NDT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C4	doub	1.41Å	1.40Å	Aromatic
C1	C8	sing	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.46Å	1.41Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	B1	sing	1.58Å	1.55Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	C8	doub	1.37Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	H8	sing	1.08Å	1.10Å
C2	N1	doub	1.29Å	1.33Å
C2	H2	sing	1.08Å	1.10Å
N1	N2	sing	1.41Å	1.36Å
N2	B1	sing	1.53Å	1.43Å
N2	S1	sing	1.66Å	1.73Å
B1	O1	sing	1.42Å	1.57Å
O1	HO1	sing	0.97Å	0.95Å
S1	O2	doub	1.42Å	1.46Å
S1	O3	doub	1.42Å	1.45Å
S1	C15	sing	1.76Å	1.66Å
C15	C16	doub	1.38Å	1.38Å	Aromatic
C15	C20	sing	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	doub	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	sing	1.38Å	1.39Å	Aromatic
C18	C21	sing	1.51Å	1.55Å
C19	C20	doub	1.38Å	1.38Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	H20	sing	1.08Å	1.10Å
C21	H211	sing	1.09Å	1.12Å
C21	H212	sing	1.09Å	1.12Å
C21	H213	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C1	C8	121.1°	118.8°
C4	C1	C2	119.5°	119.5°
C1	C4	C5	117.6°	120.8°
C1	C4	B1	120.5°	116.5°
C8	C1	C2	119.4°	121.7°
C1	C8	C7	120.6°	119.7°
C1	C8	H8	119.9°	120.1°
C1	C2	N1	121.6°	123.8°
C1	C2	H2	121.9°	118.1°
C5	C4	B1	121.8°	122.8°
C4	C5	C6	121.9°	119.1°
C4	C5	H5	118.8°	120.5°
C4	B1	N2	111.4°	113.9°
C4	B1	O1	109.7°	123.1°
C6	C5	H5	119.3°	120.4°
C5	C6	C7	119.8°	120.3°
C5	C6	H6	120.0°	119.8°
C7	C6	H6	120.2°	119.9°
C6	C7	C8	119.0°	121.3°
C6	C7	H7	120.8°	119.3°
C8	C7	H7	120.2°	119.4°
C7	C8	H8	119.6°	120.2°
N1	C2	H2	116.4°	118.1°
C2	N1	N2	121.9°	122.6°
N1	N2	B1	124.9°	116.3°
N1	N2	S1	111.8°	121.9°
B1	N2	S1	121.0°	121.8°
N2	B1	O1	118.4°	123.0°
N2	S1	O2	108.6°	105.8°
N2	S1	O3	109.1°	105.8°
N2	S1	C15	117.3°	107.4°
B1	O1	HO1	109.7°	106.7°
O2	S1	O3	105.4°	125.4°
O2	S1	C15	121.2°	105.8°
O3	S1	C15	92.7°	105.8°
S1	C15	C16	124.1°	120.0°
S1	C15	C20	114.2°	120.0°
C16	C15	C20	120.2°	120.0°
C15	C16	C17	121.0°	120.0°
C15	C16	H16	119.3°	120.0°
C15	C20	C19	119.6°	120.0°
C15	C20	H20	120.0°	120.0°
C17	C16	H16	119.7°	120.0°
C16	C17	C18	118.6°	120.0°
C16	C17	H17	120.8°	120.0°
C18	C17	H17	120.6°	120.0°
C17	C18	C19	120.8°	120.0°
C17	C18	C21	117.9°	120.0°
C19	C18	C21	119.4°	120.0°
C18	C19	C20	119.7°	120.0°
C18	C19	H19	120.4°	120.0°
C18	C21	H211	117.9°	109.4°
C18	C21	H212	109.2°	109.5°
C18	C21	H213	109.2°	109.5°
C20	C19	H19	119.9°	120.0°
C19	C20	H20	120.4°	120.0°
H211	C21	H212	109.1°	109.5°
H211	C21	H213	109.2°	109.4°
H212	C21	H213	100.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C1	C8	C2	178.8°	179.9°
C1	C4	C5	B1	178.5°	179.7°
C1	C4	C5	C6	0.4°	0.3°
C1	C4	C5	H5	179.6°	179.7°
C4	C1	C8	C7	0.3°	0.1°
C4	C1	C8	H8	179.8°	179.8°
C4	C1	C2	N1	0.9°	12.1°
C4	C1	C2	H2	179.1°	167.8°
C1	C4	B1	N2	0.8°	19.8°
