T47

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.51Å
C1	O	doub	1.21Å	1.23Å
N	C1	sing	1.35Å	1.36Å
C2	N	sing	1.47Å	1.46Å
C3	C2	sing	1.53Å	1.51Å
N1	C3	sing	1.47Å	1.47Å
C4	N1	sing	1.47Å	1.47Å
C5	C4	sing	1.51Å	1.51Å
C6	C5	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
CL1	C9	sing	1.74Å	1.74Å
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C5	doub	1.38Å	1.38Å	Aromatic
N1	C11	sing	1.47Å	1.47Å
C11	C12	sing	1.53Å	1.51Å
C12	N	sing	1.47Å	1.46Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	119.2°	120.0°
C	C1	N	118.1°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H17	109.5°	109.5°
C1	C	H1	109.5°	109.4°
O	C1	N	122.7°	120.0°
C1	N	C2	123.2°	120.9°
C1	N	C12	126.6°	120.9°
N	C2	C3	109.8°	108.5°
C2	N	C12	110.2°	118.2°
N	C2	H2	109.4°	109.6°
N	C2	H3	109.4°	109.7°
C2	C3	N1	112.0°	109.4°
C3	C2	H2	109.4°	109.6°
C3	C2	H3	109.4°	109.8°
C2	C3	H4	108.8°	109.4°
C2	C3	H5	108.8°	109.5°
C3	N1	C4	109.9°	111.0°
C3	N1	C11	110.9°	111.3°
N1	C3	H4	108.8°	109.5°
N1	C3	H5	108.8°	109.5°
N1	C4	C5	114.4°	109.5°
C4	N1	C11	112.1°	111.0°
N1	C4	H6	108.2°	109.5°
N1	C4	H7	108.2°	109.5°
C4	C5	C6	121.4°	120.0°
C4	C5	C10	120.0°	120.0°
C5	C4	H6	108.2°	109.5°
C5	C4	H7	108.2°	109.5°
C5	C6	C7	120.5°	120.1°
C6	C5	C10	118.6°	120.0°
C5	C6	H8	119.8°	120.0°
C6	C7	C8	120.7°	120.0°
C7	C6	H8	119.7°	120.0°
C6	C7	H9	119.6°	120.0°
C7	C8	C9	118.5°	120.0°
C8	C7	H9	119.7°	120.0°
C7	C8	H10	120.7°	120.0°
C8	C9	CL1	120.1°	120.0°
C8	C9	C10	121.3°	120.0°
C9	C8	H10	120.8°	120.0°
CL1	C9	C10	118.6°	120.0°
C9	C10	C5	120.4°	119.9°
C9	C10	H11	119.8°	120.0°
C5	C10	H11	119.8°	120.0°
N1	C11	C12	110.7°	109.3°
N1	C11	H12	109.2°	109.5°
N1	C11	H13	109.2°	109.4°
C11	C12	N	109.1°	108.5°
C12	C11	H12	109.2°	109.5°
C12	C11	H13	109.2°	109.5°
C11	C12	H14	109.6°	109.6°
C11	C12	H15	109.6°	109.6°
N	C12	H14	109.6°	109.6°
N	C12	H15	109.6°	109.6°
H6	C4	H7	109.5°	109.4°
H	C	H17	109.4°	109.5°
H	C	H1	109.5°	109.5°
H17	C	H1	109.5°	109.5°
H12	C11	H13	109.4°	109.5°
H14	C12	H15	109.5°	109.8°
H2	C2	H3	109.4°	109.6°
H4	C3	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	N	179.5°	179.9°
C	C1	N	C2	169.9°	4.7°
C	C1	N	C12	8.2°	175.2°
C1	C	H	H17	120.0°	120.0°
C1	C	H	H1	120.0°	119.9°
C1	C	H17	H1	120.0°	120.0°
O	C1	N	C2	9.6°	175.2°
O	C1	N	C12	172.3°	4.8°
O	C1	C	H	0.0°	174.6°
O	C1	C	H17	120.0°	54.5°
O	C1	C	H1	120.0°	65.5°
C1	N	C2	C12	178.4°	180.0°
C1	N	C2	C3	119.3°	128.8°
C1	N	C12	C11	116.9°	128.8°
N	C1	C	H	179.5°	5.4°
N	C1	C	H17	60.5°	125.4°
N	C1	C	H1	59.5°	114.6°
C1	N	C12	H14	123.1°	9.1°
C1	N	C12	H15	3.0°	111.5°
C1	N	C2	H2	120.7°	111.5°
C1	N	C2	H3	0.8°	8.9°
N	C2	C3	H2	120.1°	119.7°
N	C2	C3	H3	120.1°	119.9°
N	C2	C3	N1	55.2°	53.8°
