A72

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	H121	sing	0.00Å	1.10Å
C12	H122	sing	0.00Å	1.10Å
C12	H123	sing	0.00Å	1.10Å
C12	C13	sing	0.00Å	1.53Å
C13	H131	sing	0.00Å	1.10Å
C13	H132	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	1.54Å
C14	H141	sing	0.00Å	1.10Å
C14	H142	sing	0.00Å	1.10Å
C14	C15	sing	0.00Å	1.55Å
C15	H151	sing	0.00Å	1.10Å
C15	H152	sing	0.00Å	1.10Å
C15	C16	sing	0.00Å	1.55Å
C16	H161	sing	0.00Å	1.10Å
C16	H162	sing	0.00Å	1.10Å
C16	C17	sing	0.00Å	1.54Å
C17	H171	sing	0.00Å	1.10Å
C17	H172	sing	0.00Å	1.10Å
C17	N18	sing	0.00Å	1.49Å
N18	H181	sing	0.00Å	1.00Å
N18	H182	sing	0.00Å	1.00Å
N18	PT	sing	0.00Å	1.96Å
N19	PT	sing	0.00Å	1.97Å
N19	H191	sing	0.00Å	1.00Å
N19	H192	sing	0.00Å	1.00Å
N19	H193	sing	0.00Å	1.00Å
N20	PT	sing	0.00Å	1.98Å
N20	H201	sing	0.00Å	1.00Å
N20	H202	sing	0.00Å	1.00Å
N20	H203	sing	0.00Å	1.00Å
PT	N21	sing	0.00Å	1.96Å
N21	H211	sing	0.00Å	1.00Å
N21	H212	sing	0.00Å	1.00Å
N21	C22	sing	0.00Å	1.49Å
C22	H221	sing	0.00Å	1.10Å
C22	H222	sing	0.00Å	1.10Å
C22	C23	sing	0.00Å	1.55Å
C23	H231	sing	0.00Å	1.10Å
C23	H232	sing	0.00Å	1.10Å
C23	C24	sing	0.00Å	1.55Å
C24	H241	sing	0.00Å	1.10Å
C24	H242	sing	0.00Å	1.10Å
C24	C25	sing	0.00Å	1.55Å
C25	H251	sing	0.00Å	1.10Å
C25	H252	sing	0.00Å	1.10Å
C25	C26	sing	0.00Å	1.55Å
C26	H261	sing	0.00Å	1.10Å
C26	H262	sing	0.00Å	1.10Å
C26	C27	sing	0.00Å	1.55Å
C27	H271	sing	0.00Å	1.10Å
C27	H272	sing	0.00Å	1.10Å
C27	H273	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
H121	C12	H122	109.4°	90.0°
H121	C12	H123	109.5°	90.0°
H121	C12	C13	109.5°	90.0°
H122	C12	H123	109.5°	90.0°
H122	C12	C13	109.5°	90.0°
H123	C12	C13	109.5°	90.0°
C12	C13	H131	107.2°	90.0°
C12	C13	H132	107.2°	90.0°
C12	C13	C14	118.4°	90.0°
H131	C13	H132	109.5°	90.0°
H131	C13	C14	107.2°	90.0°
H132	C13	C14	107.2°	90.0°
C13	C14	H141	107.8°	90.0°
C13	C14	H142	107.8°	90.0°
C13	C14	C15	116.1°	90.0°
H141	C14	H142	109.5°	90.0°
H141	C14	C15	107.8°	90.0°
H142	C14	C15	107.8°	90.0°
C14	C15	H151	108.3°	90.0°
C14	C15	H152	108.4°	90.0°
C14	C15	C16	113.8°	90.0°
H151	C15	H152	109.5°	90.0°
H151	C15	C16	108.4°	90.0°
H152	C15	C16	108.4°	90.0°
C15	C16	H161	107.9°	90.0°
