TH3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C2	O2	doub	1.21Å	1.23Å
C2	N3	sing	1.35Å	1.33Å
N3	C4	sing	1.46Å	1.47Å
C4	C5	sing	1.53Å	1.53Å
C5	S6	sing	1.81Å	1.83Å
S6	C7	sing	1.76Å	1.68Å
C7	O7	doub	1.22Å	1.23Å
C7	C8	sing	1.47Å	1.40Å
C8	C9	doub	1.33Å	1.38Å
C9	C10	sing	1.51Å	1.40Å
C10	C11	sing	1.53Å	1.54Å
C11	C12	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.54Å
C13	C14	sing	1.53Å	1.53Å
C14	C15	sing	1.53Å	1.54Å
C15	C16	sing	1.53Å	1.54Å
C16	C17	sing	1.53Å	1.53Å
C17	C18	sing	1.53Å	1.54Å
C18	C19	sing	1.53Å	1.54Å
C19	C20	sing	1.53Å	1.53Å
C20	C21	sing	1.53Å	1.53Å
C21	C22	sing	1.53Å	1.53Å
C1	C7P	sing	1.53Å	30.28Å
C7P	N8P	sing	1.46Å	0.00Å
N8P	C9P	sing	1.35Å	0.00Å
C9P	O9P	doub	1.21Å	0.00Å
C9P	CAP	sing	1.51Å	0.00Å
CAP	OAP	sing	1.43Å	0.00Å
CAP	CBP	sing	1.53Å	0.00Å
CBP	CDP	sing	1.53Å	0.00Å
CBP	CEP	sing	1.53Å	0.00Å
CBP	CCP	sing	1.53Å	0.00Å
CCP	O6A	sing	1.43Å	0.00Å
O6A	P2A	sing	1.61Å	0.00Å
P2A	O4A	doub	1.48Å	0.00Å
P2A	O5A	sing	1.61Å	0.00Å
P2A	O3A	sing	1.61Å	0.00Å
O3A	P1A	sing	1.61Å	0.00Å
P1A	O1A	doub	1.48Å	0.00Å
P1A	O2A	sing	1.61Å	0.00Å
P1A	O5B	sing	1.61Å	0.00Å
O5B	C5B	sing	1.43Å	0.00Å
C5B	C4B	sing	1.53Å	0.00Å
C4B	C3B	sing	1.54Å	0.00Å
C3B	O3B	sing	1.43Å	0.00Å
O3B	P3B	sing	1.61Å	0.00Å
P3B	O7A	doub	1.48Å	0.00Å
P3B	O9A	sing	1.61Å	0.00Å
P3B	O8A	sing	1.61Å	0.00Å
C4B	O4B	sing	1.44Å	0.00Å
O4B	C1B	sing	1.44Å	0.00Å
C1B	N9A	sing	1.47Å	0.00Å
C4A	N9A	sing	1.37Å	0.00Å	Aromatic
N9A	C8A	sing	1.36Å	0.00Å	Aromatic
C8A	N7A	doub	1.30Å	0.00Å	Aromatic
N7A	C5A	sing	1.35Å	0.00Å	Aromatic
C5A	C6A	sing	1.41Å	0.00Å	Aromatic
C6A	N6A	sing	1.38Å	0.00Å
C6A	N1A	doub	1.33Å	0.00Å	Aromatic
N1A	C2A	sing	1.32Å	0.00Å	Aromatic
C2A	N3A	doub	1.32Å	0.00Å	Aromatic
N3A	C4A	sing	1.33Å	0.00Å	Aromatic
C5A	C4A	doub	1.40Å	0.00Å	Aromatic
C3B	C2B	sing	1.55Å	0.00Å
C1B	C2B	sing	1.54Å	0.00Å
C2B	O2B	sing	1.43Å	0.00Å
C1	H1C1	sing	1.09Å	1.10Å
C1	H1C2	sing	1.09Å	1.10Å
N3	H3	sing	0.97Å	1.00Å
C4	H4C1	sing	1.09Å	1.10Å
C4	H4C2	sing	1.09Å	1.10Å
C5	H5C1	sing	1.09Å	1.10Å
C5	H5C2	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C7P	H71	sing	1.09Å	0.00Å
C7P	H72	sing	1.09Å	0.00Å
N8P	HN8	sing	0.97Å	0.00Å
CAP	H10	sing	1.09Å	0.00Å
OAP	HO1	sing	0.97Å	0.00Å
CDP	H131	sing	1.09Å	0.00Å
CDP	H132	sing	1.09Å	0.00Å
CDP	H133	sing	1.09Å	0.00Å
CEP	H141	sing	1.09Å	0.00Å
CEP	H142	sing	1.09Å	0.00Å
CEP	H143	sing	1.09Å	0.00Å
CCP	H121	sing	1.09Å	0.00Å
CCP	H122	sing	1.09Å	0.00Å
O5A	HOA5	sing	0.97Å	0.00Å
O2A	HOA2	sing	0.97Å	0.00Å
C5B	H51A	sing	1.09Å	0.00Å
C5B	H52A	sing	1.09Å	0.00Å
C4B	H4B	sing	1.09Å	0.00Å
C3B	H3B	sing	1.09Å	0.00Å
O9A	HOA9	sing	0.97Å	0.00Å
O8A	HOA8	sing	0.97Å	0.00Å
C1B	H1B	sing	1.09Å	0.00Å
C8A	H8A	sing	1.08Å	0.00Å
N6A	H61A	sing	0.97Å	0.00Å
N6A	H62A	sing	0.97Å	0.00Å
C2A	H2A	sing	1.08Å	0.00Å
C2B	H2B	sing	1.09Å	0.00Å
O2B	HO2A	sing	0.97Å	0.00Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C22	H22C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O2	121.0°	120.0°
