F91

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	sing	1.36Å	1.37Å
C6	C1	doub	1.39Å	1.40Å	Aromatic
C1	C13	sing	1.39Å	1.40Å	Aromatic
C3	O2	sing	1.43Å	1.43Å
C3	C4	sing	1.54Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	O5	sing	1.43Å	1.43Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
O5	C6	sing	1.36Å	1.37Å
C6	C7	sing	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C13	C9	doub	1.39Å	1.40Å	Aromatic
C9	N10	sing	1.40Å	1.39Å
N10	C11	sing	1.46Å	1.44Å
N10	HN10	sing	0.97Å	1.00Å
C12	C11	sing	1.51Å	1.50Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C14	C12	doub	1.39Å	1.40Å	Aromatic
C12	C18	sing	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C14	sing	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	N16	doub	1.32Å	1.35Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
N16	C17	sing	1.32Å	1.35Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C6	122.0°	120.8°
O2	C1	C13	117.8°	119.3°
C1	O2	C3	113.4°	116.7°
C6	C1	C13	120.2°	119.9°
C1	C6	O5	122.2°	120.7°
C1	C6	C7	119.7°	119.9°
C1	C13	C9	120.2°	120.0°
C1	C13	H13	119.9°	120.0°
O2	C3	C4	109.9°	108.3°
O2	C3	H3	109.3°	109.7°
O2	C3	H3A	109.3°	109.7°
C4	C3	H3	109.3°	109.7°
C4	C3	H3A	109.3°	109.7°
C3	C4	O5	111.4°	108.2°
C3	C4	H4	108.8°	109.7°
C3	C4	H4A	108.8°	109.7°
H3	C3	H3A	109.6°	109.7°
O5	C4	H4	108.8°	109.7°
O5	C4	H4A	108.8°	109.7°
C4	O5	C6	114.6°	116.7°
H4	C4	H4A	110.1°	109.7°
O5	C6	C7	118.1°	119.3°
C6	C7	C8	120.7°	120.2°
C6	C7	H7	119.6°	119.9°
C8	C7	H7	119.6°	119.9°
C7	C8	C9	119.6°	120.0°
C7	C8	H8	120.2°	119.9°
C9	C8	H8	120.2°	120.0°
C8	C9	C13	119.5°	120.0°
C8	C9	N10	121.2°	120.0°
C13	C9	N10	119.3°	120.0°
C9	C13	H13	119.9°	120.0°
C9	N10	C11	120.7°	120.0°
C9	N10	HN10	105.9°	120.0°
C11	N10	HN10	105.9°	120.0°
N10	C11	C12	113.3°	109.5°
N10	C11	H11	108.2°	109.5°
N10	C11	H11A	108.2°	109.5°
C12	C11	H11	108.2°	109.5°
C12	C11	H11A	108.2°	109.4°
C11	C12	C14	123.9°	120.8°
C11	C12	C18	118.2°	120.8°
H11	C11	H11A	110.7°	109.5°
C14	C12	C18	117.8°	118.4°
C12	C14	C15	116.8°	119.2°
C12	C14	H14	121.6°	120.4°
C12	C18	C17	120.6°	119.1°
C12	C18	H18	119.7°	120.5°
C15	C14	H14	121.6°	120.4°
C14	C15	N16	126.4°	120.8°
C14	C15	H15	116.8°	119.6°
N16	C15	H15	116.8°	119.6°
C15	N16	C17	115.7°	121.7°
N16	C17	C18	122.7°	120.8°
N16	C17	H17	118.7°	119.5°
C18	C17	H17	118.6°	119.7°
C17	C18	H18	119.7°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C6	C13	178.9°	179.8°
C1	O2	C3	C4	47.7°	46.2°
C1	O2	C3	H3	167.7°	165.9°
C1	O2	C3	H3A	72.3°	73.5°
O2	C1	C6	O5	0.1°	0.6°
O2	C1	C6	C7	179.6°	179.7°
O2	C1	C13	C9	178.4°	179.3°
O2	C1	C13	H13	1.6°	0.2°
C6	C1	O2	C3	19.8°	17.3°
C1	C6	O5	C4	11.2°	17.5°
C1	C6	O5	C7	179.7°	179.7°
