46T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.42Å	1.41Å
C6	C7	doub	1.30Å	1.35Å
C5	C4	doub	1.33Å	1.38Å
C7	C8	sing	1.49Å	1.41Å
C4	C3	sing	1.46Å	1.43Å
C	C1	sing	1.53Å	1.51Å
C8	C9	sing	1.50Å	1.38Å
C3	C9	sing	1.47Å	1.52Å
C3	N	doub	1.31Å	1.31Å
C9	N1	doub	1.29Å	1.34Å
C1	N	sing	1.47Å	1.47Å
C1	C2	sing	1.53Å	1.51Å
N1	C10	sing	1.46Å	1.47Å
C10	C11	sing	1.53Å	1.51Å
C10	C12	sing	1.53Å	1.51Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C7	127.7°	134.3°
C6	C5	C4	130.1°	130.1°
C6	C5	H2	114.9°	115.0°
C5	C6	H3	116.1°	112.9°
C6	C7	C8	128.4°	127.7°
C7	C6	H3	116.1°	112.8°
C6	C7	H4	115.8°	116.2°
C5	C4	C3	131.4°	123.1°
C5	C4	H1	114.3°	118.4°
C4	C5	H2	114.9°	114.9°
C7	C8	C9	133.5°	111.9°
C8	C7	H4	115.8°	116.1°
C7	C8	H5	103.2°	109.0°
C7	C8	H6	103.1°	109.0°
C4	C3	C9	123.8°	121.6°
C4	C3	N	125.1°	119.2°
C3	C4	H1	114.3°	118.5°
C	C1	N	109.1°	109.4°
C	C1	C2	111.4°	109.5°
C	C1	H14	109.0°	109.5°
C1	C	H18	109.5°	109.4°
C1	C	H19	109.5°	109.4°
C1	C	H20	109.5°	109.5°
C8	C9	C3	125.0°	120.6°
C8	C9	N1	118.9°	119.7°
C9	C8	H5	103.1°	109.1°
C9	C8	H6	103.2°	109.0°
C9	C3	N	111.1°	119.2°
C3	C9	N1	116.1°	119.7°
C3	N	C1	121.6°	120.0°
C9	N1	C10	120.7°	120.0°
N	C1	C2	109.0°	109.5°
N	C1	H14	109.5°	109.4°
C2	C1	H14	108.9°	109.5°
C1	C2	H15	109.5°	109.4°
C1	C2	H16	109.5°	109.5°
C1	C2	H17	109.4°	109.5°
N1	C10	C11	109.9°	109.5°
N1	C10	C12	110.1°	109.5°
N1	C10	H7	108.7°	109.4°
C11	C10	C12	111.8°	109.5°
C11	C10	H7	108.1°	109.5°
C10	C11	H8	109.5°	109.5°
C10	C11	H9	109.5°	109.5°
C10	C11	H10	109.5°	109.4°
C12	C10	H7	108.1°	109.4°
C10	C12	H11	109.5°	109.5°
C10	C12	H12	109.4°	109.5°
C10	C12	H13	109.4°	109.5°
H5	C8	H6	109.5°	108.9°
H8	C11	H9	109.5°	109.5°
H8	C11	H10	109.5°	109.5°
H9	C11	H10	109.5°	109.5°
H11	C12	H12	109.5°	109.5°
H11	C12	H13	109.5°	109.4°
H12	C12	H13	109.5°	109.4°
H15	C2	H16	109.5°	109.5°
H15	C2	H17	109.5°	109.5°
H16	C2	H17	109.5°	109.5°
H18	C	H19	109.5°	109.5°
H18	C	H20	109.5°	109.5°
H19	C	H20	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C7	H3	180.0°	179.9°
C6	C5	C4	H2	180.0°	180.0°
C5	C6	C7	C8	0.3°	5.9°
C6	C5	C4	C3	0.4°	9.7°
C6	C5	C4	H1	179.6°	170.0°
C5	C6	C7	H4	179.7°	174.1°
C7	C6	C5	C4	0.6°	6.3°
C6	C7	C8	H4	180.0°	180.0°
C6	C7	C8	C9	0.9°	35.1°
C7	C6	C5	H2	179.4°	173.6°
C6	C7	C8	H5	122.1°	85.6°
C6	C7	C8	H6	124.0°	155.7°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	C9	2.3°	31.8°
C5	C4	C3	N	176.1°	148.5°
C4	C5	C6	H3	179.4°	173.6°
C7	C8	C9	H5	123.0°	120.6°
C7	C8	C9	H6	123.0°	120.6°
C7	C8	C9	C3	0.6°	65.2°
C7	C8	C9	N1	179.9°	114.9°
