Y60

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C12	C10	sing	1.53Å	1.56Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C4	sing	1.40Å	1.39Å	Aromatic
C2	N1	sing	1.47Å	1.46Å
C2	C3	sing	1.51Å	1.53Å
N1	C10	sing	1.47Å	1.49Å
C10	C13	sing	1.53Å	1.56Å
C10	C11	sing	1.53Å	1.54Å
C7	C6	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.47Å	1.54Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C3	O1	doub	1.21Å	1.19Å
C6	C5	sing	1.38Å	1.40Å	Aromatic
C6	CL1	sing	1.74Å	1.79Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.08Å	1.08Å
C8	H16	sing	1.08Å	1.08Å
C9	H17	sing	1.08Å	1.08Å
N1	H18	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	110.7°	109.5°
C1	C2	C3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.3°	109.5°
C12	C10	N1	110.5°	109.4°
C12	C10	C13	108.7°	109.5°
C12	C10	C11	108.7°	109.5°
C10	C12	H12	109.5°	109.5°
C10	C12	H13	109.5°	109.5°
C10	C12	H14	109.4°	109.5°
C9	C8	C7	119.9°	120.2°
C8	C9	C4	120.4°	119.8°
C9	C8	H16	120.1°	119.9°
C8	C9	H17	119.8°	120.1°
C8	C7	C6	120.0°	120.4°
C8	C7	H15	120.0°	119.9°
C7	C8	H16	120.0°	119.9°
C9	C4	C3	120.7°	120.1°
C9	C4	C5	119.4°	119.7°
C4	C9	H17	119.8°	120.0°
N1	C2	C3	110.5°	109.5°
C2	N1	C10	111.9°	111.0°
N1	C2	H4	109.4°	109.5°
C2	N1	H18	108.9°	111.0°
C2	C3	C4	121.8°	120.0°
C2	C3	O1	118.9°	120.0°
C3	C2	H4	108.4°	109.5°
N1	C10	C13	109.1°	109.5°
N1	C10	C11	111.3°	109.5°
C10	N1	H18	108.9°	111.0°
C13	C10	C11	108.5°	109.5°
C10	C13	H9	109.5°	109.5°
C10	C13	H10	109.5°	109.5°
C10	C13	H11	109.5°	109.4°
C10	C11	H6	109.5°	109.4°
C10	C11	H7	109.5°	109.5°
C10	C11	H8	109.5°	109.5°
C7	C6	C5	120.1°	120.1°
C7	C6	CL1	119.7°	120.0°
C6	C7	H15	120.0°	119.7°
C3	C4	C5	119.8°	120.2°
C4	C3	O1	119.2°	120.0°
C4	C5	C6	120.2°	119.8°
C4	C5	H5	119.9°	120.1°
C5	C6	CL1	120.1°	119.9°
C6	C5	H5	119.9°	120.1°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H6	C11	H7	109.4°	109.5°
H6	C11	H8	109.5°	109.5°
H7	C11	H8	109.5°	109.4°
H9	C13	H10	109.4°	109.5°
H9	C13	H11	109.5°	109.5°
H10	C13	H11	109.4°	109.5°
H12	C12	H13	109.5°	109.5°
H12	C12	H14	109.5°	109.4°
H13	C12	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C3	121.5°	120.0°
C1	C2	N1	H4	119.3°	120.0°
C1	C2	C3	H4	118.0°	120.0°
C1	C2	N1	C10	108.5°	114.0°
C1	C2	C3	C4	83.6°	80.0°
C1	C2	C3	O1	96.2°	100.0°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	N1	H18	11.8°	10.0°
C12	C10	N1	C2	84.1°	63.8°
C12	C10	N1	C13	119.5°	120.0°
C12	C10	N1	C11	120.9°	120.0°
C12	C10	C13	C11	118.1°	120.0°
C12	C10	C11	H6	180.0°	180.0°
C12	C10	C11	H7	60.0°	60.0°
C12	C10	C11	H8	60.0°	60.0°
C12	C10	C13	H9	180.0°	66.4°
C12	C10	C13	H10	60.0°	53.6°
C12	C10	C13	H11	60.0°	173.6°
C10	C12	H12	H13	120.0°	120.0°
