3UG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C17	sing	1.53Å	1.53Å
C18	C19	sing	1.53Å	1.53Å
C17	C16	sing	1.53Å	1.53Å
C19	N20	sing	1.47Å	1.48Å
C16	C15	sing	1.53Å	1.52Å
N20	C15	sing	1.47Å	1.46Å
N20	C9	sing	1.40Å	1.48Å
F12	C7	sing	1.35Å	1.37Å
C9	C7	doub	1.39Å	1.42Å	Aromatic
C9	C10	sing	1.39Å	1.38Å	Aromatic
C7	C6	sing	1.39Å	1.41Å	Aromatic
F14	C10	sing	1.35Å	1.32Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C6	F8	sing	1.35Å	1.34Å
C6	C5	doub	1.38Å	1.36Å	Aromatic
C11	C5	sing	1.39Å	1.38Å	Aromatic
C11	F13	sing	1.35Å	1.37Å
C5	S1	sing	1.76Å	1.81Å
N4	S1	sing	1.66Å	1.72Å
S1	O2	doub	1.42Å	1.50Å
S1	O3	doub	1.42Å	1.53Å
N4	H1	sing	0.97Å	1.00Å
N4	H2	sing	0.97Å	1.00Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C19	H5	sing	1.09Å	1.10Å
C19	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C17	H9	sing	1.09Å	1.10Å
C17	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C18	C19	113.8°	109.2°
C18	C17	C16	116.0°	109.2°
C17	C18	H7	108.4°	109.5°
C17	C18	H8	108.3°	109.5°
C18	C17	H9	107.8°	109.5°
C18	C17	H10	107.9°	109.5°
C18	C19	N20	110.5°	109.5°
C18	C19	H5	109.2°	109.4°
C18	C19	H6	109.2°	109.5°
C19	C18	H7	108.4°	109.5°
C19	C18	H8	108.4°	109.5°
C17	C16	C15	108.6°	109.3°
C16	C17	H9	107.8°	109.6°
C16	C17	H10	107.8°	109.5°
C17	C16	H11	109.7°	109.5°
C17	C16	H12	109.7°	109.5°
C19	N20	C15	116.6°	111.2°
C19	N20	C9	119.7°	111.0°
N20	C19	H5	109.2°	109.5°
N20	C19	H6	109.2°	109.5°
C16	C15	N20	108.3°	109.5°
C16	C15	H3	109.8°	109.4°
C16	C15	H4	109.7°	109.5°
C15	C16	H11	109.7°	109.5°
C15	C16	H12	109.7°	109.5°
C15	N20	C9	115.9°	111.0°
N20	C15	H3	109.7°	109.5°
N20	C15	H4	109.8°	109.5°
N20	C9	C7	119.8°	120.0°
N20	C9	C10	125.7°	120.0°
F12	C7	C9	120.5°	120.1°
F12	C7	C6	117.0°	120.0°
C7	C9	C10	114.1°	119.9°
C9	C7	C6	122.5°	119.9°
C9	C10	F14	122.8°	120.0°
C9	C10	C11	123.8°	119.9°
C7	C6	F8	116.1°	120.0°
C7	C6	C5	120.5°	120.1°
F14	C10	C11	113.4°	120.0°
C10	C11	C5	120.3°	120.0°
C10	C11	F13	115.1°	120.0°
F8	C6	C5	123.3°	119.9°
C6	C5	C11	118.9°	120.1°
C6	C5	S1	119.8°	120.0°
C5	C11	F13	124.5°	120.0°
C11	C5	S1	121.3°	119.9°
C5	S1	N4	109.2°	107.2°
C5	S1	O2	104.5°	106.4°
C5	S1	O3	106.9°	106.4°
N4	S1	O2	105.4°	106.4°
N4	S1	O3	111.6°	106.4°
S1	N4	H1	109.5°	120.0°
S1	N4	H2	109.5°	120.0°
O2	S1	O3	118.8°	123.2°
H1	N4	H2	109.5°	120.0°
H3	C15	H4	109.5°	109.4°
H5	C19	H6	109.4°	109.5°
H7	C18	H8	109.5°	109.6°
H9	C17	H10	109.5°	109.5°
H11	C16	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C18	C19	H7	120.7°	119.8°
C17	C18	C19	H8	120.6°	120.0°
C18	C17	C16	H9	121.0°	119.9°
C18	C17	C16	H10	121.0°	119.9°
C17	C18	C19	N20	39.1°	59.2°
C18	C17	C16	C15	7.5°	57.6°
C17	C18	C19	H5	159.3°	179.2°
C17	C18	C19	H6	81.0°	60.9°
C17	C18	H7	H8	118.0°	120.2°
C18	C17	H9	H10	117.1°	120.1°
C18	C17	C16	H11	112.4°	177.6°
C18	C17	C16	H12	127.4°	62.3°
C19	C18	C17	C16	41.9°	57.6°
C18	C19	N20	H5	120.2°	119.9°
C18	C19	N20	H6	120.2°	120.0°
C18	C19	N20	C15	12.9°	61.8°
C18	C19	N20	C9	160.8°	174.2°
C18	C19	H5	H6	119.5°	120.0°