C1	C2	N3	115.6°	120.0°
C2	C1	C7P	130.5°	109.5°
C2	C1	H1C1	104.0°	109.4°
C2	C1	H1C2	104.0°	109.5°
O2	C2	N3	123.5°	119.9°
C2	N3	C4	121.9°	120.0°
C2	N3	H3	119.1°	120.0°
N3	C4	C5	109.7°	109.5°
C4	N3	H3	119.0°	120.0°
N3	C4	H4C1	109.4°	109.5°
N3	C4	H4C2	109.4°	109.5°
C4	C5	S6	113.3°	109.5°
C5	C4	H4C1	109.4°	109.4°
C5	C4	H4C2	109.4°	109.4°
C4	C5	H5C1	108.5°	109.5°
C4	C5	H5C2	108.5°	109.5°
C5	S6	C7	101.9°	100.0°
S6	C5	H5C1	108.5°	109.5°
S6	C5	H5C2	108.5°	109.5°
S6	C7	O7	116.6°	120.0°
S6	C7	C8	117.1°	120.0°
O7	C7	C8	126.2°	120.0°
C7	C8	C9	125.3°	120.0°
C7	C8	H8	117.3°	119.9°
C8	C9	C10	118.6°	120.0°
C9	C8	H8	117.3°	120.0°
C8	C9	H9	120.7°	120.0°
C9	C10	C11	107.9°	109.4°
C10	C9	H9	120.7°	120.0°
C9	C10	H101	109.9°	109.5°
C9	C10	H102	109.8°	109.5°
C10	C11	C12	113.5°	109.4°
C11	C10	H101	109.9°	109.5°
C11	C10	H102	109.9°	109.5°
C10	C11	H111	108.5°	109.5°
C10	C11	H112	108.5°	109.5°
C11	C12	C13	111.4°	109.5°
C12	C11	H111	108.5°	109.4°
C12	C11	H112	108.5°	109.5°
C11	C12	H12A	109.0°	109.5°
C11	C12	H12B	109.0°	109.5°
C12	C13	C14	111.2°	109.5°
C13	C12	H12A	109.0°	109.4°
C13	C12	H12B	109.0°	109.5°
C12	C13	H13A	109.0°	109.5°
C12	C13	H13B	109.0°	109.5°
C13	C14	C15	111.9°	109.5°
C14	C13	H13A	109.1°	109.5°
C14	C13	H13B	109.0°	109.5°
C13	C14	H14A	108.9°	109.5°
C13	C14	H14B	108.9°	109.5°
C14	C15	C16	112.1°	109.5°
C15	C14	H14A	108.9°	109.5°
C15	C14	H14B	108.9°	109.5°
C14	C15	H151	108.8°	109.4°
C14	C15	H152	108.8°	109.5°
C15	C16	C17	111.8°	109.5°
C16	C15	H151	108.8°	109.5°
C16	C15	H152	108.8°	109.5°
C15	C16	H161	108.9°	109.5°
C15	C16	H162	108.9°	109.4°
C16	C17	C18	111.9°	109.5°
C17	C16	H161	108.9°	109.5°
C17	C16	H162	108.9°	109.5°
C16	C17	H171	108.8°	109.5°
C16	C17	H172	108.9°	109.5°
C17	C18	C19	112.7°	109.5°
C18	C17	H171	108.9°	109.4°
C18	C17	H172	108.9°	109.5°
C17	C18	H181	108.7°	109.4°
C17	C18	H182	108.7°	109.5°
C18	C19	C20	111.7°	109.5°
C19	C18	H181	108.7°	109.5°
C19	C18	H182	108.7°	109.5°
C18	C19	H191	108.9°	109.4°
C18	C19	H192	108.9°	109.5°
C19	C20	C21	110.7°	109.4°
C20	C19	H191	108.9°	109.5°
C20	C19	H192	108.9°	109.5°
C19	C20	H201	109.2°	109.4°
C19	C20	H202	109.1°	109.5°
C20	C21	C22	111.7°	109.5°
C21	C20	H201	109.2°	109.5°
C21	C20	H202	109.2°	109.5°
C20	C21	H211	108.9°	109.5°
C20	C21	H212	108.9°	109.5°
C22	C21	H211	108.9°	109.4°
C22	C21	H212	108.9°	109.5°
C21	C22	H22A	109.5°	109.5°
C21	C22	H22B	109.5°	109.5°
C21	C22	H22C	109.5°	109.5°
C1	C7P	N8P	90.0°	109.5°
C7P	C1	H1C1	104.0°	109.5°
C7P	C1	H1C2	104.0°	109.5°
C1	C7P	H71	90.0°	109.4°
C1	C7P	H72	90.0°	109.5°
C7P	N8P	C9P	90.0°	120.0°
N8P	C7P	H71	90.0°	109.5°
N8P	C7P	H72	90.0°	109.5°
C7P	N8P	HN8	90.0°	120.1°
N8P	C9P	O9P	90.0°	120.0°
N8P	C9P	CAP	90.0°	120.0°
C9P	N8P	HN8	90.0°	119.9°
O9P	C9P	CAP	90.0°	120.0°
C9P	CAP	OAP	90.0°	109.5°
C9P	CAP	CBP	90.0°	109.4°
C9P	CAP	H10	90.0°	109.5°
OAP	CAP	CBP	90.0°	109.4°
OAP	CAP	H10	90.0°	109.5°
CAP	OAP	HO1	90.0°	114.0°