C15	C16	H162	107.9°	90.0°
C15	C16	C17	115.7°	90.0°
H161	C16	H162	109.5°	90.0°
H161	C16	C17	107.9°	90.0°
H162	C16	C17	107.9°	90.0°
C16	C17	H171	108.3°	90.0°
C16	C17	H172	108.3°	90.0°
C16	C17	N18	114.2°	90.0°
H171	C17	H172	109.5°	90.0°
H171	C17	N18	108.3°	90.0°
H172	C17	N18	108.3°	90.0°
C17	N18	H181	107.3°	90.0°
C17	N18	H182	107.3°	90.0°
C17	N18	PT	117.9°	90.0°
H181	N18	H182	109.5°	90.0°
H181	N18	PT	107.3°	90.0°
H182	N18	PT	107.3°	90.0°
N18	PT	N19	91.4°	90.0°
N18	PT	N20	90.6°	90.0°
N18	PT	N21	177.9°	90.0°
PT	N19	H191	109.5°	90.0°
PT	N19	H192	109.4°	90.0°
PT	N19	H193	109.4°	90.0°
N19	PT	N20	168.7°	90.0°
N19	PT	N21	88.0°	90.0°
H191	N19	H192	109.5°	90.0°
H191	N19	H193	109.5°	90.0°
H192	N19	H193	109.5°	90.0°
PT	N20	H201	109.5°	90.0°
PT	N20	H202	109.5°	90.0°
PT	N20	H203	109.5°	90.0°
N20	PT	N21	89.7°	90.0°
H201	N20	H202	109.5°	90.0°
H201	N20	H203	109.5°	90.0°
H202	N20	H203	109.5°	90.0°
PT	N21	H211	109.0°	90.0°
PT	N21	H212	109.1°	90.0°
PT	N21	C22	111.1°	90.0°
H211	N21	H212	109.5°	90.0°
H211	N21	C22	109.1°	90.0°
H212	N21	C22	109.1°	90.0°
N21	C22	H221	109.5°	90.0°
N21	C22	H222	109.5°	90.0°
N21	C22	C23	109.4°	90.0°
H221	C22	H222	109.5°	90.0°
H221	C22	C23	109.5°	90.0°
H222	C22	C23	109.5°	90.0°
C22	C23	H231	107.6°	90.0°
C22	C23	H232	107.6°	90.0°
C22	C23	C24	116.9°	90.0°
H231	C23	H232	109.4°	90.0°
H231	C23	C24	107.6°	90.0°
H232	C23	C24	107.6°	90.0°
C23	C24	H241	108.3°	90.0°
C23	C24	H242	108.3°	90.0°
C23	C24	C25	114.2°	90.0°
H241	C24	H242	109.5°	90.0°
H241	C24	C25	108.3°	90.0°
H242	C24	C25	108.3°	90.0°
C24	C25	H251	108.0°	90.0°
C24	C25	H252	108.0°	90.0°
C24	C25	C26	115.4°	90.0°
H251	C25	H252	109.5°	90.0°
H251	C25	C26	108.0°	90.0°
H252	C25	C26	108.0°	90.0°
C25	C26	H261	108.7°	90.0°
C25	C26	H262	108.7°	90.0°
C25	C26	C27	112.6°	90.0°
H261	C26	H262	109.5°	90.0°
H261	C26	C27	108.7°	90.0°
H262	C26	C27	108.7°	90.0°
C26	C27	H271	109.5°	90.0°
C26	C27	H272	109.5°	90.0°
C26	C27	H273	109.5°	90.0°
H271	C27	H272	109.5°	90.0°
H271	C27	H273	109.5°	90.0°
H272	C27	H273	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
H121	C12	H122	H123	120.0°	90.0°
H121	C12	H122	C13	120.0°	90.0°
H121	C12	H123	C13	120.0°	90.0°
