ITP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.51Å
C1	C2	sing	1.53Å	1.51Å
C1	C6	sing	1.53Å	1.55Å
C1	H1	sing	1.09Å	1.09Å
O1	P1	sing	1.61Å	1.66Å
C2	O2	sing	1.43Å	1.45Å
C2	C3	sing	1.53Å	1.50Å
C2	H2	sing	1.09Å	1.09Å
O2	HO2	sing	0.97Å	1.03Å
C3	O3	sing	1.43Å	1.40Å
C3	C4	sing	1.53Å	1.61Å
C3	H3	sing	1.09Å	1.09Å
O3	P3	sing	1.61Å	1.54Å
C4	O4	sing	1.43Å	1.42Å
C4	C5	sing	1.53Å	1.51Å
C4	H4	sing	1.09Å	1.09Å
O4	HO4	sing	0.97Å	1.03Å
C5	O5	sing	1.43Å	1.47Å
C5	C6	sing	1.53Å	1.55Å
C5	H5	sing	1.09Å	1.09Å
O5	HO5	sing	0.97Å	1.03Å
C6	O6	sing	1.43Å	1.38Å
C6	H6	sing	1.09Å	1.09Å
O6	HO6	sing	0.97Å	1.03Å
P1	OP1	sing	1.61Å	1.47Å
P1	OP2	sing	1.61Å	1.49Å
P1	OP3	doub	1.48Å	1.50Å
OP1	HP1	sing	0.97Å	0.95Å
OP2	HP2	sing	0.97Å	0.95Å
P3	O10	sing	1.61Å	1.40Å
P3	O11	doub	1.48Å	1.45Å
P3	O12	sing	1.61Å	1.43Å
O10	H10	sing	0.97Å	0.95Å
O12	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.4°	109.5°
O1	C1	C6	108.7°	109.4°
O1	C1	H1	108.8°	109.5°
C1	O1	P1	126.9°	106.8°
C2	C1	C6	111.5°	109.5°
C2	C1	H1	107.6°	109.5°
C1	C2	O2	113.9°	109.5°
C1	C2	C3	104.8°	109.5°
C1	C2	H2	107.9°	109.4°
C6	C1	H1	97.4°	109.4°
C1	C6	C5	111.8°	109.5°
C1	C6	O6	106.4°	109.5°
C1	C6	H6	111.1°	109.4°
O1	P1	OP1	109.1°	109.5°
O1	P1	OP2	108.3°	109.5°
O1	P1	OP3	95.0°	109.4°
O2	C2	C3	112.4°	109.5°
O2	C2	H2	107.2°	109.4°
C2	O2	HO2	109.4°	106.9°
C3	C2	H2	110.6°	109.5°
C2	C3	O3	108.7°	109.5°
C2	C3	C4	112.3°	109.4°
C2	C3	H3	110.4°	109.5°
O3	C3	C4	112.5°	109.5°
O3	C3	H3	110.2°	109.5°
C3	O3	P3	122.9°	106.8°
C4	C3	H3	102.6°	109.5°
C3	C4	O4	106.6°	109.5°
C3	C4	C5	112.5°	109.5°
C3	C4	H4	107.9°	109.5°
O3	P3	O10	98.7°	109.5°
O3	P3	O11	99.7°	109.4°
O3	P3	O12	104.7°	109.4°
O4	C4	C5	105.8°	109.5°
O4	C4	H4	109.4°	109.4°
C4	O4	HO4	109.5°	106.8°
C5	C4	H4	114.4°	109.4°
C4	C5	O5	106.8°	109.6°
C4	C5	C6	112.8°	109.5°
C4	C5	H5	107.4°	109.4°
O5	C5	C6	107.6°	109.5°
O5	C5	H5	110.1°	109.5°
C5	O5	HO5	109.5°	106.8°
C6	C5	H5	111.9°	109.4°
C5	C6	O6	106.5°	109.5°
C5	C6	H6	106.1°	109.4°
O6	C6	H6	115.0°	109.5°
C6	O6	HO6	109.6°	106.8°
OP1	P1	OP2	110.4°	109.4°
OP1	P1	OP3	118.8°	109.5°
P1	OP1	HP1	109.1°	106.9°
OP2	P1	OP3	113.6°	109.5°
P1	OP2	HP2	108.3°	106.7°
O10	P3	O11	121.1°	109.5°
O10	P3	O12	116.0°	109.4°
P3	O10	H10	98.7°	106.9°
O11	P3	O12	112.3°	109.5°
P3	O12	H12	104.7°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C6	129.0°	120.0°
O1	C1	C2	H1	125.3°	120.1°
O1	C1	C6	H1	112.8°	120.0°
O1	C1	C2	O2	71.9°	59.9°
O1	C1	C2	C3	164.9°	180.0°
O1	C1	C2	H2	47.0°	60.0°
O1	C1	C6	C5	166.2°	180.0°
O1	C1	C6	O6	50.3°	59.9°
O1	C1	C6	H6	75.5°	60.0°
C1	O1	P1	OP1	111.5°	180.0°
C1	O1	P1	OP2	128.3°	60.0°
C1	O1	P1	OP3	11.4°	60.0°
C2	C1	C6	H1	112.3°	120.0°
C2	C1	O1	P1	147.6°	120.0°
C1	C2	O2	C3	119.0°	120.1°
C1	C2	O2	H2	119.2°	119.9°
C1	C2	C3	H2	116.0°	120.0°
C1	C2	O2	HO2	98.5°	59.9°
C1	C2	C3	O3	172.2°	180.0°