CAP	CBP	CDP	90.0°	109.5°
CAP	CBP	CEP	90.0°	109.4°
CAP	CBP	CCP	90.0°	109.4°
CBP	CAP	H10	90.0°	109.5°
CDP	CBP	CEP	90.0°	109.5°
CDP	CBP	CCP	90.0°	109.5°
CBP	CDP	H131	90.0°	109.4°
CBP	CDP	H132	90.0°	109.5°
CBP	CDP	H133	90.0°	109.5°
CEP	CBP	CCP	90.0°	109.5°
CBP	CEP	H141	90.0°	109.5°
CBP	CEP	H142	90.0°	109.4°
CBP	CEP	H143	90.0°	109.5°
CBP	CCP	O6A	90.0°	109.4°
CBP	CCP	H121	90.0°	109.5°
CBP	CCP	H122	90.0°	109.5°
CCP	O6A	P2A	90.0°	123.0°
O6A	CCP	H121	90.0°	109.5°
O6A	CCP	H122	90.0°	109.4°
O6A	P2A	O4A	90.0°	109.5°
O6A	P2A	O5A	90.0°	109.5°
O6A	P2A	O3A	90.0°	109.5°
O4A	P2A	O5A	90.0°	109.5°
O4A	P2A	O3A	90.0°	109.4°
O5A	P2A	O3A	90.0°	109.5°
P2A	O5A	HOA5	90.0°	114.0°
P2A	O3A	P1A	90.0°	134.0°
O3A	P1A	O1A	90.0°	109.5°
O3A	P1A	O2A	90.0°	109.5°
O3A	P1A	O5B	90.0°	109.4°
O1A	P1A	O2A	90.0°	109.5°
O1A	P1A	O5B	90.0°	109.5°
O2A	P1A	O5B	90.0°	109.5°
P1A	O2A	HOA2	90.0°	114.0°
P1A	O5B	C5B	90.0°	123.0°
O5B	C5B	C4B	90.0°	109.5°
O5B	C5B	H51A	90.0°	109.5°
O5B	C5B	H52A	90.0°	109.5°
C5B	C4B	C3B	90.0°	110.4°
C5B	C4B	O4B	90.0°	110.4°
C4B	C5B	H51A	90.0°	109.4°
C4B	C5B	H52A	90.0°	109.4°
C5B	C4B	H4B	90.0°	110.3°
C4B	C3B	O3B	90.0°	110.5°
C3B	C4B	O4B	90.0°	104.8°
C4B	C3B	C2B	90.0°	104.1°
C3B	C4B	H4B	90.0°	110.4°
C4B	C3B	H3B	90.0°	110.5°
C3B	O3B	P3B	90.0°	123.0°
O3B	C3B	C2B	90.0°	110.5°
O3B	C3B	H3B	90.0°	110.4°
O3B	P3B	O7A	90.0°	109.5°
O3B	P3B	O9A	90.0°	109.5°
O3B	P3B	O8A	90.0°	109.5°
O7A	P3B	O9A	90.0°	109.5°
O7A	P3B	O8A	90.0°	109.4°
O9A	P3B	O8A	90.0°	109.4°
P3B	O9A	HOA9	90.0°	114.0°
P3B	O8A	HOA8	90.0°	114.0°
C4B	O4B	C1B	90.0°	105.3°
O4B	C4B	H4B	90.0°	110.4°
O4B	C1B	N9A	90.0°	110.4°
O4B	C1B	C2B	90.0°	104.8°
O4B	C1B	H1B	90.0°	110.4°
C1B	N9A	C4A	90.0°	126.2°
C1B	N9A	C8A	90.0°	126.3°
N9A	C1B	C2B	90.0°	110.3°
N9A	C1B	H1B	90.0°	110.4°
C4A	N9A	C8A	90.0°	107.5°
N9A	C4A	N3A	90.0°	134.9°
N9A	C4A	C5A	90.0°	106.0°
N9A	C8A	N7A	90.0°	110.0°
N9A	C8A	H8A	90.0°	125.0°
C8A	N7A	C5A	90.0°	109.5°
N7A	C8A	H8A	90.0°	125.0°
N7A	C5A	C6A	90.0°	134.7°
N7A	C5A	C4A	90.0°	107.1°
C5A	C6A	N6A	90.0°	120.8°
C5A	C6A	N1A	90.0°	118.4°
C6A	C5A	C4A	90.0°	118.2°
N6A	C6A	N1A	90.0°	120.8°
C6A	N6A	H61A	90.0°	120.0°
C6A	N6A	H62A	90.0°	120.0°
C6A	N1A	C2A	90.0°	121.2°
N1A	C2A	N3A	90.0°	122.4°
N1A	C2A	H2A	90.0°	118.8°
C2A	N3A	C4A	90.0°	120.7°
N3A	C2A	H2A	90.0°	118.8°
N3A	C4A	C5A	90.0°	119.1°
C3B	C2B	C1B	90.0°	104.0°
C3B	C2B	O2B	90.0°	110.5°
C2B	C3B	H3B	90.0°	110.6°
C3B	C2B	H2B	90.0°	110.5°
C1B	C2B	O2B	90.0°	110.5°
C2B	C1B	H1B	90.0°	110.4°
C1B	C2B	H2B	90.0°	110.5°
O2B	C2B	H2B	90.0°	110.6°
C2B	O2B	HO2A	90.0°	114.0°
H1C1	C1	H1C2	109.5°	109.5°
H4C1	C4	H4C2	109.5°	109.5°
H5C1	C5	H5C2	109.5°	109.4°
H101	C10	H102	109.5°	109.5°
H111	C11	H112	109.4°	109.6°
H12A	C12	H12B	109.5°	109.5°
H13A	C13	H13B	109.4°	109.5°
H14A	C14	H14B	109.5°	109.4°
H151	C15	H152	109.4°	109.5°
H161	C16	H162	109.5°	109.5°
H171	C17	H172	109.5°	109.5°
H181	C18	H182	109.5°	109.5°
H191	C19	H192	109.5°	109.5°
