007

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.55Å	1.52Å
C1	C3	sing	1.54Å	1.55Å
C1	H1C1	sing	1.09Å	1.11Å
C1	H1C2	sing	1.09Å	1.12Å
C2	C4	sing	1.55Å	1.52Å
C2	H2C1	sing	1.09Å	1.12Å
C2	H2C2	sing	1.09Å	1.12Å
C3	C5	sing	1.54Å	1.55Å
C3	C6	sing	1.51Å	1.59Å
C3	C12	sing	1.53Å	1.56Å
C4	C5	sing	1.54Å	1.53Å
C4	H4C1	sing	1.09Å	1.11Å
C4	H4C2	sing	1.09Å	1.11Å
C5	H5C1	sing	1.09Å	1.11Å
C5	H5C2	sing	1.09Å	1.11Å
C6	C7	sing	1.38Å	1.43Å	Aromatic
C6	C8	doub	1.38Å	1.43Å	Aromatic
C7	C9	doub	1.38Å	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C10	sing	1.38Å	1.41Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C11	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	H11	sing	1.08Å	1.10Å
C12	N13	sing	1.47Å	1.47Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
N13	H131	sing	1.01Å	1.02Å
N13	H132	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	107.8°	104.2°
C2	C1	H1C1	112.8°	110.5°
C2	C1	H1C2	112.8°	110.5°
C1	C2	C4	106.9°	102.7°
C1	C2	H2C1	113.2°	110.7°
C1	C2	H2C2	113.2°	110.8°
C3	C1	H1C1	112.8°	110.5°
C3	C1	H1C2	112.8°	110.5°
C1	C3	C5	102.9°	106.6°
C1	C3	C6	113.8°	110.1°
C1	C3	C12	107.9°	110.0°
H1C1	C1	H1C2	97.6°	110.5°
C4	C2	H2C1	113.2°	110.7°
C4	C2	H2C2	113.2°	110.8°
C2	C4	C5	107.0°	104.2°
C2	C4	H4C1	113.1°	110.5°
C2	C4	H4C2	113.1°	110.5°
H2C1	C2	H2C2	97.3°	110.8°
C5	C3	C6	110.0°	110.1°
C5	C3	C12	111.3°	110.1°
C3	C5	C4	108.3°	106.6°
C3	C5	H5C1	112.6°	110.1°
C3	C5	H5C2	112.7°	110.0°
C6	C3	C12	110.7°	110.0°
C3	C6	C7	120.1°	120.0°
C3	C6	C8	122.3°	120.0°
C3	C12	N13	115.0°	109.5°
C3	C12	H121	110.2°	109.4°
C3	C12	H122	110.2°	109.4°
C5	C4	H4C1	113.1°	110.5°
C5	C4	H4C2	113.2°	110.5°
C4	C5	H5C1	112.7°	110.1°
C4	C5	H5C2	112.6°	110.0°
H4C1	C4	H4C2	97.3°	110.5°
H5C1	C5	H5C2	97.8°	110.0°
C7	C6	C8	117.6°	120.0°
C6	C7	C9	120.8°	120.0°
C6	C7	H7	119.6°	120.0°
C6	C8	C10	121.3°	120.0°
C6	C8	H8	119.4°	120.0°
C9	C7	H7	119.6°	120.0°
C7	C9	C11	120.3°	120.0°
C7	C9	H9	119.9°	120.0°
C10	C8	H8	119.3°	120.0°
C8	C10	C11	119.9°	120.0°
C8	C10	H10	120.1°	120.0°
C11	C9	H9	119.8°	120.0°
C9	C11	C10	120.1°	120.0°
C9	C11	H11	119.9°	120.0°
C11	C10	H10	120.1°	120.0°
C10	C11	H11	119.9°	120.0°
N13	C12	H121	110.2°	109.5°
N13	C12	H122	110.2°	109.4°
C12	N13	H131	103.3°	106.7°
C12	N13	H132	103.3°	106.7°
H121	C12	H122	100.0°	109.5°
H131	N13	H132	105.2°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1C1	125.3°	118.7°
C2	C1	C3	H1C2	125.3°	118.6°
C2	C1	H1C1	H1C2	118.7°	122.6°
C1	C2	C4	H2C1	125.3°	118.3°
C1	C2	C4	H2C2	125.3°	118.4°
C1	C2	H2C1	H2C2	119.1°	123.4°
C2	C1	C3	C5	26.9°	23.6°
C2	C1	C3	C6	145.9°	143.0°
C2	C1	C3	C12	90.8°	95.7°
C1	C2	C4	C5	5.2°	38.0°
C1	C2	C4	H4C1	120.1°	80.7°
C1	C2	C4	H4C2	130.5°	156.7°
C3	C1	H1C1	H1C2	118.8°	122.6°
C3	C1	C2	C4	20.4°	38.0°
C3	C1	C2	H2C1	145.7°	156.2°
C3	C1	C2	H2C2	104.9°	80.4°
C1	C3	C5	C6	121.6°	119.3°
C1	C3	C5	C12	115.3°	119.3°
C1	C3	C6	C12	121.7°	121.4°
C1	C3	C5	C4	23.6°	0.0°
