9YZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.57Å
C1	C	sing	1.51Å	1.57Å
O	C	doub	1.21Å	1.23Å
C	N	sing	1.35Å	1.39Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C12	C7	sing	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
N	C7	sing	1.40Å	1.44Å
N	C3	sing	1.47Å	1.47Å
C7	C8	doub	1.39Å	1.43Å	Aromatic
C3	C4	sing	1.54Å	1.50Å
C10	C9	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.39Å	1.37Å	Aromatic
C8	N1	sing	1.40Å	1.42Å
C4	N1	sing	1.47Å	1.46Å
N1	C5	sing	1.35Å	1.35Å
C5	O2	doub	1.21Å	1.24Å
C5	O1	sing	1.35Å	1.46Å
O1	C6	sing	1.45Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C3	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C	117.5°	109.5°
C2	C1	H1	107.4°	109.5°
C2	C1	H2	107.4°	109.5°
C1	C2	H3	109.5°	109.4°
C1	C2	H4	109.5°	109.5°
C1	C2	H5	109.5°	109.5°
C1	C	O	121.0°	120.0°
C1	C	N	118.7°	120.0°
C	C1	H1	107.4°	109.5°
C	C1	H2	107.4°	109.5°
O	C	N	120.2°	120.0°
C	N	C7	122.3°	120.6°
C	N	C3	126.2°	120.6°
C11	C12	C7	116.3°	119.9°
C12	C11	C10	123.0°	120.2°
C11	C12	H13	121.9°	120.0°
C12	C11	H16	118.5°	119.9°
C12	C7	N	121.9°	120.3°
C12	C7	C8	121.1°	119.9°
C7	C12	H13	121.9°	120.1°
C11	C10	C9	119.3°	120.3°
C11	C10	H12	120.4°	119.9°
C10	C11	H16	118.5°	119.9°
C7	N	C3	111.3°	118.8°
N	C7	C8	117.0°	119.8°
N	C3	C4	110.0°	108.2°
N	C3	H14	109.3°	109.7°
N	C3	H15	109.4°	109.8°
C7	C8	C9	120.4°	119.9°
C7	C8	N1	115.3°	119.9°
C3	C4	N1	110.2°	108.2°
C3	C4	H6	109.3°	109.7°
C3	C4	H7	109.3°	109.7°
C4	C3	H14	109.4°	109.7°
C4	C3	H15	109.3°	109.7°
C10	C9	C8	119.8°	119.8°
C10	C9	H11	120.1°	120.1°
C9	C10	H12	120.4°	119.8°
C9	C8	N1	124.2°	120.3°
C8	C9	H11	120.1°	120.1°
C8	N1	C4	123.6°	118.8°
C8	N1	C5	120.0°	120.6°
C4	N1	C5	116.3°	120.6°
N1	C4	H6	109.3°	109.7°
N1	C4	H7	109.3°	109.7°
N1	C5	O2	124.5°	119.9°
N1	C5	O1	111.3°	120.0°
O2	C5	O1	124.1°	120.0°
C5	O1	C6	124.0°	117.0°
O1	C6	H8	109.5°	109.4°
O1	C6	H9	109.5°	109.5°
O1	C6	H10	109.5°	109.4°
H1	C1	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.5°
H3	C2	H5	109.5°	109.4°
H4	C2	H5	109.5°	109.5°
H6	C4	H7	109.5°	109.7°
H8	C6	H9	109.5°	109.5°
H8	C6	H10	109.4°	109.5°
H9	C6	H10	109.5°	109.5°
H14	C3	H15	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C	H1	121.2°	120.0°
C2	C1	C	H2	121.1°	120.0°
C2	C1	C	O	117.9°	5.0°
C2	C1	C	N	60.8°	175.0°
C2	C1	H1	H2	116.3°	120.0°
C1	C2	H3	H4	120.0°	120.0°
C1	C2	H3	H5	120.0°	119.9°
C1	C2	H4	H5	120.0°	120.0°
C1	C	O	N	178.6°	179.9°
C1	C	N	C7	161.0°	175.9°
C1	C	N	C3	13.7°	4.0°
C	C1	H1	H2	116.4°	120.0°
C	C1	C2	H3	180.0°	180.0°
C	C1	C2	H4	60.0°	60.0°
C	C1	C2	H5	60.0°	60.1°
O	C	N	C7	17.6°	4.2°
O	C	N	C3	167.7°	175.9°