H201	C20	H202	109.5°	109.5°
H211	C21	H212	109.5°	109.4°
H71	C7P	H72	90.0°	109.5°
H131	CDP	H132	90.0°	109.5°
H131	CDP	H133	90.0°	109.4°
H132	CDP	H133	90.0°	109.5°
H141	CEP	H142	90.0°	109.5°
H141	CEP	H143	90.0°	109.4°
H142	CEP	H143	90.0°	109.5°
H121	CCP	H122	90.0°	109.5°
H51A	C5B	H52A	90.0°	109.5°
H61A	N6A	H62A	90.0°	120.0°
H22A	C22	H22B	109.5°	109.5°
H22A	C22	H22C	109.5°	109.5°
H22B	C22	H22C	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O2	N3	179.8°	180.0°
C1	C2	N3	C4	179.7°	180.0°
C2	C1	C7P	H1C1	122.7°	120.0°
C2	C1	C7P	H1C2	122.7°	120.0°
C2	C1	C7P	N8P	90.0°	180.0°
C2	C1	H1C1	H1C2	110.6°	120.0°
C1	C2	N3	H3	0.3°	0.0°
C2	C1	C7P	H71	90.0°	60.0°
C2	C1	C7P	H72	90.0°	59.9°
O2	C2	N3	C4	0.1°	0.0°
O2	C2	C1	C7P	18.3°	0.0°
O2	C2	C1	H1C1	104.4°	120.0°
O2	C2	C1	H1C2	141.0°	120.0°
O2	C2	N3	H3	179.8°	180.0°
C2	N3	C4	H3	180.0°	180.0°
C2	N3	C4	C5	165.8°	180.0°
N3	C2	C1	C7P	161.6°	180.0°
N3	C2	C1	H1C1	75.7°	60.0°
N3	C2	C1	H1C2	38.9°	60.0°
C2	N3	C4	H4C1	74.2°	60.0°
C2	N3	C4	H4C2	45.8°	60.1°
N3	C4	C5	H4C1	120.0°	120.0°
N3	C4	C5	H4C2	120.0°	120.0°
N3	C4	C5	S6	151.3°	180.0°
N3	C4	H4C1	H4C2	119.9°	120.0°
N3	C4	C5	H5C1	30.7°	60.0°
N3	C4	C5	H5C2	88.1°	60.0°
C4	C5	S6	H5C1	120.6°	120.0°
C4	C5	S6	H5C2	120.6°	120.0°
C4	C5	S6	C7	81.4°	180.0°
C5	C4	N3	H3	14.3°	0.0°
C5	C4	H4C1	H4C2	119.9°	120.0°
C4	C5	H5C1	H5C2	118.2°	120.0°
C5	S6	C7	O7	1.4°	0.0°
C5	S6	C7	C8	177.4°	180.0°
S6	C5	C4	H4C1	88.7°	60.0°
S6	C5	C4	H4C2	31.3°	60.0°
S6	C5	H5C1	H5C2	118.3°	120.0°
S6	C7	O7	C8	178.7°	180.0°
S6	C7	C8	C9	179.0°	180.0°
C7	S6	C5	H5C1	158.0°	60.0°
C7	S6	C5	H5C2	39.2°	60.0°
S6	C7	C8	H8	1.1°	0.0°
O7	C7	C8	C9	0.3°	0.0°
O7	C7	C8	H8	179.7°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	178.2°	180.0°
C7	C8	C9	H9	1.8°	0.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	82.9°	125.0°
C8	C9	C10	H101	36.8°	115.0°
C8	C9	C10	H102	157.4°	5.0°
C9	C10	C11	H101	119.7°	120.0°
C9	C10	C11	H102	119.7°	120.0°
C9	C10	C11	C12	162.0°	180.0°
C10	C9	C8	H8	1.8°	0.0°
C9	C10	H101	H102	120.7°	120.0°
C9	C10	C11	H111	77.4°	60.0°
C9	C10	C11	H112	41.4°	60.1°
C10	C11	C12	H111	120.6°	119.9°
C10	C11	C12	H112	120.6°	120.0°
C10	C11	C12	C13	167.5°	180.0°
C11	C10	C9	H9	97.1°	55.0°
C11	C10	H101	H102	120.8°	120.0°
C10	C11	H111	H112	118.2°	120.1°
C10	C11	C12	H12A	47.2°	60.0°
C10	C11	C12	H12B	72.2°	60.0°
C11	C12	C13	H12A	120.3°	120.0°
C11	C12	C13	H12B	120.3°	120.0°
C11	C12	C13	C14	113.1°	180.0°
C12	C11	C10	H101	42.3°	60.0°
C12	C11	C10	H102	78.3°	60.0°
C12	C11	H111	H112	118.2°	120.0°
C11	C12	H12A	H12B	119.1°	120.0°
C11	C12	C13	H13A	7.2°	60.0°
C11	C12	C13	H13B	126.6°	60.0°
C12	C13	C14	H13A	120.2°	120.0°
C12	C13	C14	H13B	120.3°	120.0°
C12	C13	C14	C15	177.2°	180.0°
C13	C12	C11	H111	71.9°	60.1°
C13	C12	C11	H112	46.9°	60.0°
C13	C12	H12A	H12B	119.1°	120.0°
C12	C13	H13A	H13B	119.2°	120.0°
C12	C13	C14	H14A	62.4°	59.9°
C12	C13	C14	H14B	56.8°	59.9°
C13	C14	C15	H14A	120.4°	120.0°
