AO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	0.00Å	Aromatic
C1	C13	sing	1.41Å	0.00Å	Aromatic
C1	H1	sing	1.08Å	0.00Å
C2	C3	sing	1.40Å	0.00Å	Aromatic
C2	H2	sing	1.08Å	0.00Å
C3	C4	doub	1.38Å	0.00Å	Aromatic
C3	N15	sing	1.39Å	0.00Å
C4	C11	sing	1.41Å	0.00Å	Aromatic
C4	H4	sing	1.08Å	0.00Å
C5	C6	doub	1.38Å	0.00Å	Aromatic
C5	C14	sing	1.41Å	0.00Å	Aromatic
C5	H5	sing	1.08Å	0.00Å
C6	C7	sing	1.40Å	0.00Å	Aromatic
C6	N16	sing	1.39Å	0.00Å
C7	C8	doub	1.36Å	0.00Å	Aromatic
C7	H7	sing	1.08Å	0.00Å
C8	C12	sing	1.41Å	0.00Å	Aromatic
C8	H8	sing	1.08Å	0.00Å
C9	C12	doub	1.40Å	0.00Å	Aromatic
C9	C13	sing	1.40Å	0.00Å	Aromatic
C9	H9	sing	1.08Å	0.00Å
N10	C11	sing	1.33Å	0.00Å	Aromatic
N10	C14	doub	1.33Å	0.00Å	Aromatic
N10	H10	sing	0.97Å	0.00Å
C11	C13	doub	1.47Å	0.00Å	Aromatic
C12	C14	sing	1.47Å	0.00Å	Aromatic
N15	CX7	sing	1.46Å	0.00Å
N15	CX8	sing	1.47Å	0.00Å
CX7	H151	sing	1.09Å	0.00Å
CX7	H152	sing	1.09Å	0.00Å
CX7	H153	sing	1.09Å	0.00Å
CX8	H154	sing	1.09Å	0.00Å
CX8	H155	sing	1.09Å	0.00Å
CX8	H156	sing	1.09Å	0.00Å
N16	CXH	sing	1.46Å	0.00Å
N16	CXI	sing	1.47Å	0.00Å
CXH	H161	sing	1.09Å	0.00Å
CXH	H162	sing	1.09Å	0.00Å
CXH	H163	sing	1.09Å	0.00Å
CXI	H164	sing	1.09Å	0.00Å
CXI	H165	sing	1.09Å	0.00Å
CXI	H166	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C13	90.0°	119.8°
C2	C1	H1	90.0°	120.1°
C1	C2	C3	90.0°	121.4°
C1	C2	H2	90.0°	119.3°
C13	C1	H1	90.0°	120.1°
C1	C13	C9	90.0°	121.2°
C1	C13	C11	90.0°	119.2°
C3	C2	H2	90.0°	119.3°
C2	C3	C4	90.0°	121.5°
C2	C3	N15	90.0°	119.2°
C4	C3	N15	90.0°	119.3°
C3	C4	C11	90.0°	119.5°
C3	C4	H4	90.0°	120.2°
C3	N15	CX7	90.0°	120.0°
C3	N15	CX8	90.0°	120.0°
C11	C4	H4	90.0°	120.3°
C4	C11	N10	90.0°	120.7°
C4	C11	C13	90.0°	118.5°
C6	C5	C14	90.0°	119.5°
C6	C5	H5	90.0°	120.3°
C5	C6	C7	90.0°	121.5°
C5	C6	N16	90.0°	119.3°
C14	C5	H5	90.0°	120.3°
C5	C14	N10	90.0°	120.7°
C5	C14	C12	90.0°	118.5°
C7	C6	N16	90.0°	119.2°
C6	C7	C8	90.0°	121.5°
C6	C7	H7	90.0°	119.3°
C6	N16	CXH	90.0°	120.0°
C6	N16	CXI	90.0°	120.0°
C8	C7	H7	90.0°	119.3°
C7	C8	C12	90.0°	119.7°
C7	C8	H8	90.0°	120.1°
C12	C8	H8	90.0°	120.2°
C8	C12	C9	90.0°	121.2°
C8	C12	C14	90.0°	119.3°
C12	C9	C13	90.0°	117.9°
C12	C9	H9	90.0°	121.0°
C9	C12	C14	90.0°	119.6°
C13	C9	H9	90.0°	121.0°
C9	C13	C11	90.0°	119.6°
C11	N10	C14	90.0°	121.4°