H121	C12	C13	H131	58.7°	90.0°
H121	C12	C13	H132	58.8°	90.0°
H121	C12	C13	C14	180.0°	90.0°
H122	C12	H123	C13	120.0°	90.0°
H122	C12	C13	H131	61.2°	90.0°
H122	C12	C13	H132	178.7°	90.0°
H122	C12	C13	C14	60.0°	90.0°
H123	C12	C13	H131	178.7°	90.0°
H123	C12	C13	H132	61.3°	90.0°
H123	C12	C13	C14	60.0°	90.0°
C12	C13	H131	H132	115.9°	90.0°
C12	C13	H131	C14	128.1°	90.0°
C12	C13	H132	C14	128.1°	90.0°
C12	C13	C14	H141	53.3°	90.0°
C12	C13	C14	H142	171.3°	90.0°
C12	C13	C14	C15	67.7°	90.0°
H131	C13	H132	C14	116.0°	90.0°
H131	C13	C14	H141	67.9°	90.0°
H131	C13	C14	H142	50.1°	90.0°
H131	C13	C14	C15	171.1°	90.0°
H132	C13	C14	H141	174.5°	90.0°
H132	C13	C14	H142	67.4°	90.0°
H132	C13	C14	C15	53.6°	90.0°
C13	C14	H141	H142	117.0°	90.0°
C13	C14	H141	C15	126.1°	90.0°
C13	C14	H142	C15	126.1°	90.0°
C13	C14	C15	H151	58.0°	90.0°
C13	C14	C15	H152	60.7°	90.0°
C13	C14	C15	C16	178.6°	90.0°
H141	C14	H142	C15	117.0°	90.0°
H141	C14	C15	H151	179.0°	90.0°
H141	C14	C15	H152	60.3°	90.0°
H141	C14	C15	C16	60.4°	90.0°
H142	C14	C15	H151	63.0°	90.0°
H142	C14	C15	H152	178.3°	90.0°
H142	C14	C15	C16	57.7°	90.0°
C14	C15	H151	H152	118.0°	90.0°
C14	C15	H151	C16	124.0°	90.0°
C14	C15	H152	C16	124.0°	90.0°
C14	C15	C16	H161	60.6°	90.0°
C14	C15	C16	H162	57.6°	90.0°
C14	C15	C16	C17	178.5°	90.0°
H151	C15	H152	C16	118.0°	90.0°
H151	C15	C16	H161	178.8°	90.0°
H151	C15	C16	H162	63.0°	90.0°
H151	C15	C16	C17	57.9°	90.0°
H152	C15	C16	H161	60.0°	90.0°
H152	C15	C16	H162	178.2°	90.0°
H152	C15	C16	C17	60.8°	90.0°
C15	C16	H161	H162	117.2°	90.0°
C15	C16	H161	C17	125.6°	90.0°
C15	C16	H162	C17	125.6°	90.0°
C15	C16	C17	H171	46.0°	90.0°
C15	C16	C17	H172	72.6°	90.0°
C15	C16	C17	N18	166.7°	90.0°
H161	C16	H162	C17	117.2°	90.0°
H161	C16	C17	H171	166.9°	90.0°
H161	C16	C17	H172	48.3°	90.0°
H161	C16	C17	N18	72.4°	90.0°
H162	C16	C17	H171	74.9°	90.0°
H162	C16	C17	H172	166.5°	90.0°
H162	C16	C17	N18	45.8°	90.0°
C16	C17	H171	H172	117.9°	90.0°
C16	C17	H171	N18	124.3°	90.0°
C16	C17	H172	N18	124.3°	90.0°
C16	C17	N18	H181	65.7°	90.0°
C16	C17	N18	H182	51.8°	90.0°
C16	C17	N18	PT	173.1°	90.0°
H171	C17	H172	N18	117.8°	90.0°
H171	C17	N18	H181	173.6°	90.0°
