CTS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.54Å
C1	N	sing	1.46Å	1.46Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.53Å
C2	O2	sing	1.43Å	1.41Å
C2	H2	sing	1.09Å	1.12Å
C3	C4	sing	1.54Å	1.53Å
C3	O3	sing	1.43Å	1.45Å
C3	H3	sing	1.09Å	1.12Å
C4	C5	sing	1.52Å	1.54Å
C4	O4	sing	1.43Å	1.41Å
C4	H4	sing	1.09Å	1.11Å
C5	C6	sing	1.53Å	1.54Å
C5	N	sing	1.49Å	1.44Å
C5	H5	sing	1.09Å	1.12Å
C6	O6	sing	1.43Å	1.43Å
C6	C7	sing	1.55Å	1.55Å
C6	H6	sing	1.09Å	1.12Å
O2	HO2	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
O6	HO6	sing	0.97Å	0.95Å
N	C8	sing	1.47Å	1.48Å
C7	C8	sing	1.55Å	1.56Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N	113.0°	107.8°
C2	C1	H11	110.8°	109.8°
C2	C1	H12	110.9°	109.8°
C1	C2	C3	110.8°	110.9°
C1	C2	O2	111.2°	109.2°
C1	C2	H2	107.5°	109.2°
N	C1	H11	110.9°	109.8°
N	C1	H12	110.9°	109.8°
C1	N	C5	115.0°	104.7°
C1	N	C8	110.2°	112.1°
H11	C1	H12	99.5°	109.8°
C3	C2	O2	110.1°	109.2°
C3	C2	H2	108.8°	109.2°
C2	C3	C4	108.2°	110.4°
C2	C3	O3	106.9°	109.3°
C2	C3	H3	111.8°	109.3°
O2	C2	H2	108.3°	109.2°
C2	O2	HO2	111.3°	106.8°
C4	C3	O3	109.0°	109.2°
C4	C3	H3	109.8°	109.3°
C3	C4	C5	108.8°	107.2°
C3	C4	O4	112.7°	110.0°
C3	C4	H4	107.1°	109.9°
O3	C3	H3	111.0°	109.3°
C3	O3	HO3	107.0°	106.8°
C5	C4	O4	107.3°	109.9°
C5	C4	H4	112.5°	110.0°
C4	C5	C6	117.1°	115.2°
C4	C5	N	111.5°	107.8°
C4	C5	H5	101.8°	109.8°
O4	C4	H4	108.5°	109.9°
C4	O4	HO4	112.7°	106.8°
C6	C5	N	107.5°	103.6°
C6	C5	H5	106.4°	110.3°
C5	C6	O6	110.4°	110.5°
C5	C6	C7	98.6°	104.0°
C5	C6	H6	115.8°	110.5°
N	C5	H5	112.6°	110.0°
C5	N	C8	107.3°	103.0°
O6	C6	C7	109.7°	110.6°
O6	C6	H6	105.9°	110.5°
C6	O6	HO6	110.4°	106.7°
C7	C6	H6	116.5°	110.5°
C6	C7	C8	98.8°	104.8°
C6	C7	H71	116.3°	110.3°
C6	C7	H72	116.3°	110.3°
N	C8	C7	104.4°	103.3°
N	C8	H81	114.1°	110.7°
N	C8	H82	114.1°	110.7°
C8	C7	H71	116.3°	110.4°
C8	C7	H72	116.3°	110.4°
C7	C8	H81	114.1°	110.6°
C7	C8	H82	114.1°	110.6°
H71	C7	H72	94.1°	110.4°
H81	C8	H82	96.4°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N	H11	125.2°	119.5°
C2	C1	N	H12	125.2°	119.6°
C2	C1	H11	H12	116.7°	120.8°
C1	C2	C3	O2	123.5°	120.4°
C1	C2	C3	H2	118.0°	120.3°
C1	C2	O2	H2	118.0°	119.3°
C1	C2	C3	C4	30.1°	51.1°
C1	C2	C3	O3	147.4°	171.2°
C1	C2	C3	H3	91.0°	69.2°
C2	C1	N	C5	59.5°	69.2°
C1	C2	O2	HO2	180.0°	59.9°
C2	C1	N	C8	179.1°	179.8°
N	C1	H11	H12	116.8°	120.9°
N	C1	C2	C3	30.3°	59.4°
N	C1	C2	O2	92.5°	179.7°
N	C1	C2	H2	149.1°	61.0°
C1	N	C5	C4	20.0°	74.3°
C1	N	C5	C6	109.5°	163.2°
C1	N	C5	C8	123.0°	117.4°
C1	N	C5	H5	133.7°	45.4°
C1	N	C8	C7	143.3°	155.4°
C1	N	C8	H81	18.0°	37.0°
C1	N	C8	H82	91.4°	86.2°
H11	C1	C2	C3	95.0°	60.2°
H11	C1	C2	O2	142.2°	60.2°
H11	C1	C2	H2	23.8°	179.4°