C13	C14	C15	H14B	120.4°	120.0°
C13	C14	C15	C16	143.1°	180.0°
C14	C13	C12	H12A	126.6°	60.0°
C14	C13	C12	H12B	7.2°	60.0°
C14	C13	H13A	H13B	119.2°	120.0°
C13	C14	H14A	H14B	118.9°	119.9°
C13	C14	C15	H151	96.5°	60.0°
C13	C14	C15	H152	22.7°	60.0°
C14	C15	C16	H151	120.4°	120.0°
C14	C15	C16	H152	120.4°	120.0°
C14	C15	C16	C17	40.8°	180.0°
C15	C14	C13	H13A	57.0°	60.0°
C15	C14	C13	H13B	62.5°	60.0°
C15	C14	H14A	H14B	118.9°	120.0°
C14	C15	H151	H152	118.8°	120.0°
C14	C15	C16	H161	161.2°	60.0°
C14	C15	C16	H162	79.5°	60.0°
C15	C16	C17	H161	120.3°	120.0°
C15	C16	C17	H162	120.4°	119.9°
C15	C16	C17	C18	163.6°	180.0°
C16	C15	C14	H14A	22.7°	60.0°
C16	C15	C14	H14B	96.6°	60.0°
C16	C15	H151	H152	118.8°	120.0°
C15	C16	H161	H162	118.9°	120.0°
C15	C16	C17	H171	43.2°	60.0°
C15	C16	C17	H172	76.0°	60.0°
C16	C17	C18	H171	120.4°	120.0°
C16	C17	C18	H172	120.4°	120.0°
C16	C17	C18	C19	37.3°	180.0°
C17	C16	C15	H151	79.6°	60.0°
C17	C16	C15	H152	161.2°	60.0°
C17	C16	H161	H162	118.9°	120.0°
C16	C17	H171	H172	118.9°	120.0°
C16	C17	C18	H181	157.8°	60.0°
C16	C17	C18	H182	83.2°	60.0°
C17	C18	C19	H181	120.5°	120.0°
C17	C18	C19	H182	120.5°	120.0°
C17	C18	C19	C20	165.2°	180.0°
C18	C17	C16	H161	76.0°	60.0°
C18	C17	C16	H162	43.3°	60.1°
C18	C17	H171	H172	118.9°	120.0°
C17	C18	H181	H182	118.5°	120.0°
C17	C18	C19	H191	74.5°	60.0°
C17	C18	C19	H192	44.9°	60.0°
C18	C19	C20	H191	120.3°	120.0°
C18	C19	C20	H192	120.3°	120.0°
C18	C19	C20	C21	178.4°	180.0°
C19	C18	C17	H171	83.1°	60.0°
C19	C18	C17	H172	157.7°	60.0°
C19	C18	H181	H182	118.5°	120.0°
C18	C19	H191	H192	119.0°	120.0°
C18	C19	C20	H201	61.4°	60.0°
C18	C19	C20	H202	58.2°	60.0°
C19	C20	C21	H201	120.2°	119.9°
C19	C20	C21	H202	120.2°	120.0°
C19	C20	C21	C22	165.8°	180.0°
C20	C19	C18	H181	44.7°	60.0°
C20	C19	C18	H182	74.3°	60.0°
C20	C19	H191	H192	119.0°	120.1°
C19	C20	H201	H202	119.4°	120.0°
C19	C20	C21	H211	45.4°	60.1°
C19	C20	C21	H212	73.9°	59.9°
C20	C21	C22	H211	120.3°	120.0°
C20	C21	C22	H212	120.3°	120.1°
C21	C20	C19	H191	58.1°	60.1°
C21	C20	C19	H192	61.3°	60.0°
C21	C20	H201	H202	119.5°	120.1°
C20	C21	H211	H212	119.0°	120.1°
C20	C21	C22	H22A	180.0°	60.0°
C20	C21	C22	H22B	60.0°	60.0°
C20	C21	C22	H22C	60.0°	179.9°
C22	C21	C20	H201	74.1°	60.0°
C22	C21	C20	H202	45.6°	60.0°
C22	C21	H211	H212	119.0°	120.0°
C21	C22	H22A	H22B	120.0°	120.0°
C21	C22	H22A	H22C	120.0°	120.1°
C21	C22	H22B	H22C	120.0°	120.0°
C1	C7P	N8P	H71	90.0°	119.9°
C1	C7P	N8P	H72	90.0°	120.0°
C1	C7P	N8P	C9P	90.0°	180.0°
C7P	C1	H1C1	H1C2	110.6°	120.0°
C1	C7P	H71	H72	90.0°	120.0°
C1	C7P	N8P	HN8	90.0°	0.0°
C7P	N8P	C9P	HN8	90.0°	180.0°
C7P	N8P	C9P	O9P	90.0°	5.0°
C7P	N8P	C9P	CAP	90.0°	174.9°
N8P	C7P	C1	H1C1	90.0°	60.0°
N8P	C7P	C1	H1C2	90.0°	60.0°
N8P	C7P	H71	H72	90.0°	120.1°
N8P	C9P	O9P	CAP	90.0°	179.9°
N8P	C9P	CAP	OAP	90.0°	7.2°
N8P	C9P	CAP	CBP	90.0°	112.8°
C9P	N8P	C7P	H71	90.0°	60.0°
C9P	N8P	C7P	H72	90.0°	60.0°
N8P	C9P	CAP	H10	90.0°	127.2°
