PN1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	doub	1.38Å	1.42Å	Aromatic
C8	C9	sing	1.38Å	1.46Å	Aromatic
C8	H8	sing	1.08Å	1.06Å
C5	C4	sing	1.51Å	1.53Å
C5	C7	sing	1.38Å	1.54Å	Aromatic
C5	C11	doub	1.38Å	1.52Å	Aromatic
C6	C1	sing	1.53Å	1.53Å
C6	C12	sing	1.55Å	1.51Å
C6	C16	sing	1.53Å	1.52Å
C6	S1	sing	1.85Å	1.70Å
N1	C3	sing	1.35Å	1.37Å
N1	C14	sing	1.46Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
C2	C12	sing	1.51Å	1.50Å
C2	O1	doub	1.21Å	1.23Å
C2	O2	sing	1.34Å	1.32Å
N3	C12	sing	1.47Å	1.44Å
N3	C13	sing	1.48Å	1.49Å
N3	C15	sing	1.40Å	1.41Å
C4	C3	sing	1.51Å	1.53Å
C4	N2	sing	1.47Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
C1	H1C1	sing	1.09Å	1.10Å
C1	H1C2	sing	1.09Å	1.10Å
C1	H1C3	sing	1.09Å	1.10Å
C3	O3	doub	1.21Å	1.24Å
C7	H7	sing	1.08Å	1.06Å
C9	C10	doub	1.38Å	1.55Å	Aromatic
C9	H9	sing	1.08Å	1.06Å
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.06Å
C11	H11	sing	1.08Å	1.06Å
C12	H12	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.54Å
C13	S1	sing	1.84Å	1.82Å
C13	H13	sing	1.09Å	1.10Å
C14	C15	sing	1.51Å	1.49Å
C14	H14	sing	1.09Å	1.10Å
C15	O4	doub	1.21Å	1.25Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
N2	H2N1	sing	1.01Å	1.03Å
N2	H2N2	sing	1.01Å	1.03Å
O2	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C9	119.6°	120.0°
C7	C8	H8	120.2°	120.0°
C8	C7	C5	115.9°	120.0°
C8	C7	H7	122.0°	120.0°
C9	C8	H8	120.2°	120.0°
C8	C9	C10	126.2°	120.0°
C8	C9	H9	116.9°	119.9°
C4	C5	C7	121.5°	120.0°
C4	C5	C11	115.8°	120.0°
C5	C4	C3	118.5°	109.5°
C5	C4	N2	103.0°	109.5°
C5	C4	H4	104.8°	109.5°
C7	C5	C11	122.4°	120.0°
C5	C7	H7	122.0°	120.0°
C5	C11	C10	121.2°	120.0°
C5	C11	H11	119.4°	120.0°
C1	C6	C12	107.9°	111.6°
C1	C6	C16	113.3°	111.3°
C1	C6	S1	111.5°	111.6°
C6	C1	H1C1	109.5°	109.5°
C6	C1	H1C2	109.4°	109.5°
C6	C1	H1C3	109.5°	109.4°
C12	C6	C16	111.7°	111.6°
C12	C6	S1	107.8°	98.7°
C6	C12	C2	110.4°	110.1°
C6	C12	N3	106.8°	111.7°
C6	C12	H12	109.4°	108.0°
C16	C6	S1	104.5°	111.5°
C6	C16	H161	109.5°	109.5°
C6	C16	H162	109.5°	109.5°
C6	C16	H163	109.5°	109.4°
C6	S1	C13	85.7°	97.1°
C3	N1	C14	118.0°	119.9°
C3	N1	H1	121.0°	120.1°
N1	C3	C4	113.3°	120.0°
N1	C3	O3	126.9°	120.0°
C14	N1	H1	121.0°	120.0°
N1	C14	C13	121.6°	113.7°
N1	C14	C15	120.7°	113.8°
N1	C14	H14	88.2°	113.0°
C12	C2	O1	121.1°	120.0°
C12	C2	O2	119.6°	120.0°
C2	C12	N3	105.5°	109.0°
C2	C12	H12	110.7°	109.0°
O1	C2	O2	119.3°	120.0°
C2	O2	H2	119.5°	120.0°
C12	N3	C13	108.8°	115.8°
C12	N3	C15	120.2°	116.1°
N3	C12	H12	114.0°	108.9°
C13	N3	C15	89.8°	92.5°
N3	C13	C14	87.9°	88.2°
N3	C13	S1	109.1°	103.3°
N3	C13	H13	128.5°	116.7°
N3	C15	C14	93.1°	92.1°
N3	C15	O4	134.0°	133.9°