H11	C1	N	C5	65.7°	50.4°
H11	C1	N	C8	55.7°	60.6°
H12	C1	C2	C3	155.6°	179.0°
H12	C1	C2	O2	32.8°	60.6°
H12	C1	C2	H2	85.7°	58.6°
H12	C1	N	C5	175.3°	171.2°
H12	C1	N	C8	53.9°	60.2°
C3	C2	O2	H2	118.8°	119.3°
C2	C3	C4	O3	115.9°	120.2°
C2	C3	C4	H3	122.3°	120.3°
C2	C3	O3	H3	122.2°	119.6°
C2	C3	C4	C5	68.5°	53.5°
C2	C3	C4	O4	172.6°	172.9°
C2	C3	C4	H4	53.4°	65.9°
C3	C2	O2	HO2	56.8°	178.6°
C2	C3	O3	HO3	180.0°	60.0°
O2	C2	C3	C4	153.6°	171.5°
O2	C2	C3	O3	89.1°	68.4°
O2	C2	C3	H3	32.5°	51.2°
H2	C2	C3	C4	87.9°	69.3°
H2	C2	C3	O3	29.4°	50.9°
H2	C2	C3	H3	151.0°	170.4°
H2	C2	O2	HO2	62.0°	59.3°
C4	C3	O3	H3	121.1°	119.5°
C3	C4	C5	O4	122.2°	119.5°
C3	C4	C5	H4	118.5°	119.4°
C3	C4	O4	H4	118.4°	121.1°
C3	C4	C5	C6	166.7°	179.5°
C3	C4	C5	N	42.5°	65.5°
C3	C4	C5	H5	77.8°	54.4°
C4	C3	O3	HO3	63.3°	179.1°
C3	C4	O4	HO4	180.0°	60.0°
O3	C3	C4	C5	175.6°	173.7°
O3	C3	C4	O4	56.7°	66.8°
O3	C3	C4	H4	62.6°	54.3°
H3	C3	C4	C5	53.8°	66.8°
H3	C3	C4	O4	65.1°	52.6°
H3	C3	C4	H4	175.6°	173.8°
H3	C3	O3	HO3	57.8°	59.6°
C5	C4	O4	H4	121.8°	121.2°
C4	C5	C6	N	126.3°	117.4°
C4	C5	C6	H5	113.0°	124.9°
C4	C5	N	H5	113.7°	119.7°
C4	C5	C6	O6	50.0°	27.9°
C4	C5	C6	C7	164.7°	146.6°
C4	C5	C6	H6	70.3°	94.8°
C5	C4	O4	HO4	60.3°	177.7°
C4	C5	N	C8	143.0°	168.3°
O4	C4	C5	C6	71.1°	60.1°
O4	C4	C5	N	164.7°	175.1°
O4	C4	C5	H5	44.4°	65.1°
H4	C4	C5	C6	48.3°	61.1°
H4	C4	C5	N	76.0°	53.9°
H4	C4	C5	H5	163.8°	173.8°
H4	C4	O4	HO4	61.6°	61.1°
C6	C5	N	H5	116.8°	117.8°
C5	C6	O6	C7	107.6°	114.6°
C5	C6	O6	H6	126.0°	122.7°
C5	C6	C7	H6	124.5°	118.6°
C5	C6	O6	HO6	180.0°	178.0°
C6	C5	N	C8	13.5°	45.8°
C5	C6	C7	C8	46.2°	3.0°
C5	C6	C7	H71	79.0°	115.9°
C5	C6	C7	H72	171.4°	121.9°
N	C5	C6	O6	76.3°	89.6°
N	C5	C6	C7	38.5°	29.1°
N	C5	C6	H6	163.5°	147.8°
C5	N	C8	C7	17.4°	43.3°
C5	N	C8	H81	107.8°	75.1°
C5	N	C8	H82	142.7°	161.8°
H5	C5	C6	O6	162.9°	152.8°
H5	C5	C6	C7	82.3°	88.5°
H5	C5	C6	H6	42.7°	30.1°
H5	C5	N	C8	103.3°	72.0°
O6	C6	C7	H6	120.1°	122.7°
O6	C6	C7	C8	69.1°	115.6°
O6	C6	C7	H71	165.6°	125.5°
O6	C6	C7	H72	56.1°	3.2°
C7	C6	O6	HO6	72.5°	63.4°
C6	C7	C8	N	40.4°	24.4°
C6	C7	C8	H71	125.2°	118.8°
C6	C7	C8	H72	125.3°	118.8°
C6	C7	H71	H72	122.1°	122.2°
C6	C7	C8	H81	84.8°	94.0°
C6	C7	C8	H82	165.7°	143.0°
H6	C6	O6	HO6	53.9°	59.4°
H6	C6	C7	C8	170.7°	121.6°
H6	C6	C7	H71	45.5°	2.7°
H6	C6	C7	H72	64.0°	119.5°
N	C8	C7	H81	125.2°	118.4°
N	C8	C7	H82	125.3°	118.5°
N	C8	C7	H71	84.8°	143.3°
N	C8	C7	H72	165.7°	94.4°
N	C8	H81	H82	120.0°	123.2°
C8	C7	H71	H72	122.1°	122.3°
C7	C8	H81	H82	120.1°	123.0°
H71	C7	C8	H81	150.0°	24.8°
H71	C7	C8	H82	40.5°	98.2°
H72	C7	C8	H81	40.5°	147.2°
H72	C7	C8	H82	69.1°	24.2°

Definition date:	2000-04-10
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1EQC