C11	N10	H10	90.0°	119.3°
N10	C11	C13	90.0°	120.7°
C14	N10	H10	90.0°	119.3°
N10	C14	C12	90.0°	120.7°
CX7	N15	CX8	90.0°	120.0°
N15	CX7	H151	90.0°	109.5°
N15	CX7	H152	90.0°	109.5°
N15	CX7	H153	90.0°	109.5°
N15	CX8	H154	90.0°	109.4°
N15	CX8	H155	90.0°	109.5°
N15	CX8	H156	90.0°	109.5°
H151	CX7	H152	90.0°	109.4°
H151	CX7	H153	90.0°	109.5°
H152	CX7	H153	90.0°	109.5°
H154	CX8	H155	90.0°	109.5°
H154	CX8	H156	90.0°	109.5°
H155	CX8	H156	90.0°	109.4°
CXH	N16	CXI	90.0°	120.0°
N16	CXH	H161	90.0°	109.5°
N16	CXH	H162	90.0°	109.4°
N16	CXH	H163	90.0°	109.5°
N16	CXI	H164	90.0°	109.4°
N16	CXI	H165	90.0°	109.5°
N16	CXI	H166	90.0°	109.5°
H161	CXH	H162	90.0°	109.5°
H161	CXH	H163	90.0°	109.5°
H162	CXH	H163	90.0°	109.5°
H164	CXI	H165	90.0°	109.5°
H164	CXI	H166	90.0°	109.5°
H165	CXI	H166	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C13	H1	90.0°	180.0°
C1	C2	C3	H2	90.0°	180.0°
C1	C2	C3	C4	90.0°	0.3°
C1	C2	C3	N15	90.0°	180.0°
C2	C1	C13	C9	90.0°	180.0°
C2	C1	C13	C11	90.0°	0.1°
C13	C1	C2	C3	90.0°	0.0°
C13	C1	C2	H2	90.0°	179.9°
C1	C13	C11	C4	90.0°	0.3°
C1	C13	C9	C12	90.0°	180.0°
C1	C13	C9	C11	90.0°	179.9°
C1	C13	C9	H9	90.0°	0.1°
C1	C13	C11	N10	90.0°	180.0°
H1	C1	C2	C3	90.0°	180.0°
H1	C1	C2	H2	90.0°	0.0°
H1	C1	C13	C9	90.0°	0.1°
H1	C1	C13	C11	90.0°	180.0°
C2	C3	C4	N15	90.0°	179.7°
C2	C3	C4	C11	90.0°	0.6°
C2	C3	C4	H4	90.0°	179.7°
C2	C3	N15	CX7	90.0°	0.0°
C2	C3	N15	CX8	90.0°	180.0°
H2	C2	C3	C4	90.0°	179.7°
H2	C2	C3	N15	90.0°	0.0°
C3	C4	C11	H4	90.0°	179.7°
C3	C4	C11	N10	90.0°	179.7°
C3	C4	C11	C13	90.0°	0.6°
C4	C3	N15	CX7	90.0°	179.7°
C4	C3	N15	CX8	90.0°	0.3°
N15	C3	C4	C11	90.0°	179.7°
N15	C3	C4	H4	90.0°	0.0°
C3	N15	CX7	CX8	90.0°	180.0°
C3	N15	CX7	H151	90.0°	180.0°
C3	N15	CX7	H152	90.0°	60.0°
C3	N15	CX7	H153	90.0°	60.0°
C3	N15	CX8	H154	90.0°	180.0°
C3	N15	CX8	H155	90.0°	59.9°
C3	N15	CX8	H156	90.0°	60.0°
C4	C11	C13	C9	90.0°	179.8°
C4	C11	N10	C13	90.0°	179.7°
C4	C11	N10	C14	90.0°	179.7°
C4	C11	N10	H10	90.0°	0.3°
H4	C4	C11	N10	90.0°	0.0°
H4	C4	C11	C13	90.0°	179.7°
C6	C5	C14	H5	90.0°	179.9°
C5	C6	C7	N16	90.0°	180.0°
C5	C6	C7	C8	90.0°	0.0°
C5	C6	C7	H7	90.0°	179.9°
C6	C5	C14	N10	90.0°	180.0°
C6	C5	C14	C12	90.0°	0.0°
C5	C6	N16	CXH	90.0°	174.2°
C5	C6	N16	CXI	90.0°	5.9°
C14	C5	C6	C7	90.0°	0.0°
