77L

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O15	C6	sing	1.36Å	1.37Å
C19	N17	sing	1.46Å	1.47Å
C19	C20	sing	1.53Å	1.55Å
O14	C1	sing	1.36Å	1.35Å
N17	C16	sing	1.35Å	1.29Å
C6	C1	doub	1.39Å	1.41Å	Aromatic
C6	C5	sing	1.40Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.37Å	Aromatic
C16	C5	sing	1.48Å	1.48Å
C16	O18	doub	1.22Å	1.24Å
C5	C4	doub	1.40Å	1.41Å	Aromatic
C2	C3	doub	1.40Å	1.42Å	Aromatic
C4	C3	sing	1.39Å	1.36Å	Aromatic
C20	O21	sing	1.43Å	1.45Å
C3	C7	sing	1.48Å	1.47Å
C8	C7	doub	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.36Å	Aromatic
C7	C12	sing	1.39Å	1.37Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C10	F13	sing	1.35Å	1.34Å
C4	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
N17	H5	sing	0.97Å	1.00Å
C19	H6	sing	1.09Å	1.10Å
C19	H7	sing	1.09Å	1.10Å
O21	H8	sing	0.97Å	0.95Å
O15	H9	sing	0.97Å	0.95Å
O14	H10	sing	0.97Å	0.95Å
C2	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	C6	C1	117.7°	120.0°
O15	C6	C5	122.1°	120.1°
C6	O15	H9	109.5°	114.0°
N17	C19	C20	112.1°	109.4°
C19	N17	C16	125.1°	120.0°
C19	N17	H5	117.4°	120.0°
N17	C19	H6	108.8°	109.5°
N17	C19	H7	108.8°	109.5°
C19	C20	O21	110.1°	109.5°
C19	C20	H3	109.3°	109.4°
C19	C20	H4	109.3°	109.4°
C20	C19	H6	108.8°	109.4°
C20	C19	H7	108.8°	109.4°
O14	C1	C6	116.8°	120.0°
O14	C1	C2	123.2°	119.9°
C1	O14	H10	109.5°	114.0°
N17	C16	C5	119.6°	120.0°
N17	C16	O18	120.8°	120.0°
C16	N17	H5	117.4°	120.0°
C1	C6	C5	120.1°	119.9°
C6	C1	C2	119.9°	120.1°
C6	C5	C16	124.7°	120.1°
C6	C5	C4	117.2°	119.8°
C1	C2	C3	122.3°	120.2°
C1	C2	H11	118.8°	119.9°
C5	C16	O18	119.3°	120.0°
C16	C5	C4	118.1°	120.1°
C5	C4	C3	124.8°	119.8°
C5	C4	H1	117.6°	120.1°
C2	C3	C4	115.4°	120.1°
C2	C3	C7	119.2°	120.0°
C3	C2	H11	118.9°	119.9°
C4	C3	C7	125.4°	119.9°
C3	C4	H1	117.6°	120.1°
O21	C20	H3	109.3°	109.6°
O21	C20	H4	109.3°	109.5°
C20	O21	H8	109.5°	114.0°
C3	C7	C8	120.5°	120.1°
C3	C7	C12	119.1°	120.1°
C7	C8	C9	122.0°	119.9°
C8	C7	C12	120.3°	119.8°
C7	C8	H2	119.0°	120.0°
C8	C9	C10	118.1°	120.1°
C9	C8	H2	119.0°	120.1°
C8	C9	H14	121.0°	120.0°
C7	C12	C11	119.2°	119.9°
C7	C12	H12	120.4°	120.0°
C9	C10	C11	121.2°	120.2°
C9	C10	F13	120.2°	119.9°
C10	C9	H14	121.0°	119.9°
C12	C11	C10	119.1°	120.1°
C11	C12	H12	120.4°	120.1°
C12	C11	H13	120.5°	119.9°
C11	C10	F13	118.6°	119.9°
C10	C11	H13	120.5°	120.0°
H3	C20	H4	109.5°	109.4°
H6	C19	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	C6	C1	O14	4.0°	0.0°
O15	C6	C1	C5	177.2°	180.0°
O15	C6	C1	C2	173.5°	180.0°
O15	C6	C5	C16	5.4°	0.0°
O15	C6	C5	C4	172.3°	179.9°
N17	C19	C20	H6	120.4°	120.0°
N17	C19	C20	H7	120.4°	120.0°
C19	N17	C16	H5	180.0°	179.9°
C19	N17	C16	C5	172.1°	180.0°
C19	N17	C16	O18	0.5°	0.1°