C3	C4	N2	97.0°	109.5°
C3	C4	H4	110.2°	109.4°
C4	C3	O3	119.7°	120.0°
N2	C4	H4	124.2°	109.4°
C4	N2	H2N1	109.5°	106.7°
C4	N2	H2N2	109.5°	106.7°
H1C1	C1	H1C2	109.5°	109.5°
H1C1	C1	H1C3	109.4°	109.5°
H1C2	C1	H1C3	109.5°	109.5°
C10	C9	H9	116.9°	120.1°
C9	C10	C11	113.9°	120.0°
C9	C10	H10	123.1°	120.0°
C11	C10	H10	123.1°	120.0°
C10	C11	H11	119.4°	120.0°
C14	C13	S1	124.1°	114.1°
C14	C13	H13	114.7°	116.0°
C13	C14	C15	84.9°	86.3°
C13	C14	H14	122.4°	113.7°
S1	C13	H13	95.6°	115.0°
C15	C14	H14	123.3°	113.7°
C14	C15	O4	132.9°	134.0°
H161	C16	H162	109.5°	109.5°
H161	C16	H163	109.5°	109.4°
H162	C16	H163	109.5°	109.5°
H2N1	N2	H2N2	109.5°	106.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C9	H8	180.0°	179.9°
C8	C7	C5	C4	171.9°	180.0°
C8	C7	C5	H7	180.0°	180.0°
C8	C7	C5	C11	1.6°	0.2°
C7	C8	C9	C10	1.0°	0.1°
C7	C8	C9	H9	179.0°	180.0°
C9	C8	C7	C5	1.8°	0.1°
C9	C8	C7	H7	178.2°	180.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	7.4°	0.2°
C8	C9	C10	H10	172.6°	180.0°
H8	C8	C7	C5	178.2°	180.0°
H8	C8	C7	H7	1.8°	0.1°
H8	C8	C9	C10	179.0°	180.0°
H8	C8	C9	H9	1.0°	0.1°
C4	C5	C7	C11	173.5°	179.8°
C5	C4	C3	N1	177.0°	90.0°
C5	C4	C3	N2	109.0°	120.0°
C5	C4	C3	H4	120.6°	120.0°
C5	C4	N2	H4	118.3°	120.0°
C5	C4	C3	O3	0.8°	90.0°
C4	C5	C7	H7	8.2°	0.0°
C4	C5	C11	C10	165.3°	179.7°
C4	C5	C11	H11	14.7°	0.2°
C5	C4	N2	H2N1	19.3°	59.9°
C5	C4	N2	H2N2	100.8°	53.7°
C7	C5	C4	C3	104.1°	120.0°
C7	C5	C4	N2	150.3°	120.0°
C7	C5	C4	H4	19.2°	0.1°
C7	C5	C11	C10	8.5°	0.5°
C7	C5	C11	H11	171.5°	180.0°
C11	C5	C4	C3	82.0°	60.3°
C11	C5	C4	N2	23.5°	59.7°
C11	C5	C4	H4	154.7°	179.7°
C11	C5	C7	H7	178.4°	179.7°
C5	C11	C10	C9	10.5°	0.5°
C5	C11	C10	H11	180.0°	179.5°
C5	C11	C10	H10	169.5°	179.7°
C1	C6	C12	C16	125.2°	125.2°
C1	C6	C12	S1	120.6°	117.4°
C1	C6	C16	S1	121.5°	125.3°
C1	C6	C12	C2	38.2°	40.5°
C1	C6	C12	N3	76.0°	80.8°
C6	C1	H1C1	H1C2	120.0°	120.0°
C6	C1	H1C1	H1C3	120.0°	119.9°
C6	C1	H1C2	H1C3	120.0°	119.9°
C1	C6	C12	H12	160.2°	159.4°
C1	C6	S1	C13	75.1°	85.9°
C1	C6	C16	H161	66.5°	59.2°
C1	C6	C16	H162	173.5°	179.3°
C1	C6	C16	H163	53.5°	60.7°
C12	C6	C16	S1	116.3°	109.3°
C6	C12	C2	N3	115.0°	122.9°
C6	C12	C2	H12	121.2°	118.3°
C6	C12	C2	O1	106.5°	94.2°
C6	C12	C2	O2	73.0°	85.7°
C6	C12	N3	H12	120.9°	119.3°
C6	C12	N3	C13	18.3°	26.6°
C6	C12	N3	C15	119.5°	133.5°
C12	C6	C1	H1C1	45.7°	175.3°
C12	C6	C1	H1C2	165.7°	64.6°
C12	C6	C1	H1C3	74.2°	55.3°
C12	C6	S1	C13	43.2°	31.5°
C12	C6	C16	H161	171.4°	175.4°
C12	C6	C16	H162	51.4°	55.3°
C12	C6	C16	H163	68.6°	64.7°
C16	C6	C12	C2	87.0°	84.8°
C16	C6	C12	N3	158.8°	153.9°
C16	C6	C1	H1C1	170.0°	59.3°
C16	C6	C1	H1C2	70.1°	60.8°
C16	C6	C1	H1C3	50.0°	179.3°
