LX4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.52Å
C1	C	sing	1.54Å	1.53Å
C2	C3	sing	1.54Å	1.53Å
C	C4	sing	1.55Å	1.54Å
C4	C3	sing	1.55Å	1.51Å
C3	C5	sing	1.51Å	1.50Å
C5	O	doub	1.21Å	1.23Å
C5	N	sing	1.35Å	1.44Å
C6	C7	sing	1.53Å	1.52Å
C6	N	sing	1.48Å	1.49Å
C7	N1	sing	1.46Å	1.45Å
N	C9	sing	1.47Å	1.46Å
N1	C8	sing	1.33Å	1.38Å
C9	C8	sing	1.50Å	1.53Å
C8	O1	doub	1.21Å	1.25Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C	106.1°	106.6°
C1	C2	C3	105.7°	106.6°
C2	C1	H10	110.3°	110.1°
C2	C1	H11	110.3°	110.0°
C1	C2	H12	110.4°	110.0°
C1	C2	H13	110.4°	110.1°
C1	C	C4	107.8°	104.2°
C1	C	H8	109.9°	110.5°
C1	C	H9	109.9°	110.6°
C	C1	H10	110.3°	110.0°
C	C1	H11	110.3°	110.0°
C2	C3	C4	105.6°	104.2°
C2	C3	C5	109.6°	110.5°
C3	C2	H12	110.4°	110.0°
C3	C2	H13	110.4°	110.0°
C2	C3	H14	111.7°	110.5°
C	C4	C3	103.3°	102.8°
C	C4	H2	111.0°	110.8°
C	C4	H3	111.0°	110.9°
C4	C	H8	109.9°	110.5°
C4	C	H9	109.9°	110.5°
C4	C3	C5	105.4°	110.5°
C3	C4	H2	111.0°	110.8°
C3	C4	H3	111.0°	110.8°
C4	C3	H14	112.0°	110.5°
C3	C5	O	120.1°	120.0°
C3	C5	N	120.2°	120.0°
C5	C3	H14	112.2°	110.6°
O	C5	N	119.6°	120.0°
C5	N	C6	124.7°	121.4°
C5	N	C9	120.9°	121.6°
C7	C6	N	108.2°	108.0°
C6	C7	N1	108.3°	110.8°
C7	C6	H4	109.8°	109.6°
C7	C6	H5	109.8°	109.7°
C6	C7	H6	109.8°	109.2°
C6	C7	H7	109.8°	109.3°
C6	N	C9	114.4°	117.0°
N	C6	H4	109.8°	109.6°
N	C6	H5	109.8°	110.1°
C7	N1	C8	122.3°	124.6°
C7	N1	H1	118.9°	117.7°
N1	C7	H6	109.8°	109.2°
N1	C7	H7	109.8°	109.2°
N	C9	C8	115.1°	108.9°
N	C9	H15	108.1°	109.6°
N	C9	H16	108.0°	109.6°
N1	C8	C9	119.5°	123.0°
N1	C8	O1	121.3°	118.4°
C8	N1	H1	118.8°	117.7°
C9	C8	O1	119.2°	118.5°
C8	C9	H15	108.1°	109.8°
C8	C9	H16	108.1°	109.3°
H2	C4	H3	109.5°	110.6°
H4	C6	H5	109.5°	109.7°
H6	C7	H7	109.4°	109.2°
H8	C	H9	109.5°	110.5°
H10	C1	H11	109.4°	110.1°
H12	C2	H13	109.5°	110.1°
H15	C9	H16	109.4°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C	H10	119.5°	119.3°
C2	C1	C	H11	119.5°	119.2°
C1	C2	C3	H12	119.4°	119.2°
C1	C2	C3	H13	119.4°	119.3°
C2	C1	C	C4	5.5°	23.6°
C1	C2	C3	C4	31.2°	23.6°
C1	C2	C3	C5	81.9°	142.3°
C2	C1	C	H8	114.2°	95.1°
C2	C1	C	H9	125.3°	142.3°
C2	C1	H10	H11	121.6°	121.4°
C1	C2	H12	H13	121.7°	121.5°
C1	C2	C3	H14	153.1°	95.0°
C	C1	C2	C3	15.4°	0.0°
C1	C	C4	H8	119.7°	118.7°
C1	C	C4	H9	119.7°	118.7°
C1	C	C4	C3	24.4°	37.9°
C1	C	C4	H2	143.4°	80.4°
C1	C	C4	H3	94.6°	156.4°
C1	C	H8	H9	120.8°	122.7°
C	C1	H10	H11	121.6°	121.4°
C	C1	C2	H12	104.0°	119.3°
C	C1	C2	H13	134.8°	119.3°
C2	C3	C4	C	33.8°	38.0°
C2	C3	C4	C5	116.0°	118.7°
C2	C3	C4	H14	121.7°	118.7°
C2	C3	C5	H14	124.7°	122.6°
C2	C3	C5	O	17.1°	114.8°
C2	C3	C5	N	165.4°	65.3°
C2	C3	C4	H2	152.9°	80.4°
C2	C3	C4	H3	85.2°	156.5°