N17	C19	C20	O21	63.7°	65.0°
N17	C19	C20	H3	176.2°	174.9°
N17	C19	C20	H4	56.4°	55.0°
N17	C19	H6	H7	118.8°	120.1°
C20	C19	N17	C16	79.7°	180.0°
C19	C20	O21	H3	120.1°	120.0°
C19	C20	O21	H4	120.1°	120.0°
C19	C20	H3	H4	119.7°	119.9°
C20	C19	N17	H5	100.4°	0.0°
C20	C19	H6	H7	118.8°	119.9°
C19	C20	O21	H8	180.0°	180.0°
O14	C1	C6	C2	177.4°	180.0°
O14	C1	C6	C5	178.8°	180.0°
O14	C1	C2	C3	179.8°	180.0°
O14	C1	C2	H11	0.2°	0.0°
N17	C16	C5	C6	7.0°	180.0°
N17	C16	C5	O18	172.7°	180.0°
N17	C16	C5	C4	175.3°	0.1°
C16	N17	C19	H6	159.9°	60.1°
C16	N17	C19	H7	40.7°	60.0°
C1	C6	C5	C16	177.5°	180.0°
C1	C6	C5	C4	4.8°	0.0°
C6	C1	C2	C3	2.9°	0.1°
C1	C6	O15	H9	180.0°	90.0°
C6	C1	O14	H10	180.0°	90.0°
C6	C1	C2	H11	177.1°	180.0°
C5	C6	C1	C2	3.7°	0.0°
C6	C5	C16	C4	177.7°	180.0°
C6	C5	C16	O18	179.7°	0.0°
C6	C5	C4	C3	5.5°	0.0°
C6	C5	C4	H1	174.5°	179.8°
C5	C6	O15	H9	2.9°	90.0°
C1	C2	C3	H11	180.0°	180.0°
C1	C2	C3	C4	3.2°	0.0°
C1	C2	C3	C7	177.3°	179.8°
C2	C1	O14	H10	2.6°	90.0°
C16	C5	C4	C3	176.6°	180.0°
C16	C5	C4	H1	3.4°	0.2°
C5	C16	N17	H5	7.9°	0.0°
O18	C16	C5	C4	2.6°	180.0°
O18	C16	N17	H5	179.5°	180.0°
C5	C4	C3	C2	4.6°	0.0°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C7	176.0°	179.8°
C2	C3	C4	C7	179.4°	179.8°
C2	C3	C7	C8	34.8°	179.5°
C2	C3	C7	C12	148.2°	0.2°
C2	C3	C4	H1	175.4°	179.8°
C4	C3	C7	C8	144.6°	0.3°
C4	C3	C7	C12	32.4°	180.0°
C4	C3	C2	H11	176.8°	180.0°
O21	C20	H3	H4	119.7°	120.0°
O21	C20	C19	H6	56.7°	175.0°
O21	C20	C19	H7	175.9°	55.0°
C3	C7	C8	C12	177.0°	179.7°
C3	C7	C8	C9	179.0°	179.7°
C3	C7	C12	C11	178.5°	179.6°
C7	C3	C4	H1	4.0°	0.0°
C3	C7	C8	H2	1.0°	0.2°
C7	C3	C2	H11	2.7°	0.2°
C3	C7	C12	H12	1.5°	0.3°
C7	C8	C9	H2	180.0°	179.9°
C7	C8	C9	C10	4.7°	0.0°
C8	C7	C12	C11	1.5°	0.1°
C8	C7	C12	H12	178.6°	180.0°
C7	C8	C9	H14	175.4°	180.0°
C9	C8	C7	C12	4.0°	0.0°
C8	C9	C10	H14	180.0°	180.0°
C8	C9	C10	C11	3.0°	0.0°
C8	C9	C10	F13	179.9°	179.9°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.1°	0.1°
C12	C7	C8	H2	176.0°	179.9°
C7	C12	C11	H13	179.8°	180.0°
C9	C10	C11	C12	0.6°	0.1°
C9	C10	C11	F13	176.9°	179.9°
C10	C9	C8	H2	175.3°	179.9°
C9	C10	C11	H13	179.4°	180.0°
C12	C11	C10	H13	180.0°	179.9°
C12	C11	C10	F13	177.6°	180.0°
C10	C11	C12	H12	179.8°	180.0°
C11	C10	C9	H14	177.1°	180.0°
F13	C10	C11	H13	2.4°	0.1°
F13	C10	C9	H14	0.2°	0.1°
H2	C8	C9	H14	4.7°	0.1°
H3	C20	C19	H6	63.4°	54.9°
H3	C20	C19	H7	55.8°	65.1°
H3	C20	O21	H8	59.9°	60.0°
H4	C20	C19	H6	176.8°	65.0°
H4	C20	C19	H7	64.0°	175.0°
H4	C20	O21	H8	59.9°	60.0°
H5	N17	C19	H6	20.0°	120.0°
H5	N17	C19	H7	139.3°	119.9°
H12	C12	C11	H13	0.2°	0.0°

Release date:	2017-08-30
Definition date:	2016-09-08
Last modified:	2017-08-25
Release status:	REL
Processing site:	RCSB
Derived from:	5P98