C10	C12	H12	H14	120.0°	120.0°
C10	C12	H13	H14	120.0°	120.0°
C12	C10	N1	H18	36.3°	172.2°
C9	C8	C7	H16	180.0°	179.4°
C8	C9	C4	H17	180.0°	179.4°
C9	C8	C7	C6	0.1°	0.3°
C8	C9	C4	C3	179.8°	179.7°
C8	C9	C4	C5	0.2°	0.6°
C9	C8	C7	H15	179.9°	179.7°
C7	C8	C9	C4	0.2°	0.6°
C8	C7	C6	H15	180.0°	180.0°
C8	C7	C6	C5	0.0°	0.0°
C8	C7	C6	CL1	179.9°	180.0°
C7	C8	C9	H17	179.8°	180.0°
C9	C4	C3	C2	52.3°	0.2°
C9	C4	C3	C5	179.6°	179.8°
C9	C4	C3	O1	127.5°	179.7°
C9	C4	C5	C6	0.1°	0.3°
C9	C4	C5	H5	179.9°	179.7°
C4	C9	C8	H16	179.8°	180.0°
N1	C2	C3	H4	119.8°	120.0°
C2	N1	C10	H18	120.4°	124.0°
C2	N1	C10	C13	156.5°	56.2°
C2	N1	C10	C11	36.8°	176.2°
N1	C2	C3	C4	38.6°	160.0°
N1	C2	C3	O1	141.6°	20.0°
N1	C2	C1	H1	180.0°	176.0°
N1	C2	C1	H2	60.0°	64.0°
N1	C2	C1	H3	60.0°	56.0°
C3	C2	N1	C10	130.0°	126.0°
C2	C3	C4	O1	179.8°	179.9°
C2	C3	C4	C5	128.1°	180.0°
C3	C2	C1	H1	58.0°	64.0°
C3	C2	C1	H2	62.0°	56.0°
C3	C2	C1	H3	178.0°	176.0°
C3	C2	N1	H18	109.6°	110.0°
N1	C10	C13	C11	121.4°	120.0°
C10	N1	C2	H4	10.8°	6.0°
N1	C10	C11	H6	58.1°	60.0°
N1	C10	C11	H7	61.8°	60.0°
N1	C10	C11	H8	178.1°	179.9°
N1	C10	C13	H9	59.5°	173.6°
N1	C10	C13	H10	179.5°	66.4°
N1	C10	C13	H11	60.5°	53.6°
N1	C10	C12	H12	180.0°	179.7°
N1	C10	C12	H13	60.0°	60.3°
N1	C10	C12	H14	60.0°	59.8°
C13	C10	C11	H6	61.9°	60.0°
C13	C10	C11	H7	178.1°	180.0°
C13	C10	C11	H8	58.1°	60.0°
C10	C13	H9	H10	120.0°	120.0°
C10	C13	H9	H11	120.0°	120.0°
C10	C13	H10	H11	120.0°	120.0°
C13	C10	C12	H12	60.4°	59.7°
C13	C10	C12	H13	179.6°	179.7°
C13	C10	C12	H14	59.7°	60.3°
C13	C10	N1	H18	83.1°	67.8°
C10	C11	H6	H7	120.0°	120.0°
C10	C11	H6	H8	120.0°	120.0°
C10	C11	H7	H8	120.0°	120.0°
C11	C10	C13	H9	61.9°	53.6°
C11	C10	C13	H10	58.1°	173.6°
C11	C10	C13	H11	178.1°	66.4°
C11	C10	C12	H12	57.6°	60.3°
C11	C10	C12	H13	62.4°	59.7°
C11	C10	C12	H14	177.6°	179.7°
C11	C10	N1	H18	157.2°	52.2°
C7	C6	C5	C4	0.0°	0.0°
C7	C6	C5	CL1	179.9°	180.0°
C7	C6	C5	H5	180.0°	180.0°
C6	C7	C8	H16	179.9°	179.7°
C3	C4	C5	C6	179.7°	179.9°
C4	C3	C2	H4	158.5°	40.0°
C3	C4	C5	H5	0.2°	0.0°
C3	C4	C9	H17	0.1°	0.2°
C5	C4	C3	O1	52.1°	0.1°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	CL1	179.9°	180.0°
C5	C4	C9	H17	179.7°	180.0°
O1	C3	C2	H4	21.8°	140.0°
C5	C6	C7	H15	180.0°	180.0°
CL1	C6	C5	H5	0.1°	0.1°
CL1	C6	C7	H15	0.1°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	60.1°	56.0°
H2	C1	C2	H4	180.0°	176.0°
H3	C1	C2	H4	60.0°	64.0°
H4	C2	N1	H18	131.1°	130.0°
H6	C11	H7	H8	120.0°	120.1°
H9	C13	H10	H11	120.0°	120.0°
H12	C12	H13	H14	120.0°	120.0°
H15	C7	C8	H16	0.1°	0.3°
H16	C8	C9	H17	0.2°	0.6°

Release date:	2024-08-07
Definition date:	2023-11-21
Last modified:	2024-08-02
Release status:	REL
Processing site:	PDBJ
Derived from:	8WTX