C1	C3	C5	H5C1	148.9°	119.3°
C1	C3	C5	H5C2	101.6°	119.3°
C1	C3	C6	C7	30.5°	26.9°
C1	C3	C6	C8	149.5°	152.8°
C1	C3	C12	N13	115.1°	174.7°
C1	C3	C12	H121	119.7°	65.3°
C1	C3	C12	H122	10.2°	54.7°
H1C1	C1	C2	C4	145.7°	80.7°
H1C1	C1	C2	H2C1	89.0°	37.6°
H1C1	C1	C2	H2C2	20.4°	160.9°
H1C1	C1	C3	C5	152.2°	95.1°
H1C1	C1	C3	C6	88.8°	24.3°
H1C1	C1	C3	C12	34.4°	145.6°
H1C2	C1	C2	C4	104.9°	156.6°
H1C2	C1	C2	H2C1	20.4°	85.1°
H1C2	C1	C2	H2C2	129.9°	38.3°
H1C2	C1	C3	C5	98.4°	142.2°
H1C2	C1	C3	C6	20.7°	98.4°
H1C2	C1	C3	C12	143.9°	23.0°
C4	C2	H2C1	H2C2	119.1°	123.3°
C2	C4	C5	C3	11.9°	23.7°
C2	C4	C5	H4C1	125.2°	118.7°
C2	C4	C5	H4C2	125.2°	118.7°
C2	C4	H4C1	H4C2	119.1°	122.6°
C2	C4	C5	H5C1	137.2°	95.7°
C2	C4	C5	H5C2	113.4°	142.9°
H2C1	C2	C4	C5	130.5°	156.2°
H2C1	C2	C4	H4C1	5.2°	37.6°
H2C1	C2	C4	H4C2	104.3°	85.1°
H2C2	C2	C4	C5	120.1°	80.4°
H2C2	C2	C4	H4C1	114.7°	160.9°
H2C2	C2	C4	H4C2	5.2°	38.3°
C5	C3	C6	C12	123.4°	121.4°
C3	C5	C4	H5C1	125.3°	119.3°
C3	C5	C4	H5C2	125.3°	119.3°
C3	C5	C4	H4C1	137.2°	95.0°
C3	C5	C4	H4C2	113.3°	142.3°
C3	C5	H5C1	H5C2	118.6°	121.4°
C5	C3	C6	C7	145.4°	144.1°
C5	C3	C6	C8	34.7°	35.6°
C5	C3	C12	N13	132.8°	57.5°
C5	C3	C12	H121	7.5°	177.6°
C5	C3	C12	H122	102.0°	62.4°
C6	C3	C5	C4	145.3°	119.3°
C6	C3	C5	H5C1	89.4°	121.3°
C6	C3	C5	H5C2	20.0°	0.0°
C3	C6	C7	C8	179.9°	179.7°
C3	C6	C7	C9	179.9°	180.0°
C3	C6	C7	H7	0.1°	0.1°
C3	C6	C8	C10	180.0°	179.8°
C3	C6	C8	H8	0.0°	0.3°
C6	C3	C12	N13	10.1°	63.9°
C6	C3	C12	H121	115.2°	56.1°
C6	C3	C12	H122	135.3°	176.1°
C12	C3	C5	C4	91.6°	119.3°
C12	C3	C5	H5C1	33.6°	0.1°
C12	C3	C5	H5C2	143.1°	121.4°
C12	C3	C6	C7	91.1°	94.4°
C12	C3	C6	C8	88.8°	85.9°
C3	C12	N13	H121	125.3°	120.0°
C3	C12	N13	H122	125.3°	119.9°
C3	C12	H121	H122	116.0°	120.0°
C3	C12	N13	H131	81.9°	173.9°
C3	C12	N13	H132	168.6°	72.4°
C5	C4	H4C1	H4C2	119.1°	122.6°
C4	C5	H5C1	H5C2	118.6°	121.4°
H4C1	C4	C5	H5C1	97.6°	145.6°
H4C1	C4	C5	H5C2	11.8°	24.2°
H4C2	C4	C5	H5C1	11.9°	23.0°
H4C2	C4	C5	H5C2	121.4°	98.4°
C6	C7	C9	H7	180.0°	180.0°
C7	C6	C8	C10	0.1°	0.5°
C7	C6	C8	H8	179.9°	180.0°
C6	C7	C9	C11	0.1°	0.0°
C6	C7	C9	H9	179.9°	180.0°
C8	C6	C7	C9	0.0°	0.3°
C8	C6	C7	H7	180.0°	179.7°
C6	C8	C10	H8	180.0°	179.5°
C6	C8	C10	C11	0.1°	0.4°
C6	C8	C10	H10	179.9°	179.7°
C7	C9	C11	H9	180.0°	180.0°
C7	C9	C11	C10	0.1°	0.1°
C7	C9	C11	H11	179.9°	180.0°
H7	C7	C9	C11	179.9°	180.0°
H7	C7	C9	H9	0.1°	0.0°
C8	C10	C11	C9	0.0°	0.1°
C8	C10	C11	H10	180.0°	179.8°
C8	C10	C11	H11	180.0°	179.8°
H8	C8	C10	C11	179.9°	180.0°
H8	C8	C10	H10	0.1°	0.2°
C9	C11	C10	H11	180.0°	180.0°
C9	C11	C10	H10	180.0°	180.0°
H9	C9	C11	C10	179.9°	180.0°
H9	C9	C11	H11	0.1°	0.0°
H10	C10	C11	H11	0.0°	0.0°
N13	C12	H121	H122	116.0°	120.0°
C12	N13	H131	H132	108.1°	113.7°
H121	C12	N13	H131	43.4°	66.1°
H121	C12	N13	H132	66.1°	47.6°
H122	C12	N13	H131	152.8°	53.9°
H122	C12	N13	H132	43.3°	167.7°

Definition date:	2005-06-09
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	2BUA