C1	C6	C7	C8	0.8°	0.2°
C1	C6	C7	H7	179.2°	179.8°
C6	C1	C13	C9	2.7°	0.5°
C6	C1	C13	H13	177.3°	179.9°
C13	C1	O2	C3	161.3°	162.9°
C13	C1	C6	O5	178.8°	179.7°
C13	C1	C6	C7	1.5°	0.0°
C1	C13	C9	C8	3.1°	0.7°
C1	C13	C9	H13	180.0°	179.5°
C1	C13	C9	N10	176.6°	179.9°
O2	C3	C4	H3	120.0°	119.7°
O2	C3	C4	H3A	120.0°	119.7°
O2	C3	H3	H3A	119.8°	120.6°
O2	C3	C4	O5	59.2°	59.8°
O2	C3	C4	H4	60.8°	59.9°
O2	C3	C4	H4A	179.1°	179.5°
C4	C3	H3	H3A	119.8°	120.6°
C3	C4	O5	H4	120.0°	119.7°
C3	C4	O5	H4A	120.0°	119.7°
C3	C4	H4	H4A	119.2°	120.6°
C3	C4	O5	C6	39.9°	46.4°
H3	C3	C4	O5	179.2°	179.5°
H3	C3	C4	H4	59.2°	59.8°
H3	C3	C4	H4A	60.8°	60.8°
H3A	C3	C4	O5	60.8°	60.0°
H3A	C3	C4	H4	179.1°	179.6°
H3A	C3	C4	H4A	59.1°	59.7°
O5	C4	H4	H4A	119.2°	120.6°
C4	O5	C6	C7	169.1°	162.8°
H4	C4	O5	C6	80.1°	73.3°
H4A	C4	O5	C6	159.8°	166.1°
O5	C6	C7	C8	179.5°	179.9°
O5	C6	C7	H7	0.5°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	1.2°	0.0°
C6	C7	C8	H8	178.8°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C13	2.3°	0.4°
C7	C8	C9	N10	177.4°	179.9°
H7	C7	C8	C9	178.8°	180.0°
H7	C7	C8	H8	1.1°	0.0°
C8	C9	C13	N10	179.7°	179.5°
C8	C9	N10	C11	8.1°	0.0°
C8	C9	N10	HN10	128.1°	180.0°
C8	C9	C13	H13	176.9°	179.9°
H8	C8	C9	C13	177.7°	179.6°
H8	C8	C9	N10	2.6°	0.1°
C13	C9	N10	C11	171.6°	179.5°
C13	C9	N10	HN10	51.6°	0.6°
C9	N10	C11	HN10	120.0°	179.9°
C9	N10	C11	C12	81.0°	180.0°
C9	N10	C11	H11	159.0°	60.0°
C9	N10	C11	H11A	39.0°	60.0°
N10	C9	C13	H13	3.4°	0.4°
N10	C11	C12	H11	120.0°	120.0°
N10	C11	C12	H11A	120.0°	120.0°
N10	C11	H11	H11A	118.4°	120.0°
N10	C11	C12	C14	20.1°	89.7°
N10	C11	C12	C18	160.8°	90.0°
HN10	N10	C11	C12	39.0°	0.1°
HN10	N10	C11	H11	81.0°	119.9°
HN10	N10	C11	H11A	159.0°	120.0°
C12	C11	H11	H11A	118.4°	120.0°
C11	C12	C14	C18	179.1°	179.7°
C11	C12	C14	C15	179.3°	180.0°
C11	C12	C14	H14	0.7°	0.0°
C11	C12	C18	C17	179.3°	179.7°
C11	C12	C18	H18	0.8°	0.0°
H11	C11	C12	C14	99.9°	150.3°
H11	C11	C12	C18	79.2°	30.0°
H11A	C11	C12	C14	140.1°	30.2°
H11A	C11	C12	C18	40.8°	150.0°
C12	C14	C15	H14	180.0°	179.9°
C12	C14	C15	N16	0.5°	0.1°
C12	C14	C15	H15	179.5°	180.0°
C14	C12	C18	C17	0.1°	0.6°
C14	C12	C18	H18	179.9°	179.8°
C18	C12	C14	C15	0.2°	0.3°
C18	C12	C14	H14	179.8°	179.7°
C12	C18	C17	N16	0.2°	0.6°
C12	C18	C17	H18	180.0°	179.6°
C12	C18	C17	H17	179.8°	179.7°
C14	C15	N16	H15	180.0°	180.0°
C14	C15	N16	C17	0.7°	0.1°
H14	C14	C15	N16	179.5°	180.0°
H14	C14	C15	H15	0.5°	0.0°
C15	N16	C17	C18	0.5°	0.3°
C15	N16	C17	H17	179.5°	180.0°
H15	C15	N16	C17	179.3°	180.0°
N16	C17	C18	H17	180.0°	179.7°
N16	C17	C18	H18	179.8°	179.8°
H17	C17	C18	H18	0.2°	0.0°

Definition date:	2010-11-05
Last modified:	2011-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	3PI0