C19	C18	H7	H8	118.0°	120.1°
C19	C18	C17	H9	79.1°	177.6°
C19	C18	C17	H10	162.8°	62.3°
C17	C16	C15	H11	119.9°	120.0°
C17	C16	C15	H12	119.8°	119.9°
C17	C16	C15	N20	58.3°	59.2°
C17	C16	C15	H3	178.1°	60.9°
C17	C16	C15	H4	61.6°	179.2°
C16	C17	C18	H7	78.8°	62.2°
C16	C17	C18	H8	162.5°	177.6°
C16	C17	H9	H10	117.0°	120.2°
C17	C16	H11	H12	120.4°	120.1°
C19	N20	C15	C16	64.1°	61.8°
C19	N20	C15	C9	149.2°	124.1°
C19	N20	C9	C7	46.0°	115.8°
C19	N20	C9	C10	141.6°	65.0°
C19	N20	C15	H3	176.1°	58.2°
C19	N20	C15	H4	55.7°	178.2°
N20	C19	H5	H6	119.5°	120.0°
N20	C19	C18	H7	81.5°	60.7°
N20	C19	C18	H8	159.8°	179.1°
C16	C15	N20	H3	119.8°	120.0°
C16	C15	N20	H4	119.8°	120.0°
C16	C15	N20	C9	146.7°	174.2°
C16	C15	H3	H4	120.5°	119.9°
C15	C16	C17	H9	128.4°	177.6°
C15	C16	C17	H10	113.5°	62.3°
C15	C16	H11	H12	120.4°	120.1°
C15	N20	C9	C7	165.8°	120.0°
C15	N20	C9	C10	6.6°	59.2°
N20	C15	H3	H4	120.5°	120.0°
C15	N20	C19	H5	107.3°	178.3°
C15	N20	C19	H6	133.1°	58.2°
N20	C15	C16	H11	61.6°	179.2°
N20	C15	C16	H12	178.1°	60.8°
N20	C9	C7	F12	5.5°	0.0°
N20	C9	C7	C10	173.2°	179.2°
N20	C9	C7	C6	176.0°	180.0°
N20	C9	C10	F14	6.3°	0.2°
N20	C9	C10	C11	173.2°	179.8°
C9	N20	C15	H3	26.9°	65.8°
C9	N20	C15	H4	93.5°	54.1°
C9	N20	C19	H5	40.7°	54.2°
C9	N20	C19	H6	79.0°	65.8°
F12	C7	C9	C6	178.5°	180.0°
F12	C7	C9	C10	178.7°	179.2°
F12	C7	C6	F8	2.4°	0.0°
F12	C7	C6	C5	178.1°	179.5°
C7	C9	C10	F14	179.1°	179.4°
C7	C9	C10	C11	0.4°	0.5°
C9	C7	C6	F8	179.1°	180.0°
C9	C7	C6	C5	3.4°	0.5°
C10	C9	C7	C6	2.8°	0.8°
C9	C10	F14	C11	179.6°	179.9°
C9	C10	C11	C5	1.4°	0.0°
C9	C10	C11	F13	177.4°	179.8°
C7	C6	F8	C5	175.5°	179.5°
C7	C6	C5	C11	1.5°	0.0°
C7	C6	C5	S1	175.6°	179.9°
F14	C10	C11	C5	179.1°	180.0°
F14	C10	C11	F13	3.1°	0.3°
C10	C11	C5	C6	0.8°	0.3°
C10	C11	C5	F13	175.6°	179.7°
C10	C11	C5	S1	177.9°	179.8°
F8	C6	C5	C11	176.8°	179.5°
F8	C6	C5	S1	0.3°	0.4°
C6	C5	C11	S1	177.0°	179.9°
C6	C5	C11	F13	176.4°	179.9°
C6	C5	S1	N4	53.2°	90.1°
C6	C5	S1	O2	59.2°	23.4°
C6	C5	S1	O3	174.1°	156.4°
C11	C5	S1	N4	129.8°	90.0°
C11	C5	S1	O2	117.9°	156.4°
C11	C5	S1	O3	8.9°	23.5°
F13	C11	C5	S1	6.5°	0.1°
C5	S1	N4	O2	111.8°	113.5°
C5	S1	N4	O3	118.0°	113.5°
C5	S1	O2	O3	119.0°	123.0°
C5	S1	N4	H1	180.0°	0.0°
C5	S1	N4	H2	60.0°	180.0°
N4	S1	O2	O3	125.9°	123.0°
S1	N4	H1	H2	120.0°	180.0°
O2	S1	N4	H1	68.2°	113.5°
O2	S1	N4	H2	171.8°	66.5°
O3	S1	N4	H1	62.0°	113.6°
O3	S1	N4	H2	58.0°	66.5°
H3	C15	C16	H11	58.2°	59.1°
H3	C15	C16	H12	62.1°	179.2°
H4	C15	C16	H11	178.6°	60.8°
H4	C15	C16	H12	58.3°	59.3°
H5	C19	C18	H7	38.7°	59.3°
H5	C19	C18	H8	80.1°	60.9°
H6	C19	C18	H7	158.3°	179.3°
H6	C19	C18	H8	39.6°	59.1°
H7	C18	C17	H9	160.2°	57.7°
H7	C18	C17	H10	42.1°	177.8°
H8	C18	C17	H9	41.6°	62.5°
H8	C18	C17	H10	76.6°	57.6°
H9	C17	C16	H11	8.6°	62.5°
H9	C17	C16	H12	111.7°	57.6°
H10	C17	C16	H11	126.7°	57.7°
H10	C17	C16	H12	6.4°	177.8°

Release date:	2015-07-01
Definition date:	2014-11-03
Last modified:	2015-06-26
Release status:	REL
Processing site:	EBI
Derived from:	4WUQ