O9P	C9P	CAP	OAP	90.0°	172.7°
O9P	C9P	CAP	CBP	90.0°	67.3°
O9P	C9P	N8P	HN8	90.0°	175.0°
O9P	C9P	CAP	H10	90.0°	52.7°
C9P	CAP	OAP	CBP	90.0°	120.0°
C9P	CAP	OAP	H10	90.0°	120.1°
C9P	CAP	CBP	H10	90.0°	120.1°
C9P	CAP	CBP	CDP	90.0°	54.4°
C9P	CAP	CBP	CEP	90.0°	65.6°
C9P	CAP	CBP	CCP	90.0°	174.4°
CAP	C9P	N8P	HN8	90.0°	5.1°
C9P	CAP	OAP	HO1	90.0°	60.0°
OAP	CAP	CBP	H10	90.0°	120.0°
OAP	CAP	CBP	CDP	90.0°	65.6°
OAP	CAP	CBP	CEP	90.0°	174.4°
OAP	CAP	CBP	CCP	90.0°	54.4°
CAP	CBP	CDP	CEP	90.0°	120.0°
CAP	CBP	CDP	CCP	90.0°	120.0°
CAP	CBP	CEP	CCP	90.0°	120.0°
CAP	CBP	CCP	O6A	90.0°	180.0°
CBP	CAP	OAP	HO1	90.0°	60.0°
CAP	CBP	CDP	H131	90.0°	60.0°
CAP	CBP	CDP	H132	90.0°	180.0°
CAP	CBP	CDP	H133	90.0°	60.0°
CAP	CBP	CEP	H141	90.0°	53.3°
CAP	CBP	CEP	H142	90.0°	173.3°
CAP	CBP	CEP	H143	90.0°	66.7°
CAP	CBP	CCP	H121	90.0°	60.0°
CAP	CBP	CCP	H122	90.0°	60.1°
CDP	CBP	CEP	CCP	90.0°	120.1°
CDP	CBP	CCP	O6A	90.0°	60.0°
CDP	CBP	CAP	H10	90.0°	174.4°
CBP	CDP	H131	H132	90.0°	120.0°
CBP	CDP	H131	H133	90.0°	120.0°
CBP	CDP	H132	H133	90.0°	120.1°
CDP	CBP	CEP	H141	90.0°	173.3°
CDP	CBP	CEP	H142	90.0°	66.7°
CDP	CBP	CEP	H143	90.0°	53.3°
CDP	CBP	CCP	H121	90.0°	180.0°
CDP	CBP	CCP	H122	90.0°	59.9°
CEP	CBP	CCP	O6A	90.0°	60.0°
CEP	CBP	CAP	H10	90.0°	54.4°
CEP	CBP	CDP	H131	90.0°	60.0°
CEP	CBP	CDP	H132	90.0°	60.0°
CEP	CBP	CDP	H133	90.0°	179.9°
CBP	CEP	H141	H142	90.0°	120.0°
CBP	CEP	H141	H143	90.0°	120.0°
CBP	CEP	H142	H143	90.0°	120.0°
CEP	CBP	CCP	H121	90.0°	60.0°
CEP	CBP	CCP	H122	90.0°	180.0°
CBP	CCP	O6A	H121	90.0°	120.0°
CBP	CCP	O6A	H122	90.0°	119.9°
CBP	CCP	O6A	P2A	90.0°	180.0°
CCP	CBP	CAP	H10	90.0°	65.6°
CCP	CBP	CDP	H131	90.0°	180.0°
CCP	CBP	CDP	H132	90.0°	60.0°
CCP	CBP	CDP	H133	90.0°	60.0°
CCP	CBP	CEP	H141	90.0°	66.6°
CCP	CBP	CEP	H142	90.0°	53.3°
CCP	CBP	CEP	H143	90.0°	173.4°
CBP	CCP	H121	H122	90.0°	120.0°
CCP	O6A	P2A	O4A	90.0°	55.0°
CCP	O6A	P2A	O5A	90.0°	65.1°
CCP	O6A	P2A	O3A	90.0°	174.9°
O6A	CCP	H121	H122	90.0°	120.0°
O6A	P2A	O4A	O5A	90.0°	120.0°
O6A	P2A	O4A	O3A	90.0°	120.0°
O6A	P2A	O5A	O3A	90.0°	120.0°
O6A	P2A	O3A	P1A	90.0°	165.0°
P2A	O6A	CCP	H121	90.0°	60.0°
P2A	O6A	CCP	H122	90.0°	60.1°
O6A	P2A	O5A	HOA5	90.0°	59.9°
O4A	P2A	O5A	O3A	90.0°	119.9°
O4A	P2A	O3A	P1A	90.0°	45.0°
O4A	P2A	O5A	HOA5	90.0°	180.0°
O5A	P2A	O3A	P1A	90.0°	74.9°
P2A	O3A	P1A	O1A	90.0°	40.1°
P2A	O3A	P1A	O2A	90.0°	80.0°
P2A	O3A	P1A	O5B	90.0°	160.0°
O3A	P2A	O5A	HOA5	90.0°	60.1°
O3A	P1A	O1A	O2A	90.0°	120.0°
O3A	P1A	O1A	O5B	90.0°	120.0°
O3A	P1A	O2A	O5B	90.0°	120.0°
O3A	P1A	O5B	C5B	90.0°	175.0°
O3A	P1A	O2A	HOA2	90.0°	60.0°
O1A	P1A	O2A	O5B	90.0°	120.0°
O1A	P1A	O5B	C5B	90.0°	55.0°
O1A	P1A	O2A	HOA2	90.0°	180.0°
O2A	P1A	O5B	C5B	90.0°	65.0°
P1A	O5B	C5B	C4B	90.0°	180.0°
O5B	P1A	O2A	HOA2	90.0°	60.0°
P1A	O5B	C5B	H51A	90.0°	60.1°
P1A	O5B	C5B	H52A	90.0°	60.0°
O5B	C5B	C4B	H51A	90.0°	120.0°
O5B	C5B	C4B	H52A	90.0°	120.0°
O5B	C5B	C4B	C3B	90.0°	175.0°
O5B	C5B	C4B	O4B	90.0°	69.6°