H171	C17	N18	H182	68.9°	90.0°
H171	C17	N18	PT	52.4°	90.0°
H172	C17	N18	H181	55.0°	90.0°
H172	C17	N18	H182	172.6°	90.0°
H172	C17	N18	PT	66.2°	90.0°
C17	N18	H181	H182	116.2°	90.0°
C17	N18	H181	PT	127.7°	90.0°
C17	N18	H182	PT	127.7°	90.0°
C17	N18	PT	N19	75.7°	90.0°
C17	N18	PT	N20	115.4°	90.0°
C17	N18	PT	N21	146.8°	90.0°
H181	N18	H182	PT	116.2°	90.0°
H181	N18	PT	N19	163.1°	90.0°
H181	N18	PT	N20	5.8°	90.0°
H181	N18	PT	N21	92.0°	90.0°
H182	N18	PT	N19	45.5°	90.0°
H182	N18	PT	N20	123.4°	90.0°
H182	N18	PT	N21	25.6°	90.0°
N18	PT	N19	N20	100.1°	90.0°
N18	PT	N19	N21	178.0°	90.0°
N18	PT	N19	H191	180.0°	90.0°
N18	PT	N19	H192	60.0°	90.0°
N18	PT	N19	H193	60.0°	90.0°
N18	PT	N20	N21	177.9°	90.0°
N18	PT	N20	H201	180.0°	90.0°
N18	PT	N20	H202	60.0°	90.0°
N18	PT	N20	H203	60.0°	90.0°
N18	PT	N21	H211	74.5°	90.0°
N18	PT	N21	H212	45.1°	90.0°
N18	PT	N21	C22	165.3°	90.0°
PT	N19	H191	H192	120.0°	90.0°
PT	N19	H191	H193	120.0°	90.0°
PT	N19	H192	H193	120.0°	90.0°
N19	PT	N20	N21	77.8°	90.0°
N19	PT	N20	H201	79.8°	90.0°
N19	PT	N20	H202	160.2°	90.0°
N19	PT	N20	H203	40.2°	90.0°
N19	PT	N21	H211	145.7°	90.0°
N19	PT	N21	H212	26.1°	90.0°
N19	PT	N21	C22	94.1°	90.0°
H191	N19	H192	H193	120.0°	90.0°
H191	N19	PT	N20	79.9°	90.0°
H191	N19	PT	N21	2.0°	90.0°
H192	N19	PT	N20	40.1°	90.0°
H192	N19	PT	N21	118.0°	90.0°
H193	N19	PT	N20	160.1°	90.0°
H193	N19	PT	N21	122.0°	90.0°
PT	N20	H201	H202	120.0°	90.0°
PT	N20	H201	H203	120.0°	90.0°
PT	N20	H202	H203	120.0°	90.0°
N20	PT	N21	H211	23.3°	90.0°
N20	PT	N21	H212	142.9°	90.0°
N20	PT	N21	C22	96.9°	90.0°
H201	N20	H202	H203	120.0°	90.0°
H201	N20	PT	N21	2.1°	90.0°
H202	N20	PT	N21	122.1°	90.0°
H203	N20	PT	N21	117.9°	90.0°
PT	N21	H211	H212	119.3°	90.0°
PT	N21	H211	C22	121.4°	90.0°
PT	N21	H212	C22	121.5°	90.0°
PT	N21	C22	H221	86.3°	90.0°
PT	N21	C22	H222	33.7°	90.0°
PT	N21	C22	C23	153.7°	90.0°
H211	N21	H212	C22	119.3°	90.0°
H211	N21	C22	H221	153.5°	90.0°
H211	N21	C22	H222	86.5°	90.0°
H211	N21	C22	C23	33.5°	90.0°
H212	N21	C22	H221	33.9°	90.0°
H212	N21	C22	H222	153.9°	90.0°
H212	N21	C22	C23	86.1°	90.0°
N21	C22	H221	H222	120.0°	90.0°
N21	C22	H221	C23	120.0°	90.0°
N21	C22	H222	C23	120.0°	90.0°