C1	C2	C3	C4	62.7°	60.0°
C1	C2	C3	H3	51.2°	60.0°
C2	C1	C6	C5	58.8°	59.9°
C2	C1	C6	O6	174.7°	180.0°
C2	C1	C6	H6	59.5°	60.0°
C6	C1	O1	P1	82.1°	120.0°
C6	C1	C2	O2	57.2°	60.1°
C6	C1	C2	C3	66.1°	60.0°
C6	C1	C2	H2	176.0°	180.0°
C1	C6	C5	C4	45.9°	59.9°
C1	C6	C5	O5	163.4°	180.0°
C1	C6	C5	O6	115.8°	120.1°
C1	C6	C5	H6	121.3°	119.9°
C1	C6	C5	H5	75.5°	60.0°
C1	C6	O6	H6	123.4°	120.0°
C1	C6	O6	HO6	68.4°	180.0°
H1	C1	O1	P1	22.8°	0.1°
H1	C1	C2	O2	162.8°	180.0°
H1	C1	C2	C3	39.5°	59.9°
H1	C1	C2	H2	78.3°	60.1°
H1	C1	C6	C5	53.4°	60.1°
H1	C1	C6	O6	62.5°	60.0°
H1	C1	C6	H6	171.8°	180.0°
O1	P1	OP1	OP2	118.9°	120.1°
O1	P1	OP1	OP3	107.2°	120.0°
O1	P1	OP2	OP3	104.2°	120.0°
O1	P1	OP1	HP1	180.0°	180.0°
O1	P1	OP2	HP2	180.0°	60.0°
O2	C2	C3	H2	119.8°	120.0°
O2	C2	C3	O3	63.7°	59.9°
O2	C2	C3	C4	61.4°	60.0°
O2	C2	C3	H3	175.4°	180.0°
C3	C2	O2	HO2	20.5°	180.0°
C2	C3	O3	C4	125.0°	120.0°
C2	C3	O3	H3	121.1°	120.1°
C2	C3	C4	H3	118.6°	120.0°
C2	C3	O3	P3	152.0°	120.0°
C2	C3	C4	O4	169.0°	179.9°
C2	C3	C4	C5	53.5°	60.0°
C2	C3	C4	H4	73.6°	60.0°
H2	C2	O2	HO2	142.3°	59.9°
H2	C2	C3	O3	56.2°	60.0°
H2	C2	C3	C4	178.7°	180.0°
H2	C2	C3	H3	64.8°	60.0°
O3	C3	C4	H3	118.4°	120.0°
O3	C3	C4	O4	67.9°	59.9°
O3	C3	C4	C5	176.6°	180.0°
O3	C3	C4	H4	49.4°	60.0°
C3	O3	P3	O10	172.1°	180.0°
C3	O3	P3	O11	48.3°	60.0°
C3	O3	P3	O12	68.0°	60.0°
C4	C3	O3	P3	83.0°	120.0°
C3	C4	O4	C5	119.9°	120.1°
C3	C4	O4	H4	116.4°	119.9°
C3	C4	C5	H4	123.6°	120.0°
C3	C4	O4	HO4	90.0°	180.0°
C3	C4	C5	O5	160.8°	180.0°
C3	C4	C5	C6	42.8°	59.9°
C3	C4	C5	H5	81.1°	60.0°
H3	C3	O3	P3	30.9°	0.0°
H3	C3	C4	O4	50.4°	60.1°
H3	C3	C4	C5	65.1°	60.0°
H3	C3	C4	H4	167.8°	179.9°
O3	P3	O10	O11	107.0°	120.0°
O3	P3	O10	O12	111.1°	120.0°
O3	P3	O11	O12	110.4°	120.0°
O3	P3	O10	H10	180.0°	180.0°
O3	P3	O12	H12	180.0°	59.9°
O4	C4	C5	H4	120.4°	119.9°
O4	C4	C5	O5	83.2°	59.9°
O4	C4	C5	C6	158.7°	180.0°
O4	C4	C5	H5	34.9°	60.1°
C5	C4	O4	HO4	150.1°	59.9°
C4	C5	O5	C6	121.4°	120.1°
C4	C5	O5	H5	116.3°	120.0°
C4	C5	C6	H5	121.3°	119.9°
C4	C5	O5	HO5	175.4°	180.0°
C4	C5	C6	O6	161.6°	179.9°
C4	C5	C6	H6	75.4°	60.0°
H4	C4	O4	HO4	26.4°	60.0°
H4	C4	C5	O5	37.2°	60.0°
H4	C4	C5	C6	80.8°	60.1°
H4	C4	C5	H5	155.3°	180.0°
O5	C5	C6	H5	121.2°	120.0°
O5	C5	C6	O6	80.8°	59.9°
O5	C5	C6	H6	42.1°	60.1°
C6	C5	O5	HO5	63.2°	59.9°
C5	C6	O6	H6	117.2°	120.0°
C5	C6	O6	HO6	51.1°	59.9°
H5	C5	O5	HO5	59.1°	60.0°
H5	C5	C6	O6	40.3°	60.0°
H5	C5	C6	H6	163.3°	180.0°
H6	C6	O6	HO6	168.3°	60.0°
OP1	P1	OP2	OP3	136.4°	120.0°
OP1	P1	OP2	HP2	60.6°	60.1°
OP2	P1	OP1	HP1	61.1°	60.0°
OP3	P1	OP1	HP1	72.7°	60.0°
OP3	P1	OP2	HP2	75.7°	180.0°
O10	P3	O11	O12	143.2°	120.0°
O10	P3	O12	H12	72.4°	60.1°
O11	P3	O10	H10	73.1°	59.9°
O11	P3	O12	H12	72.8°	179.9°
O12	P3	O10	H10	68.9°	60.1°

Definition date:	2001-01-24
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1HYI