C2	N	C12	C11	61.4°	51.2°
C2	N	C12	H14	58.5°	170.9°
C2	N	C12	H15	178.7°	68.5°
N	C2	H2	H3	119.8°	120.4°
N	C2	C3	H4	175.5°	66.1°
N	C2	C3	H5	65.2°	173.8°
C2	C3	N1	H4	120.4°	119.9°
C2	C3	N1	H5	120.4°	120.0°
C2	C3	N1	C4	178.2°	172.8°
C2	C3	N1	C11	53.7°	63.0°
C3	C2	N	C12	59.1°	51.2°
C3	C2	H2	H3	119.8°	120.6°
C2	C3	H4	H5	118.9°	120.1°
C3	N1	C4	C11	123.8°	124.4°
C3	N1	C4	C5	158.7°	170.0°
C3	N1	C11	C12	55.6°	63.1°
C3	N1	C4	H6	80.6°	49.9°
C3	N1	C4	H7	37.9°	70.0°
C3	N1	C11	H12	175.8°	177.0°
C3	N1	C11	H13	64.6°	56.9°
N1	C3	C2	H2	64.9°	65.9°
N1	C3	C2	H3	175.3°	173.7°
N1	C3	H4	H5	118.8°	120.1°
N1	C4	C5	H6	120.7°	120.0°
N1	C4	C5	H7	120.7°	120.0°
N1	C4	C5	C6	85.2°	90.0°
N1	C4	C5	C10	94.7°	90.2°
C4	N1	C11	C12	178.9°	172.7°
N1	C4	H6	H7	117.7°	120.0°
C4	N1	C11	H12	60.9°	52.7°
C4	N1	C11	H13	58.7°	67.4°
C4	N1	C3	H4	61.5°	67.3°
C4	N1	C3	H5	57.8°	52.8°
C4	C5	C6	C10	180.0°	179.7°
C4	C5	C6	C7	179.9°	179.9°
C4	C5	C10	C9	180.0°	179.7°
C5	C4	N1	C11	34.9°	65.7°
C5	C4	H6	H7	117.8°	120.0°
C4	C5	C6	H8	0.1°	0.0°
C4	C5	C10	H11	0.0°	0.0°
C5	C6	C7	H8	180.0°	179.9°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C10	C9	0.0°	0.5°
C6	C5	C4	H6	35.5°	30.0°
C6	C5	C4	H7	154.1°	150.0°
C5	C6	C7	H9	179.6°	180.0°
C6	C5	C10	H11	180.0°	179.7°
C6	C7	C8	H9	180.0°	180.0°
C6	C7	C8	C9	0.5°	0.1°
C7	C6	C5	C10	0.1°	0.3°
C6	C7	C8	H10	179.4°	179.9°
C7	C8	C9	H10	180.0°	179.9°
C7	C8	C9	CL1	180.0°	180.0°
C7	C8	C9	C10	0.5°	0.3°
C8	C7	C6	H8	179.6°	180.0°
C8	C9	CL1	C10	179.6°	179.8°
C8	C9	C10	C5	0.2°	0.5°
C9	C8	C7	H9	179.4°	180.0°
C8	C9	C10	H11	179.8°	179.7°
CL1	C9	C10	C5	179.8°	179.7°
CL1	C9	C8	H10	0.1°	0.1°
CL1	C9	C10	H11	0.2°	0.0°
C9	C10	C5	H11	180.0°	179.7°
C10	C9	C8	H10	179.5°	179.9°
C10	C5	C4	H6	144.6°	149.7°
C10	C5	C4	H7	26.0°	29.8°
C10	C5	C6	H8	179.9°	179.8°
N1	C11	C12	H12	120.2°	120.0°
N1	C11	C12	H13	120.2°	119.9°
N1	C11	C12	N	59.5°	53.8°
C11	N1	C4	H6	155.6°	174.3°
C11	N1	C4	H7	85.8°	54.4°
N1	C11	H12	H13	119.5°	120.0°
N1	C11	C12	H14	60.4°	173.5°
N1	C11	C12	H15	179.5°	65.9°
C11	N1	C3	H4	174.0°	56.9°
C11	N1	C3	H5	66.7°	177.0°
C11	C12	N	H14	119.9°	119.7°
C11	C12	N	H15	119.9°	119.7°
C12	C11	H12	H13	119.4°	120.1°
C11	C12	H14	H15	120.2°	120.5°
N	C12	C11	H12	179.7°	173.8°
N	C12	C11	H13	60.7°	66.1°
N	C12	H14	H15	120.2°	120.5°
C12	N	C2	H2	60.9°	68.5°
C12	N	C2	H3	179.2°	171.1°
H8	C6	C7	H9	0.4°	0.0°
H9	C7	C8	H10	0.6°	0.1°
H	C	H17	H1	120.0°	120.0°
H12	C11	C12	H14	59.8°	66.5°
H12	C11	C12	H15	60.3°	54.1°
H13	C11	C12	H14	179.4°	53.6°
H13	C11	C12	H15	59.3°	174.2°
H2	C2	C3	H4	55.5°	174.2°
H2	C2	C3	H5	174.7°	54.1°
H3	C2	C3	H4	64.4°	53.7°
H3	C2	C3	H5	54.9°	66.3°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	5RET