O	C	C1	H1	3.3°	125.0°
O	C	C1	H2	121.0°	115.0°
C	N	C7	C12	37.7°	16.8°
C	N	C7	C3	175.4°	179.9°
C	N	C7	C8	144.2°	163.2°
C	N	C3	C4	120.0°	134.8°
N	C	C1	H1	178.1°	55.1°
N	C	C1	H2	60.4°	65.0°
C	N	C3	H14	0.0°	105.6°
C	N	C3	H15	119.9°	15.1°
C11	C12	C7	H13	180.0°	179.9°
C12	C11	C10	H16	180.0°	180.0°
C11	C12	C7	N	173.8°	179.9°
C11	C12	C7	C8	4.2°	0.2°
C12	C11	C10	C9	2.6°	0.1°
C12	C11	C10	H12	177.4°	179.9°
C7	C12	C11	C10	4.3°	0.0°
C12	C7	N	C8	178.1°	180.0°
C12	C7	N	C3	137.8°	163.3°
C12	C7	C8	C9	2.7°	0.2°
C12	C7	C8	N1	176.9°	179.7°
C7	C12	C11	H16	175.7°	179.9°
C11	C10	C9	H12	180.0°	180.0°
C11	C10	C9	C8	0.8°	0.0°
C11	C10	C9	H11	179.2°	180.0°
C10	C11	C12	H13	175.7°	179.9°
C7	N	C3	C4	64.8°	45.1°
N	C7	C8	C9	175.4°	179.9°
N	C7	C8	N1	4.9°	0.3°
N	C7	C12	H13	6.2°	0.0°
C7	N	C3	H14	175.1°	74.5°
C7	N	C3	H15	55.3°	164.8°
C3	N	C7	C8	40.4°	16.7°
N	C3	C4	H14	120.1°	119.6°
N	C3	C4	H15	120.1°	119.7°
N	C3	C4	N1	41.5°	56.7°
N	C3	C4	H6	78.6°	176.3°
N	C3	C4	H7	161.6°	63.0°
N	C3	H14	H15	119.8°	120.7°
C7	C8	C9	C10	0.9°	0.1°
C7	C8	C9	N1	179.6°	179.9°
C7	C8	N1	C4	28.4°	16.6°
C7	C8	N1	C5	147.2°	163.4°
C7	C8	C9	H11	179.1°	179.9°
C8	C7	C12	H13	175.7°	179.9°
C3	C4	N1	C8	3.7°	45.0°
C3	C4	N1	H6	120.1°	119.7°
C3	C4	N1	H7	120.1°	119.7°
C3	C4	N1	C5	172.1°	134.9°
C3	C4	H6	H7	119.7°	120.7°
C4	C3	H14	H15	119.8°	120.6°
C10	C9	C8	H11	180.0°	180.0°
C10	C9	C8	N1	178.7°	179.8°
C9	C10	C11	H16	177.4°	180.0°
C9	C8	N1	C4	151.9°	163.5°
C9	C8	N1	C5	32.4°	16.5°
C8	C9	C10	H12	179.2°	179.9°
C8	N1	C4	C5	175.8°	180.0°
C8	N1	C5	O2	3.3°	4.1°
C8	N1	C5	O1	175.2°	175.9°
C8	N1	C4	H6	123.8°	164.7°
C8	N1	C4	H7	116.4°	74.7°
N1	C8	C9	H11	1.3°	0.2°
C4	N1	C5	O2	172.6°	176.0°
C4	N1	C5	O1	8.8°	4.0°
N1	C4	H6	H7	119.7°	120.6°
N1	C4	C3	H14	161.6°	63.0°
N1	C4	C3	H15	78.6°	176.4°
N1	C5	O2	O1	178.4°	180.0°
N1	C5	O1	C6	167.4°	180.0°
C5	N1	C4	H6	52.0°	15.2°
C5	N1	C4	H7	67.8°	105.3°
O2	C5	O1	C6	11.1°	0.0°
C5	O1	C6	H8	180.0°	180.0°
C5	O1	C6	H9	60.0°	59.9°
C5	O1	C6	H10	60.0°	60.0°
O1	C6	H8	H9	120.0°	120.0°
O1	C6	H8	H10	120.0°	119.9°
O1	C6	H9	H10	120.0°	120.0°
H1	C1	C2	H3	58.8°	60.0°
H1	C1	C2	H4	61.2°	60.0°
H1	C1	C2	H5	178.8°	180.0°
H2	C1	C2	H3	58.9°	60.0°
H2	C1	C2	H4	178.9°	180.0°
H2	C1	C2	H5	61.1°	60.0°
H3	C2	H4	H5	120.0°	120.0°
H6	C4	C3	H14	41.5°	56.7°
H6	C4	C3	H15	161.3°	64.0°
H7	C4	C3	H14	78.3°	177.3°
H7	C4	C3	H15	41.5°	56.7°
H8	C6	H9	H10	120.0°	120.0°
H11	C9	C10	H12	0.8°	0.0°
H12	C10	C11	H16	2.6°	0.0°
H13	C12	C11	H16	4.3°	0.0°

Release date:	2018-03-14
Definition date:	2017-08-05
Last modified:	2018-03-09
Release status:	REL
Processing site:	EBI
Derived from:	5OO0