C14	C5	C6	N16	90.0°	180.0°
C5	C14	C12	C8	90.0°	0.0°
C5	C14	C12	C9	90.0°	179.9°
C5	C14	N10	C11	90.0°	180.0°
C5	C14	N10	C12	90.0°	180.0°
C5	C14	N10	H10	90.0°	0.0°
H5	C5	C6	C7	90.0°	179.9°
H5	C5	C6	N16	90.0°	0.1°
H5	C5	C14	N10	90.0°	0.0°
H5	C5	C14	C12	90.0°	180.0°
C6	C7	C8	H7	90.0°	179.9°
C6	C7	C8	C12	90.0°	0.0°
C6	C7	C8	H8	90.0°	179.9°
C7	C6	N16	CXH	90.0°	5.8°
C7	C6	N16	CXI	90.0°	174.1°
N16	C6	C7	C8	90.0°	180.0°
N16	C6	C7	H7	90.0°	0.1°
C6	N16	CXH	CXI	90.0°	180.0°
C6	N16	CXH	H161	90.0°	5.1°
C6	N16	CXH	H162	90.0°	125.1°
C6	N16	CXH	H163	90.0°	115.0°
C6	N16	CXI	H164	90.0°	90.0°
C6	N16	CXI	H165	90.0°	150.0°
C6	N16	CXI	H166	90.0°	30.0°
C7	C8	C12	H8	90.0°	180.0°
C7	C8	C12	C9	90.0°	180.0°
C7	C8	C12	C14	90.0°	0.1°
H7	C7	C8	C12	90.0°	180.0°
H7	C7	C8	H8	90.0°	0.0°
C8	C12	C9	C14	90.0°	179.9°
C8	C12	C9	C13	90.0°	180.0°
C8	C12	C9	H9	90.0°	0.1°
C8	C12	C14	N10	90.0°	179.9°
H8	C8	C12	C9	90.0°	0.0°
H8	C8	C12	C14	90.0°	179.9°
C12	C9	C13	H9	90.0°	179.9°
C9	C12	C14	N10	90.0°	0.0°
C12	C9	C13	C11	90.0°	0.1°
C9	C13	C11	N10	90.0°	0.1°
C13	C9	C12	C14	90.0°	0.1°
H9	C9	C13	C11	90.0°	180.0°
H9	C9	C12	C14	90.0°	180.0°
C11	N10	C14	H10	90.0°	180.0°
C11	N10	C14	C12	90.0°	0.0°
C14	N10	C11	C13	90.0°	0.0°
H10	N10	C11	C13	90.0°	180.0°
H10	N10	C14	C12	90.0°	180.0°
N15	CX7	H151	H152	90.0°	120.0°
N15	CX7	H151	H153	90.0°	120.1°
N15	CX7	H152	H153	90.0°	120.1°
CX7	N15	CX8	H154	90.0°	0.1°
CX7	N15	CX8	H155	90.0°	120.0°
CX7	N15	CX8	H156	90.0°	120.0°
CX8	N15	CX7	H151	90.0°	0.1°
CX8	N15	CX7	H152	90.0°	120.0°
CX8	N15	CX7	H153	90.0°	120.0°
N15	CX8	H154	H155	90.0°	120.1°
N15	CX8	H154	H156	90.0°	120.0°
N15	CX8	H155	H156	90.0°	120.0°
H151	CX7	H152	H153	90.0°	119.9°
H154	CX8	H155	H156	90.0°	120.0°
N16	CXH	H161	H162	90.0°	120.0°
N16	CXH	H161	H163	90.0°	120.0°
N16	CXH	H162	H163	90.0°	120.0°
CXH	N16	CXI	H164	90.0°	90.0°
CXH	N16	CXI	H165	90.0°	30.0°
CXH	N16	CXI	H166	90.0°	150.0°
CXI	N16	CXH	H161	90.0°	174.9°
CXI	N16	CXH	H162	90.0°	54.9°
CXI	N16	CXH	H163	90.0°	65.0°
N16	CXI	H164	H165	90.0°	120.0°
N16	CXI	H164	H166	90.0°	120.0°
N16	CXI	H165	H166	90.0°	120.0°
H161	CXH	H162	H163	90.0°	120.0°
H164	CXI	H165	H166	90.0°	120.0°

Release date:	2016-03-30
Definition date:	1999-07-08
Last modified:	2016-03-25
Release status:	REL
Processing site:	RCSB