C8	C7	C6	H3	179.7°	174.2°
C7	C8	H5	H6	109.3°	118.8°
C4	C3	C9	C8	2.4°	65.7°
C4	C3	C9	N	178.7°	179.8°
C4	C3	C9	N1	178.2°	114.4°
C4	C3	N	C1	1.5°	7.2°
C3	C4	C5	H2	179.5°	170.2°
C	C1	N	C3	83.2°	123.7°
C	C1	N	C2	121.8°	120.0°
C	C1	N	H14	119.1°	120.0°
C	C1	C2	H14	120.2°	120.1°
C	C1	C2	H15	180.0°	60.0°
C	C1	C2	H16	60.0°	180.0°
C	C1	C2	H17	60.0°	60.0°
C1	C	H18	H19	120.0°	120.0°
C1	C	H18	H20	120.0°	120.0°
C1	C	H19	H20	120.0°	120.0°
C8	C9	C3	N1	179.4°	179.9°
C8	C9	C3	N	176.2°	114.6°
C8	C9	N1	C10	0.4°	12.2°
C9	C8	C7	H4	179.1°	144.9°
C9	C8	H5	H6	109.3°	118.9°
C9	C3	N	C1	177.2°	173.1°
C3	C9	N1	C10	179.8°	167.9°
C9	C3	C4	H1	177.7°	147.9°
C3	C9	C8	H5	123.6°	55.4°
C3	C9	C8	H6	122.4°	174.2°
N	C3	C9	N1	3.1°	65.4°
C3	N	C1	C2	155.0°	116.3°
N	C3	C4	H1	3.8°	31.8°
C3	N	C1	H14	35.9°	3.7°
C9	N1	C10	C11	145.5°	128.7°
C9	N1	C10	C12	90.9°	111.3°
N1	C9	C8	H5	57.0°	124.5°
N1	C9	C8	H6	56.9°	5.7°
C9	N1	C10	H7	27.3°	8.7°
N	C1	C2	H14	119.5°	120.0°
N	C1	C2	H15	59.6°	180.0°
N	C1	C2	H16	179.7°	60.0°
N	C1	C2	H17	60.4°	60.0°
N	C1	C	H18	180.0°	60.0°
N	C1	C	H19	60.0°	180.0°
N	C1	C	H20	60.0°	60.0°
C1	C2	H15	H16	120.0°	119.9°
C1	C2	H15	H17	120.0°	120.0°
C1	C2	H16	H17	120.0°	120.0°
C2	C1	C	H18	59.7°	180.0°
C2	C1	C	H19	179.7°	60.0°
C2	C1	C	H20	60.3°	60.0°
N1	C10	C11	C12	122.6°	120.1°
N1	C10	C11	H7	118.5°	120.0°
N1	C10	C12	H7	118.6°	119.9°
N1	C10	C11	H8	180.0°	60.0°
N1	C10	C11	H9	60.0°	180.0°
N1	C10	C11	H10	60.0°	59.9°
N1	C10	C12	H11	180.0°	59.9°
N1	C10	C12	H12	60.0°	180.0°
N1	C10	C12	H13	60.0°	60.0°
C11	C10	C12	H7	118.9°	120.0°
C10	C11	H8	H9	120.0°	120.0°
C10	C11	H8	H10	120.0°	119.9°
C10	C11	H9	H10	120.0°	120.0°
C11	C10	C12	H11	57.5°	180.0°
C11	C10	C12	H12	177.5°	59.9°
C11	C10	C12	H13	62.5°	60.0°
C12	C10	C11	H8	57.4°	60.1°
C12	C10	C11	H9	62.6°	60.0°
C12	C10	C11	H10	177.4°	180.0°
C10	C12	H11	H12	120.0°	120.1°
C10	C12	H11	H13	120.0°	120.0°
C10	C12	H12	H13	119.9°	120.0°
H1	C4	C5	H2	0.4°	10.1°
H2	C5	C6	H3	0.6°	6.4°
H3	C6	C7	H4	0.3°	5.8°
H4	C7	C8	H5	57.9°	94.4°
H4	C7	C8	H6	56.0°	24.3°
H7	C10	C11	H8	61.5°	180.0°
H7	C10	C11	H9	178.5°	60.0°
H7	C10	C11	H10	58.5°	60.0°
H7	C10	C12	H11	61.4°	60.1°
H7	C10	C12	H12	58.6°	60.0°
H7	C10	C12	H13	178.6°	180.0°
H8	C11	H9	H10	120.0°	120.0°
H11	C12	H12	H13	120.0°	119.9°
H14	C1	C2	H15	59.8°	60.0°
H14	C1	C2	H16	60.2°	59.9°
H14	C1	C2	H17	179.8°	180.0°
H14	C1	C	H18	60.5°	59.9°
H14	C1	C	H19	59.5°	60.1°
H14	C1	C	H20	179.5°	180.0°
H15	C2	H16	H17	120.0°	120.1°
H18	C	H19	H20	120.0°	120.1°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y43