C1	C4	B1	O1	132.3°	160.1°
C8	C1	C4	C5	0.4°	0.3°
C8	C1	C4	B1	178.9°	179.4°
C1	C8	C7	C6	0.2°	0.2°
C1	C8	C7	H8	179.9°	179.9°
C1	C8	C7	H7	179.8°	180.0°
C8	C1	C2	N1	177.9°	168.0°
C8	C1	C2	H2	2.0°	12.2°
C2	C1	C4	C5	178.4°	179.6°
C2	C1	C4	B1	0.1°	0.7°
C2	C1	C8	C7	178.5°	179.8°
C2	C1	C8	H8	1.4°	0.3°
C1	C2	N1	H2	180.0°	179.9°
C1	C2	N1	N2	2.9°	0.4°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	0.3°	0.0°
C4	C5	C6	H6	179.7°	180.0°
C5	C4	B1	N2	179.2°	159.9°
C5	C4	B1	O1	46.1°	20.2°
B1	C4	C5	C6	178.9°	179.4°
B1	C4	C5	H5	1.1°	0.6°
C4	B1	N2	N1	2.8°	31.4°
C4	B1	N2	O1	128.6°	179.9°
C4	B1	N2	S1	164.3°	148.3°
C4	B1	O1	HO1	180.0°	179.9°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.2°
C5	C6	C7	H7	179.8°	179.9°
H5	C5	C6	C7	179.7°	180.0°
H5	C5	C6	H6	0.3°	0.0°
C6	C7	C8	H7	180.0°	179.8°
C6	C7	C8	H8	179.9°	179.9°
H6	C6	C7	C8	179.8°	179.8°
H6	C6	C7	H7	0.2°	0.1°
H7	C7	C8	H8	0.1°	0.1°
C2	N1	N2	B1	4.1°	22.9°
C2	N1	N2	S1	167.0°	156.8°
H2	C2	N1	N2	177.1°	179.7°
N1	N2	B1	S1	161.5°	179.6°
N1	N2	B1	O1	125.8°	148.5°
N1	N2	S1	O2	79.0°	22.5°
N1	N2	S1	O3	166.6°	157.3°
N1	N2	S1	C15	63.0°	90.1°
N2	B1	O1	HO1	50.6°	0.2°
B1	N2	S1	O2	117.3°	157.1°
B1	N2	S1	O3	2.9°	22.3°
B1	N2	S1	C15	100.7°	90.3°
S1	N2	B1	O1	35.7°	31.8°
N2	S1	O2	O3	116.8°	123.2°
N2	S1	O2	C15	140.3°	113.7°
N2	S1	O3	C15	120.2°	113.7°
N2	S1	C15	C16	130.1°	90.0°
N2	S1	C15	C20	36.3°	90.0°
O2	S1	O3	C15	123.4°	123.1°
O2	S1	C15	C16	7.0°	157.4°
O2	S1	C15	C20	173.3°	22.5°
O3	S1	C15	C16	116.8°	22.6°
O3	S1	C15	C20	76.8°	157.3°
S1	C15	C16	C20	165.6°	179.9°
S1	C15	C16	C17	166.1°	179.9°
S1	C15	C16	H16	13.9°	0.0°
S1	C15	C20	C19	166.3°	179.8°
S1	C15	C20	H20	13.6°	0.0°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	1.3°	0.0°
C15	C16	C17	H17	178.8°	179.9°
C16	C15	C20	C19	0.6°	0.2°
C16	C15	C20	H20	179.4°	180.0°
C20	C15	C16	C17	0.4°	0.0°
C20	C15	C16	H16	179.5°	179.9°
C15	C20	C19	C18	0.9°	0.5°
C15	C20	C19	H20	180.0°	179.8°
C15	C20	C19	H19	179.1°	179.9°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	1.0°	0.2°
C16	C17	C18	C21	163.0°	179.9°
H16	C16	C17	C18	178.7°	179.9°
H16	C16	C17	H17	1.2°	0.2°
C17	C18	C19	C21	163.7°	179.7°
C17	C18	C19	C20	0.1°	0.5°
C17	C18	C19	H19	179.9°	179.9°
C17	C18	C21	H211	180.0°	90.0°
C17	C18	C21	H212	54.8°	150.0°
C17	C18	C21	H213	54.7°	29.9°
H17	C17	C18	C19	179.1°	179.6°
H17	C17	C18	C21	17.0°	0.0°
C18	C19	C20	H19	180.0°	179.5°
C18	C19	C20	H20	179.2°	179.7°
C19	C18	C21	H211	15.8°	90.4°
C19	C18	C21	H212	109.4°	29.7°
C19	C18	C21	H213	141.1°	149.7°
C21	C18	C19	C20	163.8°	179.8°
C21	C18	C19	H19	16.2°	0.3°
C18	C21	H211	H212	125.2°	120.1°
C18	C21	H211	H213	125.4°	119.9°
C18	C21	H212	H213	115.0°	120.1°
H19	C19	C20	H20	0.9°	0.1°
H211	C21	H212	H213	114.9°	119.9°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1DFG