C16	C6	C12	H12	35.0°	34.1°
C16	C6	S1	C13	162.1°	148.9°
C6	C16	H161	H162	120.0°	120.1°
C6	C16	H161	H163	120.0°	119.9°
C6	C16	H162	H163	120.0°	119.9°
S1	C6	C12	C2	158.7°	157.9°
S1	C6	C12	N3	44.5°	36.6°
C6	S1	C13	N3	32.5°	19.3°
S1	C6	C1	H1C1	72.5°	66.0°
S1	C6	C1	H1C2	47.5°	173.9°
S1	C6	C1	H1C3	167.5°	54.0°
S1	C6	C12	H12	79.3°	83.2°
C6	S1	C13	C14	133.3°	113.4°
C6	S1	C13	H13	101.7°	109.0°
S1	C6	C16	H161	55.1°	66.1°
S1	C6	C16	H162	64.9°	54.0°
S1	C6	C16	H163	175.1°	174.0°
C3	N1	C14	H1	180.0°	180.0°
N1	C3	C4	O3	177.8°	180.0°
N1	C3	C4	N2	68.1°	150.0°
N1	C3	C4	H4	62.3°	30.1°
C3	N1	C14	C13	157.4°	150.0°
C3	N1	C14	C15	53.3°	113.3°
C3	N1	C14	H14	75.0°	18.4°
N1	C14	C13	N3	138.1°	107.7°
N1	C14	C15	N3	139.7°	107.2°
C14	N1	C3	C4	172.0°	180.0°
C14	N1	C3	O3	10.4°	0.0°
N1	C14	C13	C15	123.2°	114.4°
N1	C14	C13	H14	110.2°	131.3°
N1	C14	C13	S1	26.3°	3.9°
N1	C14	C13	H13	89.9°	133.3°
N1	C14	C15	H14	110.2°	131.3°
N1	C14	C15	O4	40.5°	73.5°
H1	N1	C3	C4	8.0°	0.0°
H1	N1	C3	O3	169.6°	180.0°
H1	N1	C14	C13	22.6°	29.9°
H1	N1	C14	C15	126.7°	66.7°
H1	N1	C14	H14	105.0°	161.6°
C12	C2	O1	O2	179.5°	179.9°
C2	C12	N3	H12	121.6°	118.9°
C2	C12	N3	C13	135.7°	148.4°
C2	C12	N3	C15	123.1°	104.6°
C12	C2	O2	H2	180.0°	180.0°
O1	C2	C12	N3	8.6°	28.6°
O1	C2	C12	H12	132.3°	147.4°
O1	C2	O2	H2	0.5°	0.0°
O2	C2	C12	N3	171.9°	151.4°
O2	C2	C12	H12	48.2°	32.6°
C12	N3	C13	C15	122.0°	120.7°
C12	N3	C13	C14	137.7°	113.5°
C12	N3	C13	S1	12.2°	0.9°
C12	N3	C13	H13	101.9°	128.2°
C12	N3	C15	C14	128.1°	113.1°
C12	N3	C15	O4	52.2°	67.6°
C13	N3	C12	H12	102.6°	92.7°
N3	C13	C14	S1	111.8°	103.8°
N3	C13	C14	H13	132.0°	119.0°
N3	C13	S1	H13	134.2°	128.3°
C13	N3	C15	C14	16.3°	7.3°
N3	C13	C14	H14	111.7°	121.0°
C13	N3	C15	O4	163.9°	172.0°
C15	N3	C12	H12	1.5°	14.3°
C15	N3	C13	S1	109.9°	121.7°
C15	N3	C13	H13	136.1°	111.1°
N3	C15	C14	O4	179.8°	179.3°
N3	C15	C14	H14	110.1°	121.5°
C3	C4	N2	H4	120.2°	119.9°
C3	C4	N2	H2N1	102.2°	60.1°
C3	C4	N2	H2N2	137.8°	173.8°
N2	C4	C3	O3	109.7°	30.0°
C4	N2	H2N1	H2N2	120.0°	113.7°
H4	C4	C3	O3	119.9°	150.0°
H4	C4	N2	H2N1	137.6°	180.0°
H4	C4	N2	H2N2	17.5°	66.3°
H1C1	C1	H1C2	H1C3	120.0°	120.0°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	H11	169.5°	180.0°
H9	C9	C10	C11	172.7°	179.8°
H9	C9	C10	H10	7.4°	0.0°
H10	C10	C11	H11	10.5°	0.2°
C14	C13	S1	H13	125.0°	137.6°
C13	C14	C15	H14	125.8°	114.3°
C13	C14	C15	O4	164.5°	172.2°
S1	C13	C14	C15	96.9°	110.5°
S1	C13	C14	H14	136.5°	135.2°
H13	C13	C14	C15	146.9°	112.3°
H13	C13	C14	H14	20.3°	2.0°
H14	C14	C15	O4	69.7°	57.8°
H161	C16	H162	H163	120.0°	119.9°

Definition date:	2003-09-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1UNB