N21	C22	C23	H231	173.3°	90.0°
N21	C22	C23	H232	55.5°	90.0°
N21	C22	C23	C24	65.6°	90.0°
H221	C22	H222	C23	120.0°	90.0°
H221	C22	C23	H231	66.7°	90.0°
H221	C22	C23	H232	175.5°	90.0°
H221	C22	C23	C24	54.4°	90.0°
H222	C22	C23	H231	53.3°	90.0°
H222	C22	C23	H232	64.5°	90.0°
H222	C22	C23	C24	174.4°	90.0°
C22	C23	H231	H232	116.6°	90.0°
C22	C23	H231	C24	126.8°	90.0°
C22	C23	H232	C24	126.8°	90.0°
C22	C23	C24	H241	18.1°	90.0°
C22	C23	C24	H242	100.5°	90.0°
C22	C23	C24	C25	138.8°	90.0°
H231	C23	H232	C24	116.6°	90.0°
H231	C23	C24	H241	139.2°	90.0°
H231	C23	C24	H242	20.6°	90.0°
H231	C23	C24	C25	100.1°	90.0°
H232	C23	C24	H241	102.9°	90.0°
H232	C23	C24	H242	138.5°	90.0°
H232	C23	C24	C25	17.8°	90.0°
C23	C24	H241	H242	117.8°	90.0°
C23	C24	H241	C25	124.3°	90.0°
C23	C24	H242	C25	124.3°	90.0°
C23	C24	C25	H251	81.1°	90.0°
C23	C24	C25	H252	37.1°	90.0°
C23	C24	C25	C26	158.0°	90.0°
H241	C24	H242	C25	117.8°	90.0°
H241	C24	C25	H251	158.2°	90.0°
H241	C24	C25	H252	83.6°	90.0°
H241	C24	C25	C26	37.3°	90.0°
H242	C24	C25	H251	39.5°	90.0°
H242	C24	C25	H252	157.8°	90.0°
H242	C24	C25	C26	81.3°	90.0°
C24	C25	H251	H252	117.3°	90.0°
C24	C25	H251	C26	125.4°	90.0°
C24	C25	H252	C26	125.4°	90.0°
C24	C25	C26	H261	39.0°	90.0°
C24	C25	C26	H262	158.1°	90.0°
C24	C25	C26	C27	81.5°	90.0°
H251	C25	H252	C26	117.3°	90.0°
H251	C25	C26	H261	81.9°	90.0°
H251	C25	C26	H262	37.2°	90.0°
H251	C25	C26	C27	157.6°	90.0°
H252	C25	C26	H261	159.8°	90.0°
H252	C25	C26	H262	81.1°	90.0°
H252	C25	C26	C27	39.4°	90.0°
C25	C26	H261	H262	118.6°	90.0°
C25	C26	H261	C27	122.8°	90.0°
C25	C26	H262	C27	122.8°	90.0°
C25	C26	C27	H271	180.0°	90.0°
C25	C26	C27	H272	60.0°	90.0°
C25	C26	C27	H273	60.0°	90.0°
H261	C26	H262	C27	118.6°	90.0°
H261	C26	C27	H271	59.5°	90.0°
H261	C26	C27	H272	179.6°	90.0°
H261	C26	C27	H273	60.4°	90.0°
H262	C26	C27	H271	59.5°	90.0°
H262	C26	C27	H272	60.5°	90.0°
H262	C26	C27	H273	179.5°	90.0°
C26	C27	H271	H272	120.0°	90.0°
C26	C27	H271	H273	120.0°	90.0°
C26	C27	H272	H273	120.0°	90.0°
H271	C27	H272	H273	120.0°	90.0°

Definition date:	2006-10-10
Last modified:	2023-09-23
Release status:	REL
Processing site:	EBI
Derived from:	2DYW