C3	C2	C1	H10	104.1°	119.3°
C3	C2	C1	H11	134.9°	119.3°
C3	C2	H12	H13	121.7°	121.4°
C	C4	C3	H2	119.0°	118.3°
C	C4	C3	H3	119.0°	118.5°
C	C4	C3	C5	82.2°	156.6°
C	C4	H2	H3	122.9°	123.4°
C4	C	H8	H9	120.8°	122.6°
C4	C	C1	H10	125.0°	142.9°
C4	C	C1	H11	113.9°	95.6°
C	C4	C3	H14	155.6°	80.7°
C4	C3	C5	H14	122.1°	122.6°
C4	C3	C5	O	96.1°	0.0°
C4	C3	C5	N	81.4°	180.0°
C3	C4	H2	H3	122.8°	123.2°
C3	C4	C	H8	95.4°	80.8°
C3	C4	C	H9	144.1°	156.7°
C4	C3	C2	H12	88.3°	142.9°
C4	C3	C2	H13	150.6°	95.7°
C3	C5	O	N	177.5°	180.0°
C3	C5	N	C6	8.5°	180.0°
C3	C5	N	C9	169.6°	0.6°
C5	C3	C4	H2	36.8°	38.3°
C5	C3	C4	H3	158.8°	84.9°
C5	C3	C2	H12	158.6°	98.5°
C5	C3	C2	H13	37.5°	23.0°
O	C5	N	C6	174.0°	0.0°
O	C5	N	C9	7.9°	179.5°
O	C5	C3	H14	141.8°	122.6°
C5	N	C6	C7	119.7°	118.5°
C5	N	C6	C9	178.2°	179.5°
C5	N	C9	C8	153.8°	137.4°
C5	N	C6	H4	120.5°	0.9°
C5	N	C6	H5	0.1°	121.7°
N	C5	C3	H14	40.7°	57.4°
C5	N	C9	H15	85.4°	102.4°
C5	N	C9	H16	32.9°	18.0°
C7	C6	N	H4	119.8°	119.4°
C7	C6	N	H5	119.8°	119.8°
C6	C7	N1	H6	119.8°	120.3°
C6	C7	N1	H7	119.8°	120.4°
C7	C6	N	C9	58.5°	62.0°
C6	C7	N1	C8	34.8°	21.9°
C6	C7	N1	H1	145.2°	157.8°
C7	C6	H4	H5	120.6°	120.6°
C6	C7	H6	H7	120.5°	119.4°
N	C6	C7	N1	61.9°	47.1°
C6	N	C9	C8	24.5°	43.1°
N	C6	H4	H5	120.6°	121.1°
N	C6	C7	H6	57.9°	73.2°
N	C6	C7	H7	178.3°	167.4°
C6	N	C9	H15	96.3°	77.1°
C6	N	C9	H16	145.3°	162.6°
C7	N1	C8	H1	180.0°	179.7°
C7	N1	C8	C9	1.1°	4.1°
C7	N1	C8	O1	178.2°	175.9°
N1	C7	C6	H4	57.9°	166.4°
N1	C7	C6	H5	178.3°	73.0°
N1	C7	H6	H7	120.6°	119.3°
N	C9	C8	N1	5.2°	12.7°
N	C9	C8	H15	120.9°	120.0°
N	C9	C8	H16	120.8°	119.7°
N	C9	C8	O1	175.5°	167.3°
C9	N	C6	H4	61.3°	178.6°
C9	N	C6	H5	178.3°	57.8°
N	C9	H15	H16	117.4°	120.3°
N1	C8	C9	O1	179.3°	180.0°
C8	N1	C7	H6	85.1°	98.4°
C8	N1	C7	H7	154.6°	142.3°
N1	C8	C9	H15	126.1°	107.3°
N1	C8	C9	H16	115.6°	132.4°
C9	C8	N1	H1	178.9°	175.7°
C8	C9	H15	H16	117.4°	120.1°
O1	C8	N1	H1	1.9°	4.3°
O1	C8	C9	H15	54.6°	72.7°
O1	C8	C9	H16	63.7°	47.6°
H1	N1	C7	H6	95.0°	81.8°
H1	N1	C7	H7	25.4°	37.5°
H2	C4	C	H8	23.6°	160.9°
H2	C4	C	H9	96.9°	38.3°
H2	C4	C3	H14	85.4°	161.0°
H3	C4	C	H8	145.6°	37.7°
H3	C4	C	H9	25.1°	84.9°
H3	C4	C3	H14	36.6°	37.8°
H4	C6	C7	H6	177.7°	46.1°
H4	C6	C7	H7	61.9°	73.3°
H5	C6	C7	H6	61.9°	166.7°
H5	C6	C7	H7	58.5°	47.3°
H8	C	C1	H10	5.3°	24.2°
H8	C	C1	H11	126.3°	145.7°
H9	C	C1	H10	115.2°	98.4°
H9	C	C1	H11	5.8°	23.1°
H10	C1	C2	H12	136.5°	0.0°
H10	C1	C2	H13	15.3°	121.5°
H11	C1	C2	H12	15.5°	121.5°
H11	C1	C2	H13	105.7°	0.0°
H12	C2	C3	H14	33.7°	24.2°
H13	C2	C3	H14	87.5°	145.7°

Release date:	2020-04-29
Definition date:	2019-03-15
Last modified:	2020-04-24
Release status:	REL
Processing site:	RCSB
Derived from:	5QQ1