	120.2°
C3	C2	H2	119.8°	120.2°
C2	C3	C4	120.1°	119.3°
C2	C3	C7	118.3°	121.2°
C4	C3	C7	121.6°	119.5°
C3	C4	C5	119.2°	119.7°
C3	C4	C10	117.6°	118.7°
C3	C7	C8	119.9°	121.0°
C3	C7	H7	120.1°	119.5°
C5	C4	C10	123.1°	121.6°
C4	C5	C6	120.6°	119.9°
C4	C5	H5	119.7°	120.1°
C4	C10	C9	120.6°	119.2°
C4	C10	C13	132.4°	134.0°
C6	C5	H5	119.7°	120.1°
C5	C6	H6	120.2°	119.6°
C8	C7	H7	120.1°	119.5°
C7	C8	C9	119.0°	121.8°
C7	C8	H8	120.5°	119.1°
C9	C8	H8	120.5°	119.1°
C8	C9	C10	121.3°	119.8°
C8	C9	N11	132.1°	131.9°
C10	C9	N11	106.6°	108.3°
C9	C10	C13	107.0°	106.8°
C9	N11	C12	112.9°	110.3°
C9	N11	HN11	123.5°	124.8°
C10	C13	C12	106.2°	106.3°
C10	C13	C18	134.0°	134.6°
N11	C12	C13	107.3°	108.3°
N11	C12	C14	132.6°	133.6°
C12	N11	HN11	123.6°	124.8°
C13	C12	C14	120.1°	118.1°
C12	C13	C18	119.8°	119.1°
C12	C14	C16	118.4°	119.0°
C12	C14	C15	121.2°	120.5°
C13	C18	N17	118.0°	120.3°
C13	C18	CL18	126.4°	119.9°
C16	C14	C15	120.4°	120.5°
C14	C16	N17	120.5°	121.4°
C14	C16	H16	119.7°	119.3°
C14	C15	H15	109.5°	109.5°
C14	C15	H15A	109.5°	109.5°
C14	C15	H15B	109.5°	109.5°
H15	C15	H15A	109.5°	109.5°
H15	C15	H15B	109.4°	109.5°
H15A	C15	H15B	109.5°	109.4°
N17	C16	H16	119.8°	119.3°
C16	N17	C18	123.2°	122.1°
N17	C18	CL18	115.6°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C6	C2	179.8°	179.8°
O1	C1	C2	C3	179.7°	179.7°
O1	C1	C2	H2	0.3°	0.3°
O1	C1	C6	C5	179.9°	179.7°
O1	C1	C6	H6	0.0°	0.2°
C6	C1	O1	HO1	180.0°	90.0°
C6	C1	C2	C3	0.4°	0.0°
C6	C1	C2	H2	179.6°	179.9°
C1	C6	C5	C4	0.0°	0.1°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	180.0°	180.0°
C2	C1	O1	HO1	0.2°	89.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	C7	179.9°	179.9°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	H6	179.9°	180.0°
C2	C3	C4	C7	179.5°	179.9°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C4	C10	179.4°	180.0°
C2	C3	C7	C8	179.6°	180.0°
C2	C3	C7	H7	0.4°	0.1°
H2	C2	C3	C4	179.4°	179.9°
H2	C2	C3	C7	0.1°	0.0°
C3	C4	C5	C10	179.9°	180.0°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	H5	179.8°	180.0°
C4	C3	C7	C8	0.1°	0.1°
C4	C3	C7	H7	179.9°	180.0°
C3	C4	C10	C9	0.2°	0.1°
C3	C4	C10	C13	179.6°	180.0°
C7	C3	C4	C5	180.0°	180.0°
C7	C3	C4	C10	0.1°	0.1°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	0.1°	0.1°
C3	C7	C8	H8	179.9°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C5	C4	C10	C9	179.9°	179.9°
C5	C4	C10	C13	0.6°	0.0°
C10	C4	C5	C6	179.7°	180.0°
C10	C4	C5	H5	0.3°	0.0°
C4	C10	C9	C8	0.2°	0.1°
C4	C10	C9	C13	179.5°	179.9°
C4	C10	C9	N11	179.7°	179.9°
C4	C10	C13	C12	179.8°	179.8°
C4	C10	C13	C18	0.7°	0.0°
H5	C5	C6	H6	0.0°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.0°	0.1°
C7	C8	C9	N11	179.8°	180.0°
H7	C7	C8	C9	179.9°	180.0°
H7	C7	C8	H8	0.1°	0.0°
C8	C9	C10	N11	179.9°	180.0°
C8	C9	C10	C13	179.7°	179.9°
C8	C9	N11	C12	180.0°	180.0°
C8	C9	N11	HN11	0.1°	0.1°
H8	C8	C9	C10	180.0°	179.9°
H8	C8	C9	N11	0.2°	0.0°
C10	C9	N11	C12	0.1°	0.0°
C9	C10	C13	C12	0.4°	0.1°
C9	C10	C13	C18	179.9°	179.9°
C10	C9	N11	HN11	179.9°	180.0°
N11	C9	C10	C13	0.2°	0.0°
C9	N11	C12	HN11	180.0°	179.9°
C9	N11	C12	C13	0.4°	0.1°
C9	N11	C12	C14	179.9°	180.0°
C10	C13	C12	N11	0.5°	0.1°
C10	C13	C12	C18	179.6°	179.9°
C10	C13	C12	C14	179.7°	180.0°
C10	C13	C18	N17	179.8°	179.8°
C10	C13	C18	CL18	0.8°	0.0°
N11	C12	C13	C14	179.8°	179.9°
N11	C12	C13	C18	179.9°	180.0°
N11	C12	C14	C16	179.5°	180.0°
N11	C12	C14	C15	0.0°	0.0°
C13	C12	C14	C16	0.2°	0.1°
C13	C12	C14	C15	179.8°	179.9°
C12	C13	C18	N17	0.3°	0.0°
C12	C13	C18	CL18	179.7°	179.9°
C13	C12	N11	HN11	179.6°	180.0°
C14	C12	C13	C18	0.1°	0.1°
C12	C14	C16	C15	179.6°	180.0°
C12	C14	C15	H15	89.8°	90.0°
C12	C14	C15	H15A	150.2°	150.0°
C12	C14	C15	H15B	30.2°	30.0°
C12	C14	C16	N17	0.4°	0.0°
C12	C14	C16	H16	179.6°	180.0°
C14	C12	N11	HN11	0.1°	0.0°
C13	C18	N17	C16	0.1°	0.1°
C13	C18	N17	CL18	179.5°	179.9°
C16	C14	C15	H15	89.8°	90.0°
C16	C14	C15	H15A	30.2°	30.1°
C16	C14	C15	H15B	150.2°	150.0°
C14	C16	N17	H16	180.0°	180.0°
C14	C16	N17	C18	0.2°	0.1°
C14	C15	H15	H15A	120.0°	120.0°
C14	C15	H15	H15B	120.0°	120.0°
C14	C15	H15A	H15B	120.0°	120.0°
C15	C14	C16	N17	179.9°	180.0°
C15	C14	C16	H16	0.0°	0.1°
H15	C15	H15A	H15B	120.0°	120.0°
C16	N17	C18	CL18	179.6°	180.0°
H16	C16	N17	C18	179.8°	179.9°

Definition date:	2010-09-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OWL