O5B	C5B	H51A	H52A	90.0°	120.1°
O5B	C5B	C4B	H4B	90.0°	52.7°
C5B	C4B	C3B	O4B	90.0°	118.8°
C5B	C4B	C3B	H4B	90.0°	122.3°
C5B	C4B	C3B	O3B	90.0°	24.1°
C5B	C4B	O4B	H4B	90.0°	122.3°
C5B	C4B	O4B	C1B	90.0°	159.4°
C5B	C4B	C3B	C2B	90.0°	142.8°
C4B	C5B	H51A	H52A	90.0°	119.9°
C5B	C4B	C3B	H3B	90.0°	98.4°
C4B	C3B	O3B	C2B	90.0°	114.7°
C4B	C3B	O3B	H3B	90.0°	122.5°
C4B	C3B	O3B	P3B	90.0°	119.9°
C3B	C4B	O4B	H4B	90.0°	118.9°
C3B	C4B	O4B	C1B	90.0°	40.5°
C4B	C3B	C2B	H3B	90.0°	118.7°
C4B	C3B	C2B	C1B	90.0°	0.0°
C4B	C3B	C2B	O2B	90.0°	118.6°
C3B	C4B	C5B	H51A	90.0°	55.0°
C3B	C4B	C5B	H52A	90.0°	65.0°
C4B	C3B	C2B	H2B	90.0°	118.7°
C3B	O3B	P3B	O7A	90.0°	55.0°
C3B	O3B	P3B	O9A	90.0°	175.0°
C3B	O3B	P3B	O8A	90.0°	65.0°
O3B	C3B	C4B	O4B	90.0°	94.7°
O3B	C3B	C2B	H3B	90.0°	122.6°
O3B	C3B	C2B	C1B	90.0°	118.7°
O3B	C3B	C2B	O2B	90.0°	122.7°
O3B	C3B	C4B	H4B	90.0°	146.4°
O3B	C3B	C2B	H2B	90.0°	0.0°
O3B	P3B	O7A	O9A	90.0°	120.0°
O3B	P3B	O7A	O8A	90.0°	120.0°
O3B	P3B	O9A	O8A	90.0°	120.0°
P3B	O3B	C3B	C2B	90.0°	125.3°
P3B	O3B	C3B	H3B	90.0°	2.6°
O3B	P3B	O9A	HOA9	90.0°	180.0°
O3B	P3B	O8A	HOA8	90.0°	59.9°
O7A	P3B	O9A	O8A	90.0°	120.0°
O7A	P3B	O9A	HOA9	90.0°	59.9°
O7A	P3B	O8A	HOA8	90.0°	179.9°
O9A	P3B	O8A	HOA8	90.0°	60.1°
O8A	P3B	O9A	HOA9	90.0°	60.0°
C4B	O4B	C1B	N9A	90.0°	78.3°
O4B	C4B	C3B	C2B	90.0°	24.0°
C4B	O4B	C1B	C2B	90.0°	40.5°
O4B	C4B	C5B	H51A	90.0°	170.4°
O4B	C4B	C5B	H52A	90.0°	50.4°
O4B	C4B	C3B	H3B	90.0°	142.8°
C4B	O4B	C1B	H1B	90.0°	159.4°
O4B	C1B	N9A	C2B	90.0°	115.4°
O4B	C1B	N9A	H1B	90.0°	122.3°
O4B	C1B	N9A	C4A	90.0°	161.2°
O4B	C1B	N9A	C8A	90.0°	19.0°
O4B	C1B	C2B	C3B	90.0°	23.9°
O4B	C1B	C2B	H1B	90.0°	118.9°
O4B	C1B	C2B	O2B	90.0°	142.6°
C1B	O4B	C4B	H4B	90.0°	78.4°
O4B	C1B	C2B	H2B	90.0°	94.7°
C1B	N9A	C4A	C8A	90.0°	179.8°
C1B	N9A	C8A	N7A	90.0°	180.0°
C1B	N9A	C4A	N3A	90.0°	0.8°
C1B	N9A	C4A	C5A	90.0°	179.8°
N9A	C1B	C2B	C3B	90.0°	94.9°
N9A	C1B	C2B	H1B	90.0°	122.3°
N9A	C1B	C2B	O2B	90.0°	23.8°
C1B	N9A	C8A	H8A	90.0°	0.1°
N9A	C1B	C2B	H2B	90.0°	146.5°
C4A	N9A	C8A	N7A	90.0°	0.2°
N9A	C4A	C5A	N7A	90.0°	0.4°
N9A	C4A	C5A	C6A	90.0°	179.8°
N9A	C4A	N3A	C2A	90.0°	179.6°
N9A	C4A	N3A	C5A	90.0°	178.9°
C4A	N9A	C1B	C2B	90.0°	83.4°
C4A	N9A	C1B	H1B	90.0°	38.9°
C4A	N9A	C8A	H8A	90.0°	179.7°
N9A	C8A	N7A	H8A	90.0°	180.0°
N9A	C8A	N7A	C5A	90.0°	0.0°
C8A	N9A	C4A	N3A	90.0°	179.4°
C8A	N9A	C4A	C5A	90.0°	0.4°
C8A	N9A	C1B	C2B	90.0°	96.3°
C8A	N9A	C1B	H1B	90.0°	141.3°
C8A	N7A	C5A	C6A	90.0°	180.0°
C8A	N7A	C5A	C4A	90.0°	0.2°
N7A	C5A	C6A	C4A	90.0°	179.7°
N7A	C5A	C6A	N6A	90.0°	0.1°
N7A	C5A	C6A	N1A	90.0°	180.0°
N7A	C5A	C4A	N3A	90.0°	179.6°
C5A	N7A	C8A	H8A	90.0°	180.0°
C5A	C6A	N6A	N1A	90.0°	179.9°
C5A	C6A	N1A	C2A	90.0°	0.1°
C6A	C5A	C4A	N3A	90.0°	0.6°
C5A	C6A	N6A	H61A	90.0°	0.1°
C5A	C6A	N6A	H62A	90.0°	180.0°
N6A	C6A	N1A	C2A	90.0°	180.0°
N6A	C6A	C5A	C4A	90.0°	179.7°
C6A	N6A	H61A	H62A	90.0°	179.9°
C6A	N1A	C2A	N3A	90.0°	0.0°
N1A	C6A	C5A	C4A	90.0°	0.2°
N1A	C6A	N6A	H61A	90.0°	180.0°
N1A	C6A	N6A	H62A	90.0°	0.1°
C6A	N1A	C2A	H2A	90.0°	180.0°
N1A	C2A	N3A	H2A	90.0°	180.0°
N1A	C2A	N3A	C4A	90.0°	0.4°
C2A	N3A	C4A	C5A	90.0°	0.7°
C4A	N3A	C2A	H2A	90.0°	179.7°
C3B	C2B	C1B	O2B	90.0°	118.7°
C3B	C2B	C1B	H2B	90.0°	118.6°
C3B	C2B	O2B	H2B	90.0°	122.6°
C2B	C3B	C4B	H4B	90.0°	94.9°
C3B	C2B	C1B	H1B	90.0°	142.8°
C3B	C2B	O2B	HO2A	90.0°	180.0°
C1B	C2B	O2B	H2B	90.0°	122.7°
C1B	C2B	C3B	H3B	90.0°	118.7°
C1B	C2B	O2B	HO2A	90.0°	65.4°
O2B	C2B	C3B	H3B	90.0°	0.0°
O2B	C2B	C1B	H1B	90.0°	98.5°
H1C1	C1	C7P	H71	90.0°	180.0°
H1C1	C1	C7P	H72	90.0°	60.0°
H1C2	C1	C7P	H71	90.0°	60.0°
H1C2	C1	C7P	H72	90.0°	180.0°
H3	N3	C4	H4C1	105.8°	120.0°
H3	N3	C4	H4C2	134.3°	120.0°
H4C1	C4	C5	H5C1	150.8°	180.0°
H4C1	C4	C5	H5C2	31.9°	60.0°
H4C2	C4	C5	H5C1	89.3°	60.0°
H4C2	C4	C5	H5C2	151.9°	180.0°
H8	C8	C9	H9	178.2°	180.0°
H9	C9	C10	H101	143.1°	65.0°
H9	C9	C10	H102	22.6°	175.0°
H101	C10	C11	H111	162.9°	180.0°
H101	C10	C11	H112	78.3°	59.9°
H102	C10	C11	H111	42.3°	59.9°
H102	C10	C11	H112	161.1°	179.9°
H111	C11	C12	H12A	167.8°	180.0°
H111	C11	C12	H12B	48.4°	59.9°
H112	C11	C12	H12A	73.4°	60.0°
H112	C11	C12	H12B	167.2°	180.0°
H12A	C12	C13	H13A	113.1°	180.0°
H12A	C12	C13	H13B	6.3°	60.0°
H12B	C12	C13	H13A	127.5°	60.0°
H12B	C12	C13	H13B	113.1°	180.0°
H13A	C13	C14	H14A	177.3°	179.9°
H13A	C13	C14	H14B	63.4°	60.1°
H13B	C13	C14	H14A	57.9°	60.1°
H13B	C13	C14	H14B	177.1°	179.9°
H14A	C14	C15	H151	143.1°	180.0°
H14A	C14	C15	H152	97.7°	60.0°
H14B	C14	C15	H151	23.9°	60.1°
H14B	C14	C15	H152	143.0°	180.0°
H151	C15	C16	H161	40.8°	180.0°
H151	C15	C16	H162	160.1°	60.0°
H152	C15	C16	H161	78.4°	60.0°
H152	C15	C16	H162	40.9°	180.0°
H161	C16	C17	H171	163.6°	180.0°
H161	C16	C17	H172	44.3°	60.0°
H162	C16	C17	H171	77.1°	59.9°
H162	C16	C17	H172	163.6°	179.9°
H171	C17	C18	H181	37.4°	180.0°
H171	C17	C18	H182	156.5°	60.0°
H172	C17	C18	H181	81.9°	60.0°
H172	C17	C18	H182	37.2°	180.0°
H181	C18	C19	H191	165.0°	179.9°
H181	C18	C19	H192	75.6°	60.0°
H182	C18	C19	H191	46.0°	60.0°
H182	C18	C19	H192	165.3°	180.0°
H191	C19	C20	H201	178.3°	180.0°
H191	C19	C20	H202	62.1°	60.0°
H192	C19	C20	H201	58.9°	60.0°
H192	C19	C20	H202	178.6°	180.0°
H201	C20	C21	H211	165.6°	180.0°
H201	C20	C21	H212	46.3°	60.0°
H202	C20	C21	H211	74.7°	59.9°
H202	C20	C21	H212	166.0°	179.9°
H211	C21	C22	H22A	59.7°	180.0°
H211	C21	C22	H22B	179.6°	60.0°
H211	C21	C22	H22C	60.3°	59.9°
H212	C21	C22	H22A	59.7°	60.1°
H212	C21	C22	H22B	60.3°	179.9°
H212	C21	C22	H22C	179.7°	60.0°
H71	C7P	N8P	HN8	90.0°	119.9°
H72	C7P	N8P	HN8	90.0°	120.0°
H10	CAP	OAP	HO1	90.0°	180.0°
H131	CDP	H132	H133	90.0°	120.0°
H141	CEP	H142	H143	90.0°	120.0°
H51A	C5B	C4B	H4B	90.0°	67.3°
H52A	C5B	C4B	H4B	90.0°	172.7°
H4B	C4B	C3B	H3B	90.0°	23.9°
H3B	C3B	C2B	H2B	90.0°	122.7°
H1B	C1B	C2B	H2B	90.0°	24.2°
H2B	C2B	O2B	HO2A	90.0°	57.3°
H22A	C22	H22B	H22C	120.0°	120.0°

Definition date:	2007-03-30
Last modified:	2017-12-20
Release status